LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (4.93938 2.85175 135.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58584 5.70351 6.98534 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -337.92778 -337.92778 1403.7037 -1618.9212 -1618.9212 7448.9535 -337.92778 0 100 -338.37358 -338.37358 262.16472 583.68902 172.16491 30.640237 -338.37358 0 200 -338.3807 -338.3807 8.7551084 28.095796 -12.83694 11.006469 -338.3807 0 300 -338.96607 -338.96607 -844.31654 -1037.4236 160.97025 -1656.4963 -338.96607 0 400 -339.04121 -339.04121 -0.29508073 -45.021593 -30.877781 75.014131 -339.04121 0 500 -339.07394 -339.07394 99.305697 140.9911 185.30164 -28.37565 -339.07394 0 600 -339.08295 -339.08295 -4.2989968 33.291138 -7.1590974 -39.029031 -339.08295 0 700 -339.08689 -339.08689 83.944346 -84.895236 -112.20769 448.93596 -339.08689 0 800 -339.09476 -339.09476 -23.861748 -8.6081295 -56.202409 -6.774706 -339.09476 0 900 -339.09944 -339.09944 -4.9267561 -1.7307798 -9.512802 -3.5366865 -339.09944 0 1000 -339.09967 -339.09967 -12.874493 10.625511 -27.759228 -21.489761 -339.09967 0 1100 -339.09984 -339.09984 -11.735339 -7.5193336 -18.966154 -8.7205301 -339.09984 0 1200 -339.1 -339.1 0.72254171 -0.24864221 2.5593055 -0.14303813 -339.1 0 1300 -339.10004 -339.10004 -1.1027384 -1.332441 -1.3006796 -0.67509459 -339.10004 0 1400 -339.10006 -339.10006 0.31448621 0.96168251 0.20771614 -0.22594004 -339.10006 0 1500 -339.10008 -339.10008 5.3849315 7.2053283 -1.7876201 10.737086 -339.10008 0 1600 -339.10011 -339.10011 0.73879149 0.76859485 0.12206762 1.325712 -339.10011 0 1700 -339.10012 -339.10012 -2.0077321 -0.15808661 -3.1005763 -2.7645335 -339.10012 0 1800 -339.10012 -339.10012 -0.023848366 1.1705396 -1.2297779 -0.012306736 -339.10012 0 1900 -339.10012 -339.10012 -2.6691505 -4.5131671 0.070381176 -3.5646656 -339.10012 0 2000 -339.10012 -339.10012 -0.27003221 0.39863341 0.0097890652 -1.2185191 -339.10012 0 2100 -339.10012 -339.10012 -0.15361111 -0.077111737 0.10238469 -0.48610629 -339.10012 0 2200 -339.10012 -339.10012 -0.12464803 -0.081174562 -0.20139412 -0.091375409 -339.10012 0 2300 -339.10012 -339.10012 -0.26033848 -0.091553654 -0.068881931 -0.62057987 -339.10012 0 2400 -339.10012 -339.10012 -0.11809509 -0.17156946 0.017478248 -0.20019406 -339.10012 0 2500 -339.10012 -339.10012 -0.055873858 -0.097378317 -0.095467123 0.025223864 -339.10012 0 2600 -339.10012 -339.10012 -0.018804079 -0.018075113 -0.012031263 -0.02630586 -339.10012 0 2700 -339.10012 -339.10012 0.020191709 0.063270401 0.033406345 -0.036101621 -339.10012 0 2800 -339.10012 -339.10012 -0.017946492 -0.021140113 -0.050607196 0.017907833 -339.10012 0 2900 -339.10012 -339.10012 0.015925899 0.015030496 0.0063998156 0.026347384 -339.10012 0 3000 -339.10012 -339.10012 -4.7448886e-06 0.00055808878 -0.00049338933 -7.8934124e-05 -339.10012 0 3100 -339.10012 -339.10012 -1.8452748e-05 -7.7443925e-06 -6.5056816e-05 1.7442964e-05 -339.10012 0 3194 -339.10012 -339.10012 -3.0588096e-06 -2.6783348e-06 -3.4773075e-06 -3.0207865e-06 -339.10012 0 Loop time of 127.891 on 1 procs for 3194 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.927780761 -339.100122261 -339.100122261 Force two-norm initial, final = 10.002 9.06473e-09 Force max component initial, final = 8.84431 4.141e-09 Final line search alpha, max atom move = 1 4.141e-09 Iterations, force evaluations = 3194 6386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.77 | 109.77 | 109.77 | 0.0 | 85.83 Neigh | 10.217 | 10.217 | 10.217 | 0.0 | 7.99 Comm | 2.6805 | 2.6805 | 2.6805 | 0.0 | 2.10 Output | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.206 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77026 ave 77026 max 77026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77026 Ave neighs/atom = 664.017 Neighbor list builds = 931 Dangerous builds = 572 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3194 -339.06308 -339.06308 57.47199 -3274.6102 3205.3852 241.64097 -339.06308 0 3200 -339.08187 -339.08187 -499.1386 460.28486 -1385.3507 -572.34995 -339.08187 0 3300 -339.08842 -339.08842 -3.8346953 4.6433392 -5.9208558 -10.226569 -339.08842 0 3400 -339.08879 -339.08879 -1.3471172 27.374157 -14.320921 -17.094588 -339.08879 0 3500 -339.08888 -339.08888 -13.213965 -9.8072183 -7.1550367 -22.679639 -339.08888 0 3600 -339.08904 -339.08904 -2.9728974 -2.7619427 -14.891726 8.7349769 -339.08904 0 3700 -339.08907 -339.08907 -2.1348663 -2.9228946 -1.7025274 -1.7791768 -339.08907 0 3800 -339.08909 -339.08909 -2.4866369 -4.6431045 0.63375984 -3.4505661 -339.08909 0 3900 -339.08909 -339.08909 -0.5915541 3.4206277 -5.4208473 0.22555723 -339.08909 0 4000 -339.08909 -339.08909 0.015770991 0.26034639 0.30020243 -0.51323585 -339.08909 0 4100 -339.08909 -339.08909 0.063191815 0.11957986 0.33845725 -0.26846166 -339.08909 0 4200 -339.08909 -339.08909 -0.14733724 -0.74572486 -0.12991038 0.43362352 -339.08909 0 4300 -339.08909 -339.08909 -0.4056197 -0.33556235 -0.51125167 -0.37004506 -339.08909 0 4400 -339.08909 -339.08909 0.0080994093 -0.083103751 0.013211014 0.094190964 -339.08909 0 4500 -339.08909 -339.08909 0.044505203 -0.042613772 -0.026316123 0.2024455 -339.08909 0 4600 -339.08909 -339.08909 0.0078147752 0.12921009 -0.072319389 -0.033446371 -339.08909 0 4700 -339.08909 -339.08909 0.0030899167 0.0032169867 0.0028957499 0.0031570133 -339.08909 0 4800 -339.08909 -339.08909 3.4889514e-06 -1.4782841e-05 4.6692794e-05 -2.1443099e-05 -339.08909 0 4856 -339.08909 -339.08909 0.0004510899 0.00050339734 0.0004283315 0.00042154086 -339.08909 0 Loop time of 62.397 on 1 procs for 1662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.063075692 -339.089091956 -339.089091956 Force two-norm initial, final = 5.44999 1.23098e-06 Force max component initial, final = 3.88711 5.9975e-07 Final line search alpha, max atom move = 1 5.9975e-07 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.534 | 56.534 | 56.534 | 0.0 | 90.60 Neigh | 2.2684 | 2.2684 | 2.2684 | 0.0 | 3.64 Comm | 0.94281 | 0.94281 | 0.94281 | 0.0 | 1.51 Output | 0.01732 | 0.01732 | 0.01732 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.635 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 191 Dangerous builds = 102 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -339.08909 -339.08909 0.0004510901 0.00050339735 0.00042833218 0.00042154078 -339.08909 0 4900 -339.08909 -339.08909 -5.8569017e-07 1.9347384e-05 2.0295971e-05 -4.1400426e-05 -339.08909 0 4910 -339.08909 -339.08909 2.5032968e-08 -5.4930441e-07 -2.6418078e-07 8.8858409e-07 -339.08909 0 Loop time of 1.95868 on 1 procs for 54 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 = -339.089091956 -339.089091956 -339.089091956 Force two-norm initial, final = 1.17174e-06 1.5023e-08 Force max component initial, final = 5.97614e-07 3.1397e-09 Final line search alpha, max atom move = 1 3.1397e-09 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067154 | 0.067154 | 0.067154 | 0.0 | 3.43 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Other | | 0.05629 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76906 ave 76906 max 76906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76906 Ave neighs/atom = 662.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4910 -339.07816 -339.07816 14.425056 -400.25781 371.4091 72.123879 -339.07816 0 5000 -339.07838 -339.07838 -1.1589616 0.97736766 -1.7573564 -2.696896 -339.07838 0 5100 -339.07838 -339.07838 -0.91823836 -1.4121805 -0.38123791 -0.96129667 -339.07838 0 5200 -339.07838 -339.07838 -0.2107748 0.47683547 -0.2314011 -0.87775878 -339.07838 0 5300 -339.07838 -339.07838 0.17112739 0.28720224 0.18163582 0.044544124 -339.07838 0 5400 -339.07838 -339.07838 -0.087347353 -0.067571546 -0.14943891 -0.045031603 -339.07838 0 5452 -339.07838 -339.07838 0.037712656 0.027820222 0.053240974 0.032076771 -339.07838 0 Loop time of 19.7653 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.078161248 -339.078384024 -339.078384024 Force two-norm initial, final = 0.654421 8.15758e-05 Force max component initial, final = 0.475171 6.31832e-05 Final line search alpha, max atom move = 1 6.31832e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 92.70 Neigh | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.79 Comm | 0.26093 | 0.26093 | 0.26093 | 0.0 | 1.32 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.01 Other | | 1.023 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5452 -339.05029 -339.05029 31.861043 -423.33477 354.84115 164.07675 -339.05029 0 5500 -339.05069 -339.05069 1.7367165 -17.572819 14.018671 8.7642972 -339.05069 0 5600 -339.0507 -339.0507 -0.066514378 0.30734535 0.016139305 -0.52302779 -339.0507 0 5700 -339.0507 -339.0507 0.91490904 0.65994037 0.6021226 1.4826641 -339.0507 0 5800 -339.0507 -339.0507 0.059310965 -0.026395777 0.35480153 -0.15047285 -339.0507 0 5900 -339.0507 -339.0507 -0.028589503 -0.057869375 0.00017832819 -0.028077462 -339.0507 0 6000 -339.0507 -339.0507 7.704592e-06 0.00086150452 -0.00087023664 3.1845894e-05 -339.0507 0 6100 -339.0507 -339.0507 0.00013578966 -2.9957651e-07 0.0003204002 8.7268341e-05 -339.0507 0 6161 -339.0507 -339.0507 1.6006215e-06 6.5370424e-06 -3.5355298e-06 1.8003517e-06 -339.0507 0 Loop time of 26.127 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.050292991 -339.050700787 -339.050700787 Force two-norm initial, final = 0.686883 1.01789e-08 Force max component initial, final = 0.502576 7.76423e-09 Final line search alpha, max atom move = 1 7.76423e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.177 | 24.177 | 24.177 | 0.0 | 92.54 Neigh | 0.44605 | 0.44605 | 0.44605 | 0.0 | 1.71 Comm | 0.40522 | 0.40522 | 0.40522 | 0.0 | 1.55 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.09 Other | | 1.076 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76778 ave 76778 max 76778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76778 Ave neighs/atom = 661.879 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 : 6161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6161 -339.01239 -339.01239 45.800102 -414.80746 322.91755 229.29021 -339.01239 0 6200 -339.01294 -339.01294 -1.6167579 -1.7427137 -3.2925752 0.18501518 -339.01294 0 6300 -339.01297 -339.01297 -0.26817431 -2.2840918 -0.17083794 1.6504068 -339.01297 0 6400 -339.01297 -339.01297 -1.0342844 -1.125954 -0.26531403 -1.7115851 -339.01297 0 6500 -339.01297 -339.01297 0.0071761241 0.16647577 0.073712282 -0.21865968 -339.01297 0 6600 -339.01297 -339.01297 -0.094943161 -0.14404183 -0.12859382 -0.012193836 -339.01297 0 6700 -339.01297 -339.01297 0.077441684 0.053803368 0.059722643 0.11879904 -339.01297 0 6778 -339.01297 -339.01297 -0.018156162 -0.0090555092 -0.011337413 -0.034075564 -339.01297 0 Loop time of 22.7103 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.012389945 -339.012965759 -339.012965759 Force two-norm initial, final = 0.685988 4.42911e-05 Force max component initial, final = 0.492474 4.04523e-05 Final line search alpha, max atom move = 1 4.04523e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.798 | 20.798 | 20.798 | 0.0 | 91.58 Neigh | 0.40641 | 0.40641 | 0.40641 | 0.0 | 1.79 Comm | 0.48401 | 0.48401 | 0.48401 | 0.0 | 2.13 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 1.02 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 6778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6778 -338.97132 -338.97132 49.656436 -379.40755 278.76339 249.61347 -338.97132 0 6800 -338.97187 -338.97187 4.2957163 -7.1028832 17.808022 2.1820101 -338.97187 0 6900 -338.97193 -338.97193 -1.9348976 -0.75972921 -5.4917162 0.44675244 -338.97193 0 7000 -338.97193 -338.97193 -0.18320005 0.019577665 0.00812464 -0.57730245 -338.97193 0 7100 -338.97193 -338.97193 -0.16710642 -0.47107853 -0.32954262 0.2993019 -338.97193 0 7200 -338.97193 -338.97193 0.016548323 0.0095445377 0.044992881 -0.0048924493 -338.97193 0 7300 -338.97193 -338.97193 0.0027733209 0.0024847754 0.0019802357 0.0038549516 -338.97193 0 7400 -338.97193 -338.97193 1.571992e-06 -0.00099720739 -0.00013768939 0.0011396127 -338.97193 0 7500 -338.97193 -338.97193 -0.0001510988 -0.0010027886 0.00092026276 -0.00037077059 -338.97193 0 7600 -338.97193 -338.97193 2.6668104e-09 -1.4092044e-08 2.3868432e-08 -1.7759568e-09 -338.97193 0 7700 -338.97193 -338.97193 -2.2905737e-09 2.705588e-09 -6.4519044e-09 -3.1254047e-09 -338.97193 0 7739 -338.97193 -338.97193 -1.7905169e-09 -4.149027e-09 -1.4436698e-09 2.2114613e-10 -338.97193 0 Loop time of 34.9916 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.971315156 -338.971926442 -338.971926442 Force two-norm initial, final = 0.639143 7.14455e-12 Force max component initial, final = 0.450477 4.92833e-12 Final line search alpha, max atom move = 1 4.92833e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.402 | 32.402 | 32.402 | 0.0 | 92.60 Neigh | 0.4218 | 0.4218 | 0.4218 | 0.0 | 1.21 Comm | 0.67569 | 0.67569 | 0.67569 | 0.0 | 1.93 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0025947 | 0.0025947 | 0.0025947 | 0.0 | 0.01 Other | | 1.489 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7739 -338.9329 -338.9329 48.821455 -319.72226 226.9616 239.22502 -338.9329 0 7800 -338.93339 -338.93339 -6.0328157 -2.4939695 -15.276713 -0.32776503 -338.93339 0 7900 -338.93341 -338.93341 0.50482405 -1.3020506 1.9912282 0.82529454 -338.93341 0 8000 -338.93341 -338.93341 0.0050462522 0.20333211 -0.70509286 0.51689951 -338.93341 0 8100 -338.93341 -338.93341 -0.031090806 0.13348278 -0.098632225 -0.12812297 -338.93341 0 8200 -338.93341 -338.93341 0.08106332 0.071021925 0.072780722 0.099387313 -338.93341 0 8300 -338.93341 -338.93341 -0.013016487 -0.014492731 -0.013744042 -0.010812686 -338.93341 0 8400 -338.93341 -338.93341 0.00046241842 0.0013000711 0.00016983785 -8.2653681e-05 -338.93341 0 8500 -338.93341 -338.93341 9.8333958e-06 9.6265182e-06 9.7141579e-06 1.0159511e-05 -338.93341 0 8600 -338.93341 -338.93341 -2.915541e-08 -4.266038e-08 -3.1004631e-08 -1.3801219e-08 -338.93341 0 8620 -338.93341 -338.93341 -3.3662603e-09 9.3442195e-10 -6.8268318e-09 -4.206371e-09 -338.93341 0 Loop time of 32.4169 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.932902467 -338.933412691 -338.933412691 Force two-norm initial, final = 0.551952 1.0853e-11 Force max component initial, final = 0.379641 8.10515e-12 Final line search alpha, max atom move = 1 8.10515e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.753 | 29.753 | 29.753 | 0.0 | 91.78 Neigh | 0.58501 | 0.58501 | 0.58501 | 0.0 | 1.80 Comm | 0.33586 | 0.33586 | 0.33586 | 0.0 | 1.04 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.01 Other | | 1.74 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8620 -338.90172 -338.90172 39.694864 -243.13262 167.82404 194.39317 -338.90172 0 8700 -338.90205 -338.90205 -1.9727649 -3.419876 -1.9712233 -0.52719531 -338.90205 0 8800 -338.90205 -338.90205 -0.27762829 0.44947192 -1.3305905 0.04823371 -338.90205 0 8900 -338.90205 -338.90205 0.096858978 0.34001603 0.35075033 -0.40018943 -338.90205 0 9000 -338.90205 -338.90205 -0.66008699 -0.68609839 -0.14218509 -1.1519775 -338.90205 0 9100 -338.90205 -338.90205 0.041795519 -0.050210981 0.074518363 0.10107918 -338.90205 0 9200 -338.90205 -338.90205 -0.010130277 -0.0029587657 -0.012796381 -0.014635685 -338.90205 0 9300 -338.90205 -338.90205 -0.014980608 -0.0084389758 -0.023654627 -0.012848223 -338.90205 0 9400 -338.90205 -338.90205 1.0861355e-07 6.4891894e-08 1.052917e-07 1.5565706e-07 -338.90205 0 9500 -338.90205 -338.90205 3.3470968e-09 9.0066332e-10 2.4642935e-08 -1.5502308e-08 -338.90205 0 9575 -338.90205 -338.90205 -7.6154971e-10 -4.911545e-10 -9.4823607e-10 -8.4525857e-10 -338.90205 0 Loop time of 34.8839 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901721818 -338.902050536 -338.902050536 Force two-norm initial, final = 0.425598 2.26128e-12 Force max component initial, final = 0.288717 1.12592e-12 Final line search alpha, max atom move = 1 1.12592e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.159 | 32.159 | 32.159 | 0.0 | 92.19 Neigh | 0.30772 | 0.30772 | 0.30772 | 0.0 | 0.88 Comm | 0.65854 | 0.65854 | 0.65854 | 0.0 | 1.89 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.022877 | 0.022877 | 0.022877 | 0.0 | 0.07 Other | | 1.736 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -338.88098 -338.88098 27.405709 -154.74784 105.69929 131.26567 -338.88098 0 9600 -338.88112 -338.88112 8.1294529 9.6025124 10.047514 4.7383325 -338.88112 0 9700 -338.88113 -338.88113 0.50752485 0.95335666 0.19238168 0.3768362 -338.88113 0 9800 -338.88113 -338.88113 -0.69099259 -0.38357563 -0.81626207 -0.87314008 -338.88113 0 9900 -338.88113 -338.88113 0.204418 0.10832472 0.30302129 0.20190799 -338.88113 0 10000 -338.88113 -338.88113 0.009853951 0.0028965958 0.0086517226 0.018013534 -338.88113 0 10100 -338.88113 -338.88113 0.0026839676 0.011710075 0.0029454075 -0.0066035796 -338.88113 0 10200 -338.88113 -338.88113 -0.0082038013 -0.010631545 -0.0086605534 -0.0053193057 -338.88113 0 10300 -338.88113 -338.88113 -0.00017608016 -0.00022543613 -0.00012245674 -0.00018034762 -338.88113 0 10400 -338.88113 -338.88113 -2.1087238e-08 -7.7258181e-08 6.2528849e-08 -4.8532383e-08 -338.88113 0 10472 -338.88113 -338.88113 -5.8587449e-09 4.0980635e-09 -1.9359459e-08 -2.3148394e-09 -338.88113 0 Loop time of 34.2369 on 1 procs for 897 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 = -338.880983368 -338.881130078 -338.881130078 Force two-norm initial, final = 0.275631 2.39996e-11 Force max component initial, final = 0.183771 2.29892e-11 Final line search alpha, max atom move = 1 2.29892e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.684 | 31.684 | 31.684 | 0.0 | 92.54 Neigh | 0.26744 | 0.26744 | 0.26744 | 0.0 | 0.78 Comm | 0.70692 | 0.70692 | 0.70692 | 0.0 | 2.06 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.01 Other | | 1.576 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 10472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10472 -338.87264 -338.87264 9.6237015 -63.333081 40.876093 51.328093 -338.87264 0 10500 -338.87267 -338.87267 -5.9449098 5.4162791 -8.0613271 -15.189681 -338.87267 0 10600 -338.87267 -338.87267 0.39415131 0.0052115946 0.32999908 0.84724327 -338.87267 0 10700 -338.87267 -338.87267 -0.2262011 -0.54603453 -0.69317473 0.56060597 -338.87267 0 10800 -338.87267 -338.87267 0.0038094262 -0.030455606 -0.029138629 0.071022514 -338.87267 0 10853 -338.87267 -338.87267 -0.011159623 -0.001448705 -0.022303434 -0.0097267303 -338.87267 0 Loop time of 14.7952 on 1 procs for 381 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 = -338.872644179 -338.87267082 -338.87267082 Force two-norm initial, final = 0.110117 4.13529e-05 Force max component initial, final = 0.0752143 2.6487e-05 Final line search alpha, max atom move = 1 2.6487e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.797 | 13.797 | 13.797 | 0.0 | 93.26 Neigh | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.77 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 0.94 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.7449 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 10853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10853 -338.87744 -338.87744 -5.3833766 36.651522 -24.227717 -28.573935 -338.87744 0 10900 -338.87746 -338.87746 -1.7442847 0.62422565 -4.0126126 -1.8444673 -338.87746 0 11000 -338.87746 -338.87746 0.19621318 0.10973377 -0.32632077 0.80522655 -338.87746 0 11100 -338.87746 -338.87746 0.029200102 -0.36452629 -0.051560595 0.50368719 -338.87746 0 11200 -338.87746 -338.87746 -0.027411475 0.016270264 0.064813904 -0.16331859 -338.87746 0 11300 -338.87746 -338.87746 -0.0088159439 -0.010063022 -0.0044023615 -0.011982448 -338.87746 0 11400 -338.87746 -338.87746 -0.00047221831 -0.016202976 -0.01234356 0.027129881 -338.87746 0 11409 -338.87746 -338.87746 0.0084838321 0.0022862211 0.017440525 0.0057247497 -338.87746 0 Loop time of 21.4536 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 = -338.877444679 -338.87745609 -338.87745609 Force two-norm initial, final = 0.0636592 2.21474e-05 Force max component initial, final = 0.0435279 2.07129e-05 Final line search alpha, max atom move = 1 2.07129e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.864 | 19.864 | 19.864 | 0.0 | 92.59 Neigh | 0.11749 | 0.11749 | 0.11749 | 0.0 | 0.55 Comm | 0.43241 | 0.43241 | 0.43241 | 0.0 | 2.02 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.01 Other | | 1.038 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 11409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11409 -338.89498 -338.89498 -22.755892 130.25706 -89.216105 -109.30863 -338.89498 0 11500 -338.89509 -338.89509 -1.0792865 2.0069211 -3.0173314 -2.2274493 -338.89509 0 11600 -338.89509 -338.89509 -0.082362318 -0.83663093 0.46248609 0.12705788 -338.89509 0 11700 -338.89509 -338.89509 -0.052860395 0.083790505 -0.07440329 -0.1679684 -338.89509 0 11800 -338.89509 -338.89509 0.023962596 0.021307913 0.020040473 0.030539401 -338.89509 0 11900 -338.89509 -338.89509 0.0023461012 0.0019103966 -0.0048590547 0.0099869616 -338.89509 0 12000 -338.89509 -338.89509 0.012921197 -0.00060774606 0.011813495 0.027557843 -338.89509 0 12100 -338.89509 -338.89509 0.0027886436 0.0090596597 0.0019553567 -0.0026490856 -338.89509 0 12200 -338.89509 -338.89509 -6.8568502e-08 -2.5642121e-07 -9.2777664e-08 1.4349337e-07 -338.89509 0 12300 -338.89509 -338.89509 2.9797643e-08 -2.8329324e-08 -3.8823773e-08 1.5654603e-07 -338.89509 0 12400 -338.89509 -338.89509 -9.4002078e-09 -2.828866e-08 -7.4805833e-09 7.5686197e-09 -338.89509 0 12414 -338.89509 -338.89509 -6.6166294e-10 -1.3221514e-08 1.3063868e-08 -1.8273427e-09 -338.89509 0 Loop time of 37.525 on 1 procs for 1005 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 = -338.894980654 -338.895085515 -338.895085515 Force two-norm initial, final = 0.23138 2.86186e-11 Force max component initial, final = 0.154694 1.56997e-11 Final line search alpha, max atom move = 1 1.56997e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.834 | 34.834 | 34.834 | 0.0 | 92.83 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 0.89 Comm | 0.56734 | 0.56734 | 0.56734 | 0.0 | 1.51 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.01903 | 0.01903 | 0.01903 | 0.0 | 0.05 Other | | 1.77 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -338.92359 -338.92359 -36.61167 216.85445 -152.01641 -174.67305 -338.92359 0 12500 -338.92386 -338.92386 3.8958246 6.8577932 0.66583617 4.1638445 -338.92386 0 12600 -338.92386 -338.92386 0.028395937 -0.25435892 0.067746464 0.27180027 -338.92386 0 12700 -338.92386 -338.92386 0.28089288 0.28822631 0.51819959 0.03625274 -338.92386 0 12792 -338.92386 -338.92386 -0.0095078919 0.00017583859 -0.0058695685 -0.022829946 -338.92386 0 Loop time of 14.3321 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923587971 -338.92386047 -338.92386047 Force two-norm initial, final = 0.381902 5.25395e-05 Force max component initial, final = 0.257529 2.71137e-05 Final line search alpha, max atom move = 1 2.71137e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.877 | 12.877 | 12.877 | 0.0 | 89.85 Neigh | 0.52987 | 0.52987 | 0.52987 | 0.0 | 3.70 Comm | 0.28068 | 0.28068 | 0.28068 | 0.0 | 1.96 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.01 Other | | 0.6428 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 12792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12792 -338.96035 -338.96035 -47.876861 291.57122 -209.53236 -225.66945 -338.96035 0 12800 -338.9607 -338.9607 -9.0131752 -71.841077 47.519617 -2.7180658 -338.9607 0 12900 -338.96081 -338.96081 12.443612 9.295447 9.4820907 18.553299 -338.96081 0 13000 -338.96081 -338.96081 -0.61482054 -1.0886184 -0.71695211 -0.038891137 -338.96081 0 13100 -338.96081 -338.96081 -0.071901057 0.81338111 -0.45330516 -0.57577912 -338.96081 0 13200 -338.96081 -338.96081 0.0066138789 -0.017029292 0.023409086 0.013461843 -338.96081 0 13300 -338.96081 -338.96081 -0.0030978444 -0.0038451395 -0.003935471 -0.0015129227 -338.96081 0 13400 -338.96081 -338.96081 -0.00025897253 -0.00046495715 -0.00035769418 4.5733736e-05 -338.96081 0 13403 -338.96081 -338.96081 -0.00010864884 -7.750301e-05 -0.00011053055 -0.00013791296 -338.96081 0 Loop time of 22.8798 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.960353266 -338.960810894 -338.960810894 Force two-norm initial, final = 0.509865 2.51388e-07 Force max component initial, final = 0.346243 1.63785e-07 Final line search alpha, max atom move = 1 1.63785e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.832 | 20.832 | 20.832 | 0.0 | 91.05 Neigh | 0.64737 | 0.64737 | 0.64737 | 0.0 | 2.83 Comm | 0.42446 | 0.42446 | 0.42446 | 0.0 | 1.86 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.17 Other | | 0.9369 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 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 : 13403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13403 -339.00103 -339.00103 -51.119976 355.82668 -263.20397 -245.98263 -339.00103 0 13500 -339.00161 -339.00161 0.41561968 -3.6920775 0.59921967 4.3397169 -339.00161 0 13600 -339.00161 -339.00161 1.0498054 0.8080546 0.99272981 1.3486318 -339.00161 0 13700 -339.00161 -339.00161 -0.047859525 -0.073156081 0.030016279 -0.10043877 -339.00161 0 13800 -339.00161 -339.00161 -0.037659926 -0.16794099 -0.22574722 0.28070843 -339.00161 0 13900 -339.00161 -339.00161 0.090226605 0.40488238 0.05319111 -0.18739368 -339.00161 0 14000 -339.00161 -339.00161 0.14237915 0.16976197 -0.0010214215 0.25839691 -339.00161 0 14100 -339.00161 -339.00161 -0.097591198 -0.081154709 -0.10071888 -0.11090001 -339.00161 0 14200 -339.00161 -339.00161 -0.073733899 -0.10580801 -0.12143143 0.0060377396 -339.00161 0 14300 -339.00161 -339.00161 -0.10178314 -0.18292447 -0.15046979 0.028044856 -339.00161 0 14400 -339.00161 -339.00161 -0.058411847 -0.10330915 -0.1071436 0.035217207 -339.00161 0 14500 -339.00161 -339.00161 -0.015887866 0.012783118 -0.013907816 -0.046538899 -339.00161 0 14600 -339.00161 -339.00161 0.0013533575 2.260191e-05 0.00039886525 0.0036386054 -339.00161 0 14700 -339.00161 -339.00161 7.9302335e-07 5.2968733e-06 -3.1822443e-07 -2.5995788e-06 -339.00161 0 14800 -339.00161 -339.00161 1.9909336e-07 1.2435584e-07 2.6587908e-07 2.0704517e-07 -339.00161 0 14900 -339.00161 -339.00161 -2.725223e-09 -1.8786797e-09 -1.3308462e-09 -4.966143e-09 -339.00161 0 14988 -339.00161 -339.00161 -2.1272529e-09 -3.6004469e-09 -9.5330789e-10 -1.8280039e-09 -339.00161 0 Loop time of 58.6588 on 1 procs for 1585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.001032231 -339.0016129 -339.0016129 Force two-norm initial, final = 0.607621 5.80227e-12 Force max component initial, final = 0.422518 4.27355e-12 Final line search alpha, max atom move = 1 4.27355e-12 Iterations, force evaluations = 1585 3170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.719 | 53.719 | 53.719 | 0.0 | 91.58 Neigh | 0.98858 | 0.98858 | 0.98858 | 0.0 | 1.69 Comm | 1.0348 | 1.0348 | 1.0348 | 0.0 | 1.76 Output | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.03 Modify | 0.045033 | 0.045033 | 0.045033 | 0.0 | 0.08 Other | | 2.854 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14988 -339.04013 -339.04013 -47.54753 398.92183 -307.7947 -233.76973 -339.04013 0 15000 -339.04061 -339.04061 -9.8613393 0.80538789 -2.878018 -27.511388 -339.04061 0 15100 -339.04072 -339.04072 -4.5139088 4.8993702 -8.2621106 -10.178986 -339.04072 0 15200 -339.04072 -339.04072 -0.010054246 0.85251138 -1.0452155 0.16254139 -339.04072 0 15300 -339.04072 -339.04072 0.23056819 0.61879876 0.071347618 0.0015581816 -339.04072 0 15400 -339.04072 -339.04072 0.018603112 0.036306479 0.020463396 -0.00096053855 -339.04072 0 15500 -339.04072 -339.04072 0.0002610699 -0.00057007351 0.00040034567 0.00095293754 -339.04072 0 15600 -339.04072 -339.04072 5.5862437e-06 -0.00010290843 0.00016429726 -4.4630095e-05 -339.04072 0 15700 -339.04072 -339.04072 5.9258811e-07 6.7762074e-07 5.9017955e-07 5.0996403e-07 -339.04072 0 15733 -339.04072 -339.04072 -1.7184042e-07 -1.677265e-06 -1.45046e-06 2.6122037e-06 -339.04072 0 Loop time of 28.1316 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.040133506 -339.040718074 -339.040718074 Force two-norm initial, final = 0.66484 4.16454e-09 Force max component initial, final = 0.473658 3.10185e-09 Final line search alpha, max atom move = 1 3.10185e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 91.01 Neigh | 0.76768 | 0.76768 | 0.76768 | 0.0 | 2.73 Comm | 0.55224 | 0.55224 | 0.55224 | 0.0 | 1.96 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.08 Other | | 1.188 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15733 -339.07111 -339.07111 -33.935968 417.69144 -341.65359 -177.84576 -339.07111 0 15800 -339.07154 -339.07154 0.089643626 -5.9634409 13.287827 -7.0554553 -339.07154 0 15900 -339.07155 -339.07155 1.3343987 1.868142 0.31580939 1.8192448 -339.07155 0 16000 -339.07155 -339.07155 -0.21407026 -1.3715861 0.67556896 0.053806374 -339.07155 0 16100 -339.07155 -339.07155 -0.10269628 -0.14396567 -0.17138222 0.0072590469 -339.07155 0 16200 -339.07155 -339.07155 0.0071929525 0.0073240111 0.003688279 0.010566567 -339.07155 0 16300 -339.07155 -339.07155 0.00073740375 9.7214038e-05 -0.00099674004 0.0031117372 -339.07155 0 16400 -339.07155 -339.07155 2.3007923e-05 -2.4681615e-05 1.4559488e-05 7.9145898e-05 -339.07155 0 16453 -339.07155 -339.07155 8.9917793e-07 1.4408613e-06 2.8564425e-07 9.710282e-07 -339.07155 0 Loop time of 27.0945 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.071109124 -339.071554583 -339.071554583 Force two-norm initial, final = 0.677845 3.61056e-09 Force max component initial, final = 0.495904 1.70987e-09 Final line search alpha, max atom move = 1 1.70987e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.637 | 24.637 | 24.637 | 0.0 | 90.93 Neigh | 0.61978 | 0.61978 | 0.61978 | 0.0 | 2.29 Comm | 0.58503 | 0.58503 | 0.58503 | 0.0 | 2.16 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 1.251 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16453 -339.08689 -339.08689 -17.22887 404.19256 -365.93146 -89.947713 -339.08689 0 16500 -339.08714 -339.08714 -2.9604673 1.5271345 -6.8324463 -3.57609 -339.08714 0 16600 -339.08715 -339.08715 0.41378282 0.19735329 2.0466322 -1.0026371 -339.08715 0 16700 -339.08715 -339.08715 0.32193922 0.63632618 -0.93572285 1.2652143 -339.08715 0 16800 -339.08715 -339.08715 -0.057725761 0.30957276 -0.15202421 -0.33072583 -339.08715 0 16900 -339.08715 -339.08715 0.0003812945 0.0031461222 -0.0030369612 0.0010347224 -339.08715 0 17000 -339.08715 -339.08715 0.00047987371 -0.0006998407 0.0018831742 0.00025628758 -339.08715 0 17004 -339.08715 -339.08715 -0.0013843881 -0.0027566178 0.0001305672 -0.0015271138 -339.08715 0 Loop time of 20.3853 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.086893454 -339.087150511 -339.087150511 Force two-norm initial, final = 0.656997 3.75368e-06 Force max component initial, final = 0.479853 3.27121e-06 Final line search alpha, max atom move = 1 3.27121e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 92.58 Neigh | 0.22252 | 0.22252 | 0.22252 | 0.0 | 1.09 Comm | 0.44217 | 0.44217 | 0.44217 | 0.0 | 2.17 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.01 Other | | 0.8462 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17004 -339.08073 -339.08073 9.8104078 365.2608 -377.70985 41.880278 -339.08073 0 17100 -339.08093 -339.08093 -1.1712386 -1.1953981 -0.44382592 -1.8744917 -339.08093 0 17200 -339.08093 -339.08093 -1.3269394 -2.1140676 0.0045650495 -1.8713157 -339.08093 0 17300 -339.08093 -339.08093 0.10852852 1.2078676 -0.31973926 -0.5625428 -339.08093 0 17400 -339.08093 -339.08093 -0.051294584 -0.12421602 -0.04039668 0.010728948 -339.08093 0 17447 -339.08093 -339.08093 -0.097837291 -0.0370664 -0.12897624 -0.12746924 -339.08093 0 Loop time of 16.3125 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 = -339.080728669 -339.08092699 -339.08092699 Force two-norm initial, final = 0.626098 0.000221371 Force max component initial, final = 0.448402 0.000153178 Final line search alpha, max atom move = 1 0.000153178 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.142 | 15.142 | 15.142 | 0.0 | 92.82 Neigh | 0.069031 | 0.069031 | 0.069031 | 0.0 | 0.42 Comm | 0.33419 | 0.33419 | 0.33419 | 0.0 | 2.05 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.01 Other | | 0.7664 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17447 -339.04742 -339.04742 40.827766 293.70078 -374.43674 203.21926 -339.04742 0 17500 -339.04788 -339.04788 2.7768059 1.3758711 7.480393 -0.52584623 -339.04788 0 17600 -339.04789 -339.04789 -0.38381476 -1.5289989 -0.73015291 1.1077075 -339.04789 0 17700 -339.04789 -339.04789 1.220652 2.0264602 1.2007549 0.43474083 -339.04789 0 17800 -339.04789 -339.04789 -0.099232652 0.79103557 -0.73078665 -0.35794688 -339.04789 0 17900 -339.04789 -339.04789 -0.075771622 -0.10247556 -0.066537227 -0.058302078 -339.04789 0 18000 -339.04789 -339.04789 -0.026195723 -0.076841728 -0.021862243 0.020116803 -339.04789 0 18100 -339.04789 -339.04789 -0.044869621 -0.038002907 0.0065436035 -0.10314956 -339.04789 0 18200 -339.04789 -339.04789 0.017955236 0.02200836 -0.0051393011 0.036996648 -339.04789 0 18300 -339.04789 -339.04789 6.4799754e-05 3.8902347e-05 0.00021412738 -5.8630463e-05 -339.04789 0 18341 -339.04789 -339.04789 1.3013729e-07 -2.145303e-06 1.6729247e-06 8.6279014e-07 -339.04789 0 Loop time of 32.8982 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.047415251 -339.047893262 -339.047893262 Force two-norm initial, final = 0.618942 3.53356e-09 Force max component initial, final = 0.444515 2.54622e-09 Final line search alpha, max atom move = 1 2.54622e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.537 | 30.537 | 30.537 | 0.0 | 92.82 Neigh | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.42 Comm | 0.49876 | 0.49876 | 0.49876 | 0.0 | 1.52 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.07 Other | | 1.702 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18341 -338.98442 -338.98442 78.731787 202.82982 -355.79143 389.15697 -338.98442 0 18400 -338.98566 -338.98566 4.5417705 -14.613156 1.3488495 26.889618 -338.98566 0 18500 -338.9857 -338.9857 0.10194886 0.42339287 0.54835075 -0.66589704 -338.9857 0 18600 -338.98571 -338.98571 0.58155239 0.54650081 0.31340683 0.88474953 -338.98571 0 18700 -338.98571 -338.98571 0.65201301 0.5378343 0.82131393 0.59689078 -338.98571 0 18800 -338.98571 -338.98571 0.028251232 -0.059607546 0.011885722 0.13247552 -338.98571 0 18900 -338.98571 -338.98571 0.11956825 0.17100344 0.1137283 0.073973024 -338.98571 0 19000 -338.98571 -338.98571 -0.17029951 -0.21337926 -0.20372357 -0.093795702 -338.98571 0 19100 -338.98571 -338.98571 0.0093190312 0.0091296465 0.0086626605 0.010164787 -338.98571 0 19200 -338.98571 -338.98571 -0.0038553942 -0.0042335788 -0.0035814032 -0.0037512007 -338.98571 0 19300 -338.98571 -338.98571 0.00023203656 0.00011560559 0.00030877633 0.00027172776 -338.98571 0 19400 -338.98571 -338.98571 1.4894918e-07 2.4453892e-05 -1.1718019e-05 -1.2289025e-05 -338.98571 0 19500 -338.98571 -338.98571 9.0770476e-09 5.2908433e-09 -1.5978616e-08 3.7918916e-08 -338.98571 0 19571 -338.98571 -338.98571 -1.6613655e-10 -1.4325489e-09 2.7677469e-09 -1.8336077e-09 -338.98571 0 Loop time of 45.8317 on 1 procs for 1230 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.984415803 -338.985705455 -338.985705455 Force two-norm initial, final = 0.685381 1.34469e-11 Force max component initial, final = 0.462015 3.43826e-12 Final line search alpha, max atom move = 1 3.43826e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.173 | 42.173 | 42.173 | 0.0 | 92.02 Neigh | 0.63584 | 0.63584 | 0.63584 | 0.0 | 1.39 Comm | 0.89065 | 0.89065 | 0.89065 | 0.0 | 1.94 Output | 0.021123 | 0.021123 | 0.021123 | 0.0 | 0.05 Modify | 0.023721 | 0.023721 | 0.023721 | 0.0 | 0.05 Other | | 2.087 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19571 -338.89272 -338.89272 114.63413 93.929957 -325.25339 575.22583 -338.89272 0 19600 -338.89499 -338.89499 -42.715061 9.1891262 -34.867169 -102.46714 -338.89499 0 19700 -338.89528 -338.89528 0.84648176 4.2086052 -6.0574139 4.388254 -338.89528 0 19800 -338.89528 -338.89528 0.14735296 0.38134941 0.71026305 -0.6495536 -338.89528 0 19900 -338.89528 -338.89528 0.097032865 -0.34694829 0.36485701 0.27318987 -338.89528 0 20000 -338.89528 -338.89528 -0.030067838 -0.089243897 -0.037874914 0.036915297 -338.89528 0 20100 -338.89528 -338.89528 -0.018057767 -0.044400699 0.064238522 -0.074011125 -338.89528 0 20200 -338.89528 -338.89528 0.014866607 0.018668894 0.03934576 -0.013414833 -338.89528 0 20300 -338.89528 -338.89528 -0.00076762445 -0.00084948088 -0.00076357097 -0.00068982151 -338.89528 0 20400 -338.89528 -338.89528 -6.6492027e-07 2.1845531e-06 4.2463688e-06 -8.4256828e-06 -338.89528 0 20459 -338.89528 -338.89528 5.6137517e-07 4.3911115e-07 7.3842441e-07 5.0658994e-07 -338.89528 0 Loop time of 33.2858 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.89271524 -338.895280741 -338.895280741 Force two-norm initial, final = 0.818901 1.18855e-09 Force max component initial, final = 0.68298 8.77116e-10 Final line search alpha, max atom move = 1 8.77116e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.248 | 30.248 | 30.248 | 0.0 | 90.87 Neigh | 0.65554 | 0.65554 | 0.65554 | 0.0 | 1.97 Comm | 0.87512 | 0.87512 | 0.87512 | 0.0 | 2.63 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.13 Other | | 1.464 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 20459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20459 -338.77661 -338.77661 146.24331 -17.099766 -286.74593 742.57564 -338.77661 0 20500 -338.78046 -338.78046 65.582076 144.58548 -60.936078 113.09682 -338.78046 0 20600 -338.78067 -338.78067 -5.9470491 -7.4266767 -5.1490023 -5.2654683 -338.78067 0 20700 -338.78068 -338.78068 1.5724186 1.1770478 0.66301732 2.8771908 -338.78068 0 20800 -338.78068 -338.78068 0.82412515 1.4624527 1.2682427 -0.25831989 -338.78068 0 20900 -338.78068 -338.78068 -0.80867024 -1.2298318 -0.59704027 -0.59913864 -338.78068 0 21000 -338.78068 -338.78068 0.16275645 0.064366668 0.18281585 0.24108684 -338.78068 0 21100 -338.78068 -338.78068 -0.054966318 -0.026907899 -0.11083901 -0.027152045 -338.78068 0 21200 -338.78068 -338.78068 0.0013676794 0.0014838961 -0.00034721185 0.002966354 -338.78068 0 21290 -338.78068 -338.78068 0.001265568 -0.0014149944 -0.0026991419 0.0079108404 -338.78068 0 Loop time of 32.3747 on 1 procs for 831 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 = -338.776609535 -338.780682252 -338.780682252 Force two-norm initial, final = 0.98172 1.01077e-05 Force max component initial, final = 0.881815 9.39184e-06 Final line search alpha, max atom move = 1 9.39184e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.514 | 29.514 | 29.514 | 0.0 | 91.16 Neigh | 0.97475 | 0.97475 | 0.97475 | 0.0 | 3.01 Comm | 0.5974 | 0.5974 | 0.5974 | 0.0 | 1.85 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 1.286 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21290 -338.64271 -338.64271 171.47915 -117.54437 -244.81035 876.79217 -338.64271 0 21300 -338.64685 -338.64685 31.810361 18.089512 44.60632 32.735252 -338.64685 0 21400 -338.64814 -338.64814 -3.0908131 3.4966719 -21.602123 8.8330121 -338.64814 0 21500 -338.64816 -338.64816 0.82439474 0.68522349 1.0342441 0.75371666 -338.64816 0 21600 -338.64816 -338.64816 -0.12689557 -0.037454335 0.017729492 -0.36096186 -338.64816 0 21700 -338.64816 -338.64816 0.19086764 0.19639768 0.10806947 0.26813577 -338.64816 0 21780 -338.64816 -338.64816 -0.010890391 -0.015648749 -0.021307265 0.0042848408 -338.64816 0 Loop time of 20.0783 on 1 procs for 490 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 = -338.64270892 -338.648156623 -338.648156623 Force two-norm initial, final = 1.13311 3.44192e-05 Force max component initial, final = 1.04141 2.5317e-05 Final line search alpha, max atom move = 1 2.5317e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 90.17 Neigh | 0.95836 | 0.95836 | 0.95836 | 0.0 | 4.77 Comm | 0.32232 | 0.32232 | 0.32232 | 0.0 | 1.61 Output | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.6906 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 21780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21780 -338.49867 -338.49867 187.16288 -202.04744 -202.63409 966.17016 -338.49867 0 21800 -338.50424 -338.50424 39.488493 55.733148 20.093797 42.638534 -338.50424 0 21900 -338.50502 -338.50502 5.0832165 -2.807888 7.7697091 10.287829 -338.50502 0 22000 -338.50504 -338.50504 0.87569166 1.4461539 -1.2971276 2.4780486 -338.50504 0 22100 -338.50504 -338.50504 -1.0395507 -0.80717831 0.05237238 -2.3638462 -338.50504 0 22200 -338.50504 -338.50504 -0.24358356 -0.18648866 -0.050313629 -0.49394839 -338.50504 0 22300 -338.50504 -338.50504 -0.11520217 -0.048797209 -0.027678891 -0.26913042 -338.50504 0 22384 -338.50504 -338.50504 -0.027995633 -0.078651851 -0.024410371 0.019075323 -338.50504 0 Loop time of 24.7563 on 1 procs for 604 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.49866538 -338.505037794 -338.505037794 Force two-norm initial, final = 1.24358 0.000122206 Force max component initial, final = 1.14786 9.34888e-05 Final line search alpha, max atom move = 1 9.34888e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.17 | 22.17 | 22.17 | 0.0 | 89.55 Neigh | 1.0858 | 1.0858 | 1.0858 | 0.0 | 4.39 Comm | 0.44064 | 0.44064 | 0.44064 | 0.0 | 1.78 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.05887 | 0.05887 | 0.05887 | 0.0 | 0.24 Other | | 1.001 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 22384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22384 -338.35197 -338.35197 193.18034 -261.96472 -164.98432 1006.49 -338.35197 0 22400 -338.35767 -338.35767 -35.766977 -36.905063 -337.00007 266.6042 -338.35767 0 22500 -338.35859 -338.35859 -1.1082199 -4.5411475 -24.43877 25.655258 -338.35859 0 22600 -338.35864 -338.35864 -1.1830628 -1.3036062 -1.4291667 -0.81641556 -338.35864 0 22700 -338.35864 -338.35864 -0.038724539 -1.1251322 -0.69891457 1.7078732 -338.35864 0 22800 -338.35864 -338.35864 -0.028071617 -0.032400897 -0.028559757 -0.023254198 -338.35864 0 22900 -338.35864 -338.35864 -0.0015097569 -0.032838054 -0.0086304014 0.036939185 -338.35864 0 23000 -338.35864 -338.35864 -0.0007253082 0.0012743071 -0.0024535058 -0.00099672597 -338.35864 0 23100 -338.35864 -338.35864 2.9229968e-07 -2.9025987e-05 -1.1352832e-06 3.1038169e-05 -338.35864 0 23140 -338.35864 -338.35864 2.9496409e-08 -5.5520579e-07 3.232515e-07 3.2044352e-07 -338.35864 0 Loop time of 30.9028 on 1 procs for 756 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 = -338.351973708 -338.358637308 -338.358637308 Force two-norm initial, final = 1.29863 1.25918e-08 Force max component initial, final = 1.1961 2.70088e-09 Final line search alpha, max atom move = 1 2.70088e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.578 | 27.578 | 27.578 | 0.0 | 89.24 Neigh | 1.2606 | 1.2606 | 1.2606 | 0.0 | 4.08 Comm | 0.51213 | 0.51213 | 0.51213 | 0.0 | 1.66 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 1.549 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 23140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23140 -338.20908 -338.20908 190.89333 -299.72768 -131.08087 1003.4885 -338.20908 0 23200 -338.21525 -338.21525 -6.4673168 -28.898736 -41.905589 51.402375 -338.21525 0 23300 -338.21545 -338.21545 3.5751651 5.5633766 -1.9053979 7.0675167 -338.21545 0 23400 -338.21547 -338.21547 1.4721525 4.0229556 -1.4825997 1.8761016 -338.21547 0 23500 -338.21547 -338.21547 0.55037992 -5.9768611 1.840931 5.7870699 -338.21547 0 23600 -338.21547 -338.21547 -0.52105162 -0.74016544 -0.36740524 -0.45558419 -338.21547 0 23700 -338.21547 -338.21547 0.21053166 0.33859049 0.16504137 0.12796311 -338.21547 0 23800 -338.21547 -338.21547 -0.002182796 0.064473171 0.0029883013 -0.074009861 -338.21547 0 23900 -338.21547 -338.21547 0.0012917009 0.0024134025 0.0027220355 -0.0012603354 -338.21547 0 24000 -338.21547 -338.21547 -0.0011263905 -0.0011553702 -0.0011498137 -0.0010739876 -338.21547 0 24100 -338.21547 -338.21547 0.00027392849 -1.1363997e-05 5.0028051e-06 0.00082814665 -338.21547 0 24200 -338.21547 -338.21547 -1.8524474e-08 2.1375906e-06 -1.5051301e-06 -6.8803391e-07 -338.21547 0 24260 -338.21547 -338.21547 1.1628041e-07 4.6001474e-07 7.7172822e-07 -8.8290174e-07 -338.21547 0 Loop time of 45.5352 on 1 procs for 1120 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 = -338.209076923 -338.215474523 -338.215474523 Force two-norm initial, final = 1.30027 1.64073e-09 Force max component initial, final = 1.19289 1.04931e-09 Final line search alpha, max atom move = 1 1.04931e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.875 | 40.875 | 40.875 | 0.0 | 89.77 Neigh | 1.7674 | 1.7674 | 1.7674 | 0.0 | 3.88 Comm | 0.70212 | 0.70212 | 0.70212 | 0.0 | 1.54 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 0.01 Other | | 2.187 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 150 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 : 24260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24260 -338.07535 -338.07535 179.22037 -311.66641 -103.88925 953.21676 -338.07535 0 24300 -338.08055 -338.08055 -17.339886 -44.5825 -9.1138166 1.6766591 -338.08055 0 24400 -338.08096 -338.08096 1.4563481 15.362166 -9.4513421 -1.5417795 -338.08096 0 24500 -338.08099 -338.08099 -1.2160088 -0.62533566 -1.0680313 -1.9546596 -338.08099 0 24600 -338.08099 -338.08099 -1.0439145 -1.7804932 0.060201786 -1.4114522 -338.08099 0 24700 -338.08099 -338.08099 -0.094626901 0.0385323 -0.15117023 -0.17124278 -338.08099 0 24800 -338.08099 -338.08099 0.033033911 -0.03069944 0.026511331 0.10328984 -338.08099 0 24900 -338.08099 -338.08099 -0.015270607 -0.01726352 0.010973942 -0.039522243 -338.08099 0 25000 -338.08099 -338.08099 0.0018420679 0.0031178877 -0.0018747044 0.0042830203 -338.08099 0 25072 -338.08099 -338.08099 -7.8726359e-06 -4.5505008e-06 3.3751132e-05 -5.2818539e-05 -338.08099 0 Loop time of 31.892 on 1 procs for 812 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 = -338.075346244 -338.080986298 -338.080986298 Force two-norm initial, final = 1.24134 8.60974e-08 Force max component initial, final = 1.13348 6.2795e-08 Final line search alpha, max atom move = 1 6.2795e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.399 | 28.399 | 28.399 | 0.0 | 89.05 Neigh | 1.4763 | 1.4763 | 1.4763 | 0.0 | 4.63 Comm | 0.54023 | 0.54023 | 0.54023 | 0.0 | 1.69 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0020576 | 0.0020576 | 0.0020576 | 0.0 | 0.01 Other | | 1.474 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 25072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25072 -337.95474 -337.95474 163.7661 -302.34096 -79.160803 872.80007 -337.95474 0 25100 -337.95899 -337.95899 -73.638108 -97.647639 -118.76039 -4.5062964 -337.95899 0 25200 -337.95935 -337.95935 -1.8502211 -4.9504553 -3.343138 2.7429299 -337.95935 0 25300 -337.95936 -337.95936 -0.85748628 -0.1938109 -0.46513198 -1.9135159 -337.95936 0 25400 -337.95936 -337.95936 0.1682248 -0.7646738 0.42581645 0.84353177 -337.95936 0 25500 -337.95936 -337.95936 0.59763216 0.87003703 0.91514629 0.0077131681 -337.95936 0 25600 -337.95936 -337.95936 -0.086124948 0.1714371 -0.43035007 0.00053812484 -337.95936 0 25700 -337.95936 -337.95936 0.056620908 -0.15836887 -0.0080506537 0.33628224 -337.95936 0 25800 -337.95936 -337.95936 0.0098355689 0.0046451228 0.023618283 0.001243301 -337.95936 0 25833 -337.95936 -337.95936 -0.022676588 -0.062058635 0.042082806 -0.048053936 -337.95936 0 Loop time of 29.192 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.954739775 -337.959364012 -337.959364012 Force two-norm initial, final = 1.14057 0.000108961 Force max component initial, final = 1.03816 7.38535e-05 Final line search alpha, max atom move = 1 7.38535e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.031 | 26.031 | 26.031 | 0.0 | 89.17 Neigh | 1.2364 | 1.2364 | 1.2364 | 0.0 | 4.24 Comm | 0.59102 | 0.59102 | 0.59102 | 0.0 | 2.02 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.01 Other | | 1.331 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 111 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 : 25833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25833 -337.85034 -337.85034 141.8418 -276.95814 -59.573612 762.05715 -337.85034 0 25900 -337.85375 -337.85375 1.4022692 43.772306 -1.1343067 -38.431192 -337.85375 0 26000 -337.85382 -337.85382 -1.3989366 -3.3449936 -2.7146799 1.8628638 -337.85382 0 26100 -337.85382 -337.85382 -0.95067145 -2.2061523 0.08385244 -0.7297145 -337.85382 0 26200 -337.85382 -337.85382 0.12681251 0.56512795 -0.73167004 0.54697963 -337.85382 0 26300 -337.85382 -337.85382 0.019081761 0.069333666 -0.059703665 0.047615281 -337.85382 0 26400 -337.85382 -337.85382 -0.0060647836 0.0018236289 -0.0098103589 -0.010207621 -337.85382 0 26500 -337.85382 -337.85382 -0.0034292567 0.0027376924 -0.0013892085 -0.011636254 -337.85382 0 26600 -337.85382 -337.85382 3.2553994e-05 3.6841817e-05 2.870275e-05 3.2117414e-05 -337.85382 0 26700 -337.85382 -337.85382 9.7710654e-09 -4.4800226e-09 9.0588226e-09 2.4734396e-08 -337.85382 0 26800 -337.85382 -337.85382 -4.7514389e-09 2.2390668e-09 -2.2358462e-09 -1.4257537e-08 -337.85382 0 26900 -337.85382 -337.85382 -5.1258235e-09 -6.1405669e-09 -3.1483128e-09 -6.0885907e-09 -337.85382 0 26937 -337.85382 -337.85382 -4.7217185e-09 -5.9533709e-09 -2.3779822e-09 -5.8338025e-09 -337.85382 0 Loop time of 41.3873 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.850342779 -337.853819522 -337.853819522 Force two-norm initial, final = 0.999832 1.0469e-11 Force max component initial, final = 0.906694 7.08641e-12 Final line search alpha, max atom move = 1 7.08641e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.825 | 37.825 | 37.825 | 0.0 | 91.39 Neigh | 1.0074 | 1.0074 | 1.0074 | 0.0 | 2.43 Comm | 0.65228 | 0.65228 | 0.65228 | 0.0 | 1.58 Output | 0.016983 | 0.016983 | 0.016983 | 0.0 | 0.04 Modify | 0.0028384 | 0.0028384 | 0.0028384 | 0.0 | 0.01 Other | | 1.883 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 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 : 26937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26937 -337.76428 -337.76428 117.42145 -236.962 -43.618267 632.84461 -337.76428 0 27000 -337.76656 -337.76656 15.10706 12.01826 -15.730611 49.033531 -337.76656 0 27100 -337.76665 -337.76665 -0.075843846 -1.0738613 0.94306046 -0.096730712 -337.76665 0 27200 -337.76665 -337.76665 0.23242162 0.76016392 -0.28061537 0.21771632 -337.76665 0 27300 -337.76665 -337.76665 -0.013488777 -0.053052809 -0.0035200044 0.016106481 -337.76665 0 27385 -337.76665 -337.76665 -0.0034040993 -9.6281074e-05 -0.0037634023 -0.0063526147 -337.76665 0 Loop time of 17.3802 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.764276541 -337.766649351 -337.766649351 Force two-norm initial, final = 0.832448 1.7551e-05 Force max component initial, final = 0.753144 7.55947e-06 Final line search alpha, max atom move = 1 7.55947e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.41 | 15.41 | 15.41 | 0.0 | 88.66 Neigh | 0.99039 | 0.99039 | 0.99039 | 0.0 | 5.70 Comm | 0.39392 | 0.39392 | 0.39392 | 0.0 | 2.27 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.01 Other | | 0.5846 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 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 : 27385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27385 -337.69807 -337.69807 90.521597 -186.87303 -30.517233 488.95506 -337.69807 0 27400 -337.69929 -337.69929 12.294448 8.7503807 6.468556 21.664406 -337.69929 0 27500 -337.69948 -337.69948 -6.201067 -2.4929407 -13.546667 -2.5635937 -337.69948 0 27600 -337.69948 -337.69948 -0.25578001 -1.1185555 -1.0094458 1.3606614 -337.69948 0 27700 -337.69948 -337.69948 0.41528001 1.6683476 0.14086998 -0.56337757 -337.69948 0 27800 -337.69948 -337.69948 -0.036443244 -0.0013701883 -0.16342417 0.055464625 -337.69948 0 27900 -337.69948 -337.69948 -0.067980756 0.0019110693 -0.1271018 -0.078751538 -337.69948 0 28000 -337.69948 -337.69948 0.0028985291 -0.034230883 0.02015074 0.02277573 -337.69948 0 28100 -337.69948 -337.69948 -0.0082566438 -0.0066797968 -0.010007086 -0.0080830488 -337.69948 0 28169 -337.69948 -337.69948 0.00086834239 0.0038171443 0.00057056256 -0.0017826797 -337.69948 0 Loop time of 29.5098 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.698073481 -337.699484068 -337.699484068 Force two-norm initial, final = 0.644442 5.22367e-06 Force max component initial, final = 0.582025 4.54501e-06 Final line search alpha, max atom move = 1 4.54501e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.86 | 26.86 | 26.86 | 0.0 | 91.02 Neigh | 0.79928 | 0.79928 | 0.79928 | 0.0 | 2.71 Comm | 0.50301 | 0.50301 | 0.50301 | 0.0 | 1.70 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.042817 | 0.042817 | 0.042817 | 0.0 | 0.15 Other | | 1.304 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 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 : 28169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28169 -337.65275 -337.65275 62.030436 -130.5781 -18.296078 334.96549 -337.65275 0 28200 -337.65338 -337.65338 8.4313932 10.01859 -12.163834 27.439424 -337.65338 0 28300 -337.65341 -337.65341 3.378685 3.1917405 3.3475183 3.5967961 -337.65341 0 28400 -337.65341 -337.65341 -0.88788716 -1.1549765 0.065786743 -1.5744718 -337.65341 0 28500 -337.65341 -337.65341 -0.27089569 -0.53910474 -0.53099438 0.25741205 -337.65341 0 28600 -337.65341 -337.65341 -0.012963794 -0.01850617 -0.027725564 0.0073403519 -337.65341 0 28635 -337.65341 -337.65341 -0.0021097065 -0.034016533 0.010551433 0.01713598 -337.65341 0 Loop time of 17.8149 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.652745833 -337.653413579 -337.653413579 Force two-norm initial, final = 0.442488 7.37564e-05 Force max component initial, final = 0.398791 4.05061e-05 Final line search alpha, max atom move = 1 4.05061e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.914 | 15.914 | 15.914 | 0.0 | 89.33 Neigh | 0.71119 | 0.71119 | 0.71119 | 0.0 | 3.99 Comm | 0.24751 | 0.24751 | 0.24751 | 0.0 | 1.39 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.01 Other | | 0.9403 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76294 ave 76294 max 76294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76294 Ave neighs/atom = 657.707 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28635 -337.62892 -337.62892 32.612694 -69.69012 -8.9625219 176.49072 -337.62892 0 28700 -337.62912 -337.62912 -0.5893281 -1.097128 -1.1694086 0.4985523 -337.62912 0 28800 -337.62912 -337.62912 0.17230904 0.75272315 1.2303708 -1.4661668 -337.62912 0 28900 -337.62912 -337.62912 0.65604186 1.0048477 1.6014991 -0.63822119 -337.62912 0 29000 -337.62912 -337.62912 -0.19791997 -0.20021486 -0.17519651 -0.21834854 -337.62912 0 29100 -337.62912 -337.62912 -0.015564628 -0.0084348827 -0.0023413485 -0.035917652 -337.62912 0 29200 -337.62912 -337.62912 0.014982223 0.015449556 0.0058776854 0.023619428 -337.62912 0 29300 -337.62912 -337.62912 -0.0044081383 -0.0050563153 -0.0097427326 0.0015746332 -337.62912 0 29400 -337.62912 -337.62912 -5.2087105e-07 3.2991683e-06 4.5169501e-06 -9.3787315e-06 -337.62912 0 29403 -337.62912 -337.62912 5.7618927e-06 -4.9518219e-05 5.6407782e-05 1.0396115e-05 -337.62912 0 Loop time of 28.4375 on 1 procs for 768 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 = -337.628923323 -337.629117283 -337.629117283 Force two-norm initial, final = 0.233791 1.48383e-07 Force max component initial, final = 0.210144 6.71664e-08 Final line search alpha, max atom move = 1 6.71664e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.493 | 26.493 | 26.493 | 0.0 | 93.16 Neigh | 0.27889 | 0.27889 | 0.27889 | 0.0 | 0.98 Comm | 0.34813 | 0.34813 | 0.34813 | 0.0 | 1.22 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.08 Other | | 1.295 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29403 -337.62689 -337.62689 2.9903869 -8.0350116 0.55015547 16.456017 -337.62689 0 29500 -337.62691 -337.62691 -0.12504186 0.46354791 -0.27486788 -0.56380562 -337.62691 0 29600 -337.62691 -337.62691 0.094333875 0.30055132 -0.11405308 0.096503382 -337.62691 0 29700 -337.62691 -337.62691 -0.02842855 -0.056196435 0.045758524 -0.074847738 -337.62691 0 29710 -337.62691 -337.62691 -0.004542574 0.024307408 -0.053507828 0.015572698 -337.62691 0 Loop time of 11.2746 on 1 procs for 307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.626893571 -337.626906162 -337.626906162 Force two-norm initial, final = 0.0266611 7.49473e-05 Force max component initial, final = 0.019595 6.37147e-05 Final line search alpha, max atom move = 1 6.37147e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 94.40 Neigh | 0.052482 | 0.052482 | 0.052482 | 0.0 | 0.47 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.96 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Other | | 0.4704 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 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 : 29710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29710 -337.64672 -337.64672 -25.668052 56.120535 9.3228963 -142.44759 -337.64672 0 29800 -337.64685 -337.64685 2.6448096 -1.2785331 5.3215746 3.8913872 -337.64685 0 29900 -337.64685 -337.64685 -0.20768574 0.78371846 -2.0320912 0.62531555 -337.64685 0 30000 -337.64685 -337.64685 -0.21531004 1.0285444 -0.44206081 -1.2324137 -337.64685 0 30100 -337.64685 -337.64685 0.056079312 0.2572464 -0.25060186 0.16159339 -337.64685 0 30200 -337.64685 -337.64685 -0.080015137 -0.05254323 -0.1512532 -0.036248981 -337.64685 0 30300 -337.64685 -337.64685 -0.071542921 -0.075942541 -0.094580006 -0.044106218 -337.64685 0 30400 -337.64685 -337.64685 -0.05343262 -0.028078801 -0.058987288 -0.073231772 -337.64685 0 30500 -337.64685 -337.64685 0.024320143 -0.049545369 0.073930244 0.048575553 -337.64685 0 30600 -337.64685 -337.64685 0.010650382 -0.034792049 -0.038551489 0.10529468 -337.64685 0 30700 -337.64685 -337.64685 -0.0096971363 -0.015069131 -0.0090350923 -0.0049871856 -337.64685 0 30701 -337.64685 -337.64685 0.0040910439 -0.0014266696 0.003090549 0.010609252 -337.64685 0 Loop time of 36.558 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.646717233 -337.646849615 -337.646849615 Force two-norm initial, final = 0.188953 1.61119e-05 Force max component initial, final = 0.169621 1.26333e-05 Final line search alpha, max atom move = 1 1.26333e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.888 | 33.888 | 33.888 | 0.0 | 92.70 Neigh | 0.42837 | 0.42837 | 0.42837 | 0.0 | 1.17 Comm | 0.63926 | 0.63926 | 0.63926 | 0.0 | 1.75 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.05 Modify | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 0.01 Other | | 1.583 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 657.845 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30701 -337.68812 -337.68812 -54.275857 114.52884 18.629482 -295.9859 -337.68812 0 30800 -337.68865 -337.68865 -0.20676425 -4.5306547 -2.3248496 6.2352116 -337.68865 0 30900 -337.68866 -337.68866 0.81754676 1.551351 1.0338998 -0.13261057 -337.68866 0 31000 -337.68866 -337.68866 0.41437353 0.9747857 0.021682551 0.24665234 -337.68866 0 31100 -337.68866 -337.68866 -0.053495096 -0.13885683 0.062220828 -0.083849287 -337.68866 0 31200 -337.68866 -337.68866 0.021474932 0.030062644 -0.0029241544 0.037286306 -337.68866 0 31300 -337.68866 -337.68866 -0.0025465337 -0.00086752364 -0.0053678575 -0.0014042199 -337.68866 0 31400 -337.68866 -337.68866 -0.0037039435 0.0042091414 -0.0099990385 -0.0053219335 -337.68866 0 31500 -337.68866 -337.68866 4.6190618e-06 4.1460064e-06 4.7920409e-06 4.919138e-06 -337.68866 0 31600 -337.68866 -337.68866 -2.6437365e-07 -1.7595438e-07 -1.8301793e-07 -4.3414864e-07 -337.68866 0 31700 -337.68866 -337.68866 6.4096258e-09 5.1466565e-09 2.1660171e-08 -7.57795e-09 -337.68866 0 31729 -337.68866 -337.68866 -6.4882516e-10 3.5720947e-09 -3.3298321e-09 -2.1887381e-09 -337.68866 0 Loop time of 38.0432 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.688123689 -337.688663925 -337.688663925 Force two-norm initial, final = 0.39087 7.89094e-12 Force max component initial, final = 0.352431 4.25255e-12 Final line search alpha, max atom move = 1 4.25255e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.251 | 35.251 | 35.251 | 0.0 | 92.66 Neigh | 0.51621 | 0.51621 | 0.51621 | 0.0 | 1.36 Comm | 0.539 | 0.539 | 0.539 | 0.0 | 1.42 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0028007 | 0.0028007 | 0.0028007 | 0.0 | 0.01 Other | | 1.734 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 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 : 31729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31729 -337.75053 -337.75053 -81.514166 170.35332 28.152356 -443.04817 -337.75053 0 31800 -337.75168 -337.75168 -5.4690838 -11.883486 4.2270531 -8.7508184 -337.75168 0 31900 -337.75174 -337.75174 -1.8353037 -0.96280471 -0.42207795 -4.1210283 -337.75174 0 32000 -337.75174 -337.75174 -0.0070485205 1.9420586 -1.556369 -0.40683515 -337.75174 0 32100 -337.75174 -337.75174 0.12784871 -0.029401317 0.0075767969 0.40537064 -337.75174 0 32200 -337.75174 -337.75174 -0.01280502 -0.018853718 -0.00019238571 -0.019368956 -337.75174 0 32300 -337.75174 -337.75174 -0.009050037 -0.010805582 -0.00099401291 -0.015350517 -337.75174 0 32359 -337.75174 -337.75174 0.0028095065 0.0032776939 0.0024176386 0.002733187 -337.75174 0 Loop time of 23.8995 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.750532445 -337.751742312 -337.751742312 Force two-norm initial, final = 0.584369 5.969e-06 Force max component initial, final = 0.527483 3.90131e-06 Final line search alpha, max atom move = 1 3.90131e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.455 | 21.455 | 21.455 | 0.0 | 89.77 Neigh | 0.87219 | 0.87219 | 0.87219 | 0.0 | 3.65 Comm | 0.42287 | 0.42287 | 0.42287 | 0.0 | 1.77 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.058786 | 0.058786 | 0.058786 | 0.0 | 0.25 Other | | 1.09 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32359 -337.83299 -337.83299 -107.63943 217.56856 38.779593 -579.26644 -337.83299 0 32400 -337.8349 -337.8349 18.354791 -16.11893 34.229312 36.95399 -337.8349 0 32500 -337.83508 -337.83508 -3.5705408 -4.9414873 -1.6415531 -4.128582 -337.83508 0 32600 -337.83508 -337.83508 0.31334953 0.81633387 -0.43035484 0.55406956 -337.83508 0 32700 -337.83508 -337.83508 0.81922032 0.75994411 0.98510275 0.71261411 -337.83508 0 32800 -337.83509 -337.83509 -0.048786981 -0.11911926 -0.03828235 0.011040664 -337.83509 0 32900 -337.83509 -337.83509 0.025261513 0.0074252942 0.036018476 0.032340767 -337.83509 0 33000 -337.83509 -337.83509 -0.0057602687 0.024367063 0.019041748 -0.060689617 -337.83509 0 33034 -337.83509 -337.83509 0.0054897805 -0.014789925 0.015845948 0.015413318 -337.83509 0 Loop time of 25.6 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.832990603 -337.835085021 -337.835085021 Force two-norm initial, final = 0.761984 3.24021e-05 Force max component initial, final = 0.689555 1.88601e-05 Final line search alpha, max atom move = 1 1.88601e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 88.88 Neigh | 1.0778 | 1.0778 | 1.0778 | 0.0 | 4.21 Comm | 0.5833 | 0.5833 | 0.5833 | 0.0 | 2.28 Output | 0.016695 | 0.016695 | 0.016695 | 0.0 | 0.07 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.09 Other | | 1.146 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33034 -337.93409 -337.93409 -129.20695 257.25789 53.287834 -698.16658 -337.93409 0 33100 -337.93709 -337.93709 -23.096028 -19.183711 -42.83147 -7.2729042 -337.93709 0 33200 -337.9372 -337.9372 -0.60522739 -0.39893441 -0.4178965 -0.99885127 -337.9372 0 33300 -337.9372 -337.9372 0.19154102 0.48305667 -0.024427282 0.11599366 -337.9372 0 33400 -337.9372 -337.9372 0.051564773 0.031975762 0.054349726 0.068368833 -337.9372 0 33500 -337.9372 -337.9372 0.018911411 0.0086911381 -0.02839629 0.076439385 -337.9372 0 33600 -337.9372 -337.9372 0.036634186 -0.0029827838 0.05068513 0.062200213 -337.9372 0 33700 -337.9372 -337.9372 0.011884424 0.04708149 0.0051582126 -0.01658643 -337.9372 0 33800 -337.9372 -337.9372 -0.0012211733 -0.0037419062 -0.0027421223 0.0028205085 -337.9372 0 33900 -337.9372 -337.9372 0.00048075862 -0.002006977 0.0012978583 0.0021513946 -337.9372 0 33943 -337.9372 -337.9372 -7.6735996e-06 0.00028085939 -1.6632859e-05 -0.00028724733 -337.9372 0 Loop time of 33.8439 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.934087436 -337.937201143 -337.937201143 Force two-norm initial, final = 0.917108 4.82284e-07 Force max component initial, final = 0.830924 3.4191e-07 Final line search alpha, max atom move = 1 3.4191e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 91.28 Neigh | 0.78536 | 0.78536 | 0.78536 | 0.0 | 2.32 Comm | 0.63209 | 0.63209 | 0.63209 | 0.0 | 1.87 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.022778 | 0.022778 | 0.022778 | 0.0 | 0.07 Other | | 1.51 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33943 -338.05175 -338.05175 -151.65063 278.71074 70.276668 -803.9393 -338.05175 0 34000 -338.05571 -338.05571 8.8695543 -28.205627 42.678975 12.135315 -338.05571 0 34100 -338.05594 -338.05594 -12.173473 -5.4153741 -9.1217133 -21.983331 -338.05594 0 34200 -338.05595 -338.05595 -0.48608281 2.4536123 -1.5282048 -2.3836559 -338.05595 0 34300 -338.05595 -338.05595 -0.010551443 2.7464546 0.30959622 -3.0877052 -338.05595 0 34400 -338.05595 -338.05595 -0.64124592 -1.0151872 0.77499341 -1.683544 -338.05595 0 34500 -338.05595 -338.05595 0.079667876 0.054214915 0.14334073 0.041447988 -338.05595 0 34600 -338.05595 -338.05595 -0.0091427665 0.019931397 -0.021202557 -0.026157139 -338.05595 0 34700 -338.05595 -338.05595 7.2527549e-05 -8.2189084e-07 0.00010549647 0.00011290807 -338.05595 0 34800 -338.05595 -338.05595 -7.3450412e-08 -1.3064433e-07 -3.3155914e-08 -5.6550988e-08 -338.05595 0 34847 -338.05595 -338.05595 -1.3536855e-09 4.412562e-09 1.4111662e-08 -2.2585281e-08 -338.05595 0 Loop time of 34.1926 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.051753691 -338.055949921 -338.055949921 Force two-norm initial, final = 1.04989 4.18259e-11 Force max component initial, final = 0.956581 2.68776e-11 Final line search alpha, max atom move = 1 2.68776e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.671 | 30.671 | 30.671 | 0.0 | 89.70 Neigh | 1.4001 | 1.4001 | 1.4001 | 0.0 | 4.09 Comm | 0.6373 | 0.6373 | 0.6373 | 0.0 | 1.86 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.05 Other | | 1.465 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 124 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 : 34847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34847 -338.18316 -338.18316 -164.54946 292.10064 91.401547 -877.15057 -338.18316 0 34900 -338.18798 -338.18798 37.097127 -4.7591828 46.133523 69.917041 -338.18798 0 35000 -338.1883 -338.1883 -1.5354418 -11.447007 -14.914038 21.75472 -338.1883 0 35100 -338.18832 -338.18832 1.034396 2.2436531 1.6613495 -0.80181468 -338.18832 0 35200 -338.18832 -338.18832 1.0841006 0.23980087 4.4135973 -1.4010965 -338.18832 0 35300 -338.18832 -338.18832 0.14807992 -0.014504189 0.0026930604 0.4560509 -338.18832 0 35400 -338.18832 -338.18832 -0.090493865 -0.20434357 -0.22727968 0.16014166 -338.18832 0 35500 -338.18832 -338.18832 -0.022731417 0.012785555 0.027955444 -0.10893525 -338.18832 0 35600 -338.18832 -338.18832 5.3624323e-05 0.00061733838 0.0012740895 -0.0017305549 -338.18832 0 35700 -338.18832 -338.18832 -5.8612527e-06 -9.6596675e-06 -7.8948189e-06 -2.9271624e-08 -338.18832 0 35800 -338.18832 -338.18832 2.2409137e-07 2.2292515e-07 5.244297e-08 3.9690598e-07 -338.18832 0 35818 -338.18832 -338.18832 -8.734727e-10 1.9528435e-08 -2.2676384e-08 5.2753116e-10 -338.18832 0 Loop time of 36.6261 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.183158113 -338.188324798 -338.188324798 Force two-norm initial, final = 1.1432 4.66158e-11 Force max component initial, final = 1.0434 2.6968e-11 Final line search alpha, max atom move = 1 2.6968e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.015 | 33.015 | 33.015 | 0.0 | 90.14 Neigh | 1.4274 | 1.4274 | 1.4274 | 0.0 | 3.90 Comm | 0.59964 | 0.59964 | 0.59964 | 0.0 | 1.64 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.06 Other | | 1.561 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 124 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35818 -338.32439 -338.32439 -177.21169 279.96518 116.57579 -928.17604 -338.32439 0 35900 -338.33015 -338.33015 -23.61715 -6.7787046 -26.136627 -37.936119 -338.33015 0 36000 -338.33032 -338.33032 -5.7540262 -0.32034721 -7.0784537 -9.8632777 -338.33032 0 36100 -338.33032 -338.33032 -1.093462 -2.3439064 -0.45099639 -0.48548313 -338.33032 0 36200 -338.33033 -338.33033 -0.27144346 -0.20590342 -0.10629173 -0.50213524 -338.33033 0 36300 -338.33033 -338.33033 0.31857019 0.13021132 0.30347305 0.52202619 -338.33033 0 36400 -338.33033 -338.33033 -0.32310967 -0.42293456 -0.32043646 -0.22595799 -338.33033 0 36500 -338.33033 -338.33033 0.067085286 0.14238678 0.086488921 -0.027619846 -338.33033 0 36600 -338.33033 -338.33033 0.040077689 0.014177668 0.065309536 0.040745864 -338.33033 0 36700 -338.33033 -338.33033 0.017361361 0.008921131 0.027544417 0.015618536 -338.33033 0 36800 -338.33033 -338.33033 0.001336243 -0.0028997506 0.004473559 0.0024349208 -338.33033 0 36900 -338.33033 -338.33033 4.8111373e-05 -4.326963e-05 3.7511374e-05 0.00015009237 -338.33033 0 37000 -338.33033 -338.33033 -2.348758e-08 -4.8456442e-09 -1.4458969e-08 -5.1158125e-08 -338.33033 0 37030 -338.33033 -338.33033 1.3640163e-08 -4.2021695e-08 8.4038346e-08 -1.0961629e-09 -338.33033 0 Loop time of 45.1099 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.324393827 -338.330326706 -338.330326706 Force two-norm initial, final = 1.20222 1.1197e-10 Force max component initial, final = 1.10378 9.991e-11 Final line search alpha, max atom move = 1 9.991e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.978 | 40.978 | 40.978 | 0.0 | 90.84 Neigh | 1.2877 | 1.2877 | 1.2877 | 0.0 | 2.85 Comm | 0.85985 | 0.85985 | 0.85985 | 0.0 | 1.91 Output | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.00 Modify | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.01 Other | | 1.981 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 37030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37030 -338.4705 -338.4705 -181.05943 249.01969 146.16608 -938.36404 -338.4705 0 37100 -338.47671 -338.47671 15.66933 45.398608 -52.083009 53.692392 -338.47671 0 37200 -338.47677 -338.47677 -0.20699753 0.70049252 0.97373332 -2.2952184 -338.47677 0 37300 -338.47677 -338.47677 -0.58763582 -0.33179403 0.16352411 -1.5946375 -338.47677 0 37400 -338.47678 -338.47678 0.50700456 0.80458227 -0.11675524 0.83318667 -338.47678 0 37500 -338.47678 -338.47678 -0.042213743 -0.14909943 -0.10690126 0.12935946 -338.47678 0 37600 -338.47678 -338.47678 0.022863179 0.050386606 0.035170427 -0.016967497 -338.47678 0 37700 -338.47678 -338.47678 -0.0014583652 -0.0070000342 -0.004260242 0.0068851807 -338.47678 0 37800 -338.47678 -338.47678 8.759198e-05 -0.00010272556 -6.3428943e-05 0.00042893045 -338.47678 0 37883 -338.47678 -338.47678 1.9962244e-08 3.5524175e-07 -2.9683994e-07 1.4849158e-09 -338.47678 0 Loop time of 31.8864 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.470501472 -338.476775308 -338.476775308 Force two-norm initial, final = 1.2099 5.61258e-10 Force max component initial, final = 1.11555 4.22084e-10 Final line search alpha, max atom move = 1 4.22084e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.02 | 29.02 | 29.02 | 0.0 | 91.01 Neigh | 0.77183 | 0.77183 | 0.77183 | 0.0 | 2.42 Comm | 0.544 | 0.544 | 0.544 | 0.0 | 1.71 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.038988 | 0.038988 | 0.038988 | 0.0 | 0.12 Other | | 1.511 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 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 : 37883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37883 -338.61518 -338.61518 -177.04073 200.95882 180.38456 -912.46557 -338.61518 0 37900 -338.6202 -338.6202 -33.380294 -93.173726 10.141644 -17.108802 -338.6202 0 38000 -338.62128 -338.62128 -4.4603631 -7.1680163 15.447722 -21.660795 -338.62128 0 38100 -338.62129 -338.62129 -1.3307143 -2.0158179 -2.3116852 0.33536026 -338.62129 0 38200 -338.62129 -338.62129 1.0397736 2.7090444 1.015303 -0.60502664 -338.62129 0 38300 -338.62129 -338.62129 -0.030108259 -0.14444036 0.16204536 -0.10792977 -338.62129 0 38400 -338.62129 -338.62129 0.0057864648 0.0090259411 0.0053497426 0.0029837106 -338.62129 0 38500 -338.62129 -338.62129 -0.00032464496 0.0002252411 -0.00043001472 -0.00076916126 -338.62129 0 38600 -338.62129 -338.62129 1.9978316e-06 -1.2212717e-06 4.9385805e-06 2.2761859e-06 -338.62129 0 38700 -338.62129 -338.62129 -9.9614585e-08 -8.2696613e-08 -1.0104031e-07 -1.1510683e-07 -338.62129 0 38739 -338.62129 -338.62129 3.4497943e-09 -1.1016237e-09 -1.0287659e-09 1.2479772e-08 -338.62129 0 Loop time of 32.0676 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.615180305 -338.621289939 -338.621289939 Force two-norm initial, final = 1.17336 1.72774e-11 Force max component initial, final = 1.08442 1.48356e-11 Final line search alpha, max atom move = 1 1.48356e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.929 | 28.929 | 28.929 | 0.0 | 90.21 Neigh | 1.0296 | 1.0296 | 1.0296 | 0.0 | 3.21 Comm | 0.60227 | 0.60227 | 0.60227 | 0.0 | 1.88 Output | 0.016838 | 0.016838 | 0.016838 | 0.0 | 0.05 Modify | 0.0022395 | 0.0022395 | 0.0022395 | 0.0 | 0.01 Other | | 1.488 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 38739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38739 -338.7513 -338.7513 -162.8924 130.14856 220.54981 -839.37558 -338.7513 0 38800 -338.75654 -338.75654 -12.019583 4.0655385 -39.790336 -0.33395134 -338.75654 0 38900 -338.75666 -338.75666 -0.12096998 -1.582973 0.070513842 1.1495492 -338.75666 0 39000 -338.75666 -338.75666 -0.30037682 0.028077303 -0.14551114 -0.78369664 -338.75666 0 39100 -338.75666 -338.75666 0.0045145614 -0.020053762 -0.016547783 0.05014523 -338.75666 0 39200 -338.75666 -338.75666 -0.00041071604 0.0064456496 0.0016304119 -0.0093082097 -338.75666 0 39300 -338.75666 -338.75666 -2.6417066e-05 -1.3984107e-05 -1.9373154e-05 -4.5893938e-05 -338.75666 0 39393 -338.75666 -338.75666 3.1439747e-08 4.286114e-08 5.980559e-08 -8.3474883e-09 -338.75666 0 Loop time of 24.517 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.751299141 -338.756658153 -338.756658153 Force two-norm initial, final = 1.08273 1.58243e-10 Force max component initial, final = 0.997273 7.10304e-11 Final line search alpha, max atom move = 1 7.10304e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.332 | 22.332 | 22.332 | 0.0 | 91.09 Neigh | 0.68876 | 0.68876 | 0.68876 | 0.0 | 2.81 Comm | 0.50401 | 0.50401 | 0.50401 | 0.0 | 2.06 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.9906 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 39393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39393 -338.87131 -338.87131 -141.98575 39.969799 261.91368 -727.84074 -338.87131 0 39400 -338.87398 -338.87398 120.59696 122.31798 56.259125 183.21376 -338.87398 0 39500 -338.87539 -338.87539 2.8194993 -5.2997081 27.171509 -13.413303 -338.87539 0 39600 -338.87546 -338.87546 -2.1238705 1.0665401 -3.5187678 -3.9193838 -338.87546 0 39700 -338.87547 -338.87547 0.19321232 -0.30740197 2.1721655 -1.2851265 -338.87547 0 39800 -338.87547 -338.87547 -0.90005762 -1.3648116 -0.38772605 -0.94763519 -338.87547 0 39900 -338.87547 -338.87547 -0.055454243 0.086192588 0.074197942 -0.32675326 -338.87547 0 40000 -338.87547 -338.87547 -0.048739689 -0.12186893 -0.15284275 0.12849261 -338.87547 0 40100 -338.87547 -338.87547 0.014813362 0.26162272 0.13243521 -0.34961784 -338.87547 0 40200 -338.87547 -338.87547 0.013954218 0.28784738 -0.21609388 -0.029890843 -338.87547 0 40300 -338.87547 -338.87547 -0.015198119 -0.078762494 0.026113439 0.0070546989 -338.87547 0 40400 -338.87547 -338.87547 0.011936611 0.035672671 0.047692036 -0.047554875 -338.87547 0 40500 -338.87547 -338.87547 0.0028094021 0.0024857626 0.0068926222 -0.00095017857 -338.87547 0 40514 -338.87547 -338.87547 0.013864789 0.048019129 -0.017796492 0.01137173 -338.87547 0 Loop time of 42.1092 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87130996 -338.87546743 -338.87546743 Force two-norm initial, final = 0.954967 6.29e-05 Force max component initial, final = 0.864538 5.70209e-05 Final line search alpha, max atom move = 1 5.70209e-05 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.192 | 38.192 | 38.192 | 0.0 | 90.70 Neigh | 1.4141 | 1.4141 | 1.4141 | 0.0 | 3.36 Comm | 0.68956 | 0.68956 | 0.68956 | 0.0 | 1.64 Output | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.05 Modify | 0.0030167 | 0.0030167 | 0.0030167 | 0.0 | 0.01 Other | | 1.789 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 40514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40514 -338.96842 -338.96842 -114.14684 -63.961687 302.47193 -580.95077 -338.96842 0 40600 -338.97112 -338.97112 18.716101 40.367514 13.862201 1.9185867 -338.97112 0 40700 -338.97116 -338.97116 1.6472046 1.1697037 3.8671233 -0.095213108 -338.97116 0 40800 -338.97116 -338.97116 0.074128775 -0.047893394 -0.35415495 0.62443467 -338.97116 0 40900 -338.97116 -338.97116 0.071264823 0.17220276 0.02901886 0.012572847 -338.97116 0 41000 -338.97116 -338.97116 -0.037398993 -0.01440811 0.018008365 -0.11579723 -338.97116 0 41100 -338.97116 -338.97116 -0.00033327198 0.0020021914 0.0033162671 -0.0063182745 -338.97116 0 41200 -338.97116 -338.97116 -4.5515522e-05 -5.1122039e-05 0.00010907383 -0.00019449836 -338.97116 0 41300 -338.97116 -338.97116 -3.7109096e-09 7.6690708e-09 -8.9723629e-09 -9.8294366e-09 -338.97116 0 41322 -338.97116 -338.97116 1.0103304e-08 3.6996369e-10 -4.8245587e-09 3.4764506e-08 -338.97116 0 Loop time of 30.3021 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.968422956 -338.971164953 -338.971164953 Force two-norm initial, final = 0.808361 6.46897e-11 Force max component initial, final = 0.689913 4.1294e-11 Final line search alpha, max atom move = 1 4.1294e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.52 | 27.52 | 27.52 | 0.0 | 90.82 Neigh | 1.0755 | 1.0755 | 1.0755 | 0.0 | 3.55 Comm | 0.54018 | 0.54018 | 0.54018 | 0.0 | 1.78 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.01 Other | | 1.164 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 41322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41322 -339.0377 -339.0377 -81.997255 -173.13667 338.17306 -411.02815 -339.0377 0 41400 -339.03914 -339.03914 3.506346 3.314544 4.0031084 3.2013856 -339.03914 0 41500 -339.03916 -339.03916 -0.69650291 -1.0939746 -1.9400193 0.94448522 -339.03916 0 41600 -339.03916 -339.03916 -0.069101597 0.011051883 -0.60376867 0.38541199 -339.03916 0 41700 -339.03916 -339.03916 0.42463755 -0.1619363 1.3817982 0.054050764 -339.03916 0 41800 -339.03916 -339.03916 -0.11451491 -0.084839526 0.10393091 -0.36263613 -339.03916 0 41842 -339.03916 -339.03916 -0.0023397422 0.0082485022 -0.014599488 -0.00066824052 -339.03916 0 Loop time of 19.7155 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.037697993 -339.039160588 -339.039160588 Force two-norm initial, final = 0.680815 2.98937e-05 Force max component initial, final = 0.48804 1.73273e-05 Final line search alpha, max atom move = 1 1.73273e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.477 | 17.477 | 17.477 | 0.0 | 88.65 Neigh | 0.92931 | 0.92931 | 0.92931 | 0.0 | 4.71 Comm | 0.31958 | 0.31958 | 0.31958 | 0.0 | 1.62 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.11 Other | | 0.9674 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 41842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41842 -339.07729 -339.07729 -44.704828 -271.19117 364.2948 -227.21811 -339.07729 0 41900 -339.07784 -339.07784 13.971138 21.043879 26.891144 -6.0216076 -339.07784 0 42000 -339.07787 -339.07787 -0.49354968 0.55132893 -1.5467144 -0.48526362 -339.07787 0 42100 -339.07787 -339.07787 -0.11694433 -1.5193813 0.55777561 0.61077274 -339.07787 0 42200 -339.07787 -339.07787 -0.13537483 -0.96294116 -0.67286445 1.2296811 -339.07787 0 42300 -339.07787 -339.07787 0.080820999 0.0047214573 0.24835158 -0.010610038 -339.07787 0 42327 -339.07787 -339.07787 0.0055668679 -0.021065735 0.072266472 -0.034500134 -339.07787 0 Loop time of 18.1773 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.077290315 -339.077871168 -339.077871168 Force two-norm initial, final = 0.608946 9.91754e-05 Force max component initial, final = 0.432507 8.57616e-05 Final line search alpha, max atom move = 1 8.57616e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.363 | 16.363 | 16.363 | 0.0 | 90.02 Neigh | 0.58825 | 0.58825 | 0.58825 | 0.0 | 3.24 Comm | 0.36925 | 0.36925 | 0.36925 | 0.0 | 2.03 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.01 Other | | 0.8554 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 42327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42327 -339.08884 -339.08884 -15.747096 -350.04822 373.13659 -70.329665 -339.08884 0 42400 -339.08906 -339.08906 1.9495145 6.2730187 -3.9859602 3.5614851 -339.08906 0 42500 -339.08906 -339.08906 0.0080863565 -0.92375765 1.6123499 -0.66433323 -339.08906 0 42600 -339.08906 -339.08906 -0.68339195 -0.61810775 0.18540503 -1.6174731 -339.08906 0 42700 -339.08906 -339.08906 0.045832805 0.16445414 0.10377984 -0.13073556 -339.08906 0 42800 -339.08906 -339.08906 -0.01843202 -0.021442826 0.032718127 -0.066571362 -339.08906 0 42900 -339.08906 -339.08906 -0.0030929035 0.0059928778 -0.0025919631 -0.012679625 -339.08906 0 43000 -339.08906 -339.08906 0.00072418279 0.00075019355 0.0011293319 0.00029302286 -339.08906 0 43100 -339.08906 -339.08906 -1.4589173e-06 -8.2270481e-06 -1.1599749e-05 1.5450046e-05 -339.08906 0 43200 -339.08906 -339.08906 5.8219269e-08 8.0637502e-08 4.0581457e-08 5.3438848e-08 -339.08906 0 43243 -339.08906 -339.08906 1.6438425e-08 2.8126532e-08 -1.409968e-08 3.5288424e-08 -339.08906 0 Loop time of 33.6657 on 1 procs for 916 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 = -339.088843605 -339.089058578 -339.089058578 Force two-norm initial, final = 0.613781 6.03508e-11 Force max component initial, final = 0.442976 4.18952e-11 Final line search alpha, max atom move = 1 4.18952e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.414 | 31.414 | 31.414 | 0.0 | 93.31 Neigh | 0.23815 | 0.23815 | 0.23815 | 0.0 | 0.71 Comm | 0.51729 | 0.51729 | 0.51729 | 0.0 | 1.54 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0025434 | 0.0025434 | 0.0025434 | 0.0 | 0.01 Other | | 1.493 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76874 ave 76874 max 76874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76874 Ave neighs/atom = 662.707 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 : 43243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43243 -339.08501 -339.08501 5.3337021 -1.3035493 -10.257648 27.562304 -339.08501 0 43300 -339.08502 -339.08502 0.46477031 1.2748631 0.9049737 -0.78552583 -339.08502 0 43400 -339.08502 -339.08502 -0.0061158461 -0.29553341 0.44918317 -0.1719973 -339.08502 0 43500 -339.08502 -339.08502 -0.054637777 -0.03973179 -0.21862641 0.094444873 -339.08502 0 43600 -339.08502 -339.08502 0.00086166326 0.0067501714 0.0050962529 -0.0092614345 -339.08502 0 43700 -339.08502 -339.08502 2.4350282e-05 8.3354693e-05 4.7514487e-05 -5.7818333e-05 -339.08502 0 43800 -339.08502 -339.08502 2.2312462e-06 9.139595e-06 1.797516e-06 -4.2433723e-06 -339.08502 0 43900 -339.08502 -339.08502 7.2426191e-08 7.5858646e-08 5.2085541e-08 8.9334386e-08 -339.08502 0 44000 -339.08502 -339.08502 2.0990065e-08 4.0309201e-10 2.1988652e-08 4.0578451e-08 -339.08502 0 44032 -339.08502 -339.08502 1.1219646e-08 9.3136021e-09 2.8592246e-08 -4.2469109e-09 -339.08502 0 Loop time of 29.5155 on 1 procs for 789 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 = -339.085012121 -339.085017442 -339.085017442 Force two-norm initial, final = 0.0360708 3.69503e-11 Force max component initial, final = 0.0327209 3.39442e-11 Final line search alpha, max atom move = 1 3.39442e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.612 | 27.612 | 27.612 | 0.0 | 93.55 Neigh | 0.068142 | 0.068142 | 0.068142 | 0.0 | 0.23 Comm | 0.48491 | 0.48491 | 0.48491 | 0.0 | 1.64 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 1.347 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76854 ave 76854 max 76854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76854 Ave neighs/atom = 662.534 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 : 44032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44032 -339.07213 -339.07213 15.974442 -400.21399 369.74955 78.387767 -339.07213 0 44100 -339.07236 -339.07236 -1.0318547 0.52371863 -1.2293355 -2.3899473 -339.07236 0 44200 -339.07236 -339.07236 -1.1235651 0.53097125 -0.29911239 -3.6025543 -339.07236 0 44300 -339.07236 -339.07236 -0.063692939 -0.92120799 0.71462969 0.015499485 -339.07236 0 44400 -339.07236 -339.07236 0.021004829 0.37697228 -0.12494928 -0.18900852 -339.07236 0 44500 -339.07236 -339.07236 0.02792709 0.029020456 0.014694425 0.04006639 -339.07236 0 44600 -339.07236 -339.07236 -0.0037484945 -0.0047263041 -0.0014975469 -0.0050216323 -339.07236 0 44679 -339.07236 -339.07236 -0.0010059844 -0.00025243532 -0.0016114079 -0.0011541101 -339.07236 0 Loop time of 25.0409 on 1 procs for 647 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 = -339.072128302 -339.072362422 -339.072362422 Force two-norm initial, final = 0.654243 2.39546e-06 Force max component initial, final = 0.475122 1.91234e-06 Final line search alpha, max atom move = 1 1.91234e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.118 | 23.118 | 23.118 | 0.0 | 92.32 Neigh | 0.21326 | 0.21326 | 0.21326 | 0.0 | 0.85 Comm | 0.40852 | 0.40852 | 0.40852 | 0.0 | 1.63 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.09 Other | | 1.278 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76802 ave 76802 max 76802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76802 Ave neighs/atom = 662.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44679 -339.04278 -339.04278 35.350623 -423.64386 350.65536 179.04037 -339.04278 0 44700 -339.04318 -339.04318 -13.12889 -10.658163 4.9968078 -33.725315 -339.04318 0 44800 -339.04321 -339.04321 -0.92225449 -1.0545755 -2.3259906 0.61380265 -339.04321 0 44900 -339.04322 -339.04322 0.21939019 0.19661447 0.54609031 -0.084534206 -339.04322 0 45000 -339.04322 -339.04322 -0.023377294 -0.28214729 0.055206484 0.15680893 -339.04322 0 45100 -339.04322 -339.04322 -0.035624654 -0.16273181 0.11394811 -0.058090264 -339.04322 0 45200 -339.04322 -339.04322 -0.00611065 -0.0086706995 0.0022405456 -0.011901796 -339.04322 0 45300 -339.04322 -339.04322 -0.0025852981 -0.0046249675 -0.0038986933 0.00076776641 -339.04322 0 45400 -339.04322 -339.04322 -1.3142767e-05 0.00099729335 -0.0011549034 0.00011818174 -339.04322 0 45500 -339.04322 -339.04322 5.7539628e-10 -1.573984e-09 8.5697779e-10 2.443195e-09 -339.04322 0 45519 -339.04322 -339.04322 -2.4462425e-08 -2.5410134e-08 1.8854729e-08 -6.683187e-08 -339.04322 0 Loop time of 31.2662 on 1 procs for 840 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 = -339.042784638 -339.043215319 -339.043215319 Force two-norm initial, final = 0.68969 8.88792e-11 Force max component initial, final = 0.502948 7.9337e-11 Final line search alpha, max atom move = 1 7.9337e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.794 | 28.794 | 28.794 | 0.0 | 92.09 Neigh | 0.46067 | 0.46067 | 0.46067 | 0.0 | 1.47 Comm | 0.71774 | 0.71774 | 0.71774 | 0.0 | 2.30 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0022445 | 0.0022445 | 0.0022445 | 0.0 | 0.01 Other | | 1.291 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76750 ave 76750 max 76750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76750 Ave neighs/atom = 661.638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45519 -339.00396 -339.00396 48.435572 -412.70521 320.27437 237.73755 -339.00396 0 45600 -339.00455 -339.00455 -0.37462429 -0.88243683 -0.18490979 -0.05652626 -339.00455 0 45700 -339.00455 -339.00455 0.82557522 0.26216673 0.84543115 1.3691278 -339.00455 0 45800 -339.00455 -339.00455 0.29695325 0.41535479 0.36548233 0.11002262 -339.00455 0 45900 -339.00455 -339.00455 -0.20559367 -0.36450214 0.038429111 -0.29070797 -339.00455 0 46000 -339.00455 -339.00455 -0.017837494 0.0054479839 -0.0035315445 -0.055428921 -339.00455 0 46100 -339.00455 -339.00455 -0.012882995 -0.056477886 -0.047265267 0.065094167 -339.00455 0 46147 -339.00455 -339.00455 0.032040267 0.034673147 0.032214679 0.029232975 -339.00455 0 Loop time of 22.9517 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.003956972 -339.004549785 -339.004549785 Force two-norm initial, final = 0.686784 6.8508e-05 Force max component initial, final = 0.489984 4.11846e-05 Final line search alpha, max atom move = 1 4.11846e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.374 | 21.374 | 21.374 | 0.0 | 93.13 Neigh | 0.33036 | 0.33036 | 0.33036 | 0.0 | 1.44 Comm | 0.36969 | 0.36969 | 0.36969 | 0.0 | 1.61 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.09 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.855 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 46147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46147 -338.96244 -338.96244 51.948629 -375.84928 275.68723 256.00793 -338.96244 0 46200 -338.96304 -338.96304 13.866955 13.385934 0.15554587 28.059385 -338.96304 0 46300 -338.96306 -338.96306 0.4730461 -0.66960384 -0.27889015 2.3676323 -338.96306 0 46400 -338.96306 -338.96306 0.14728076 -0.40355368 -0.058071492 0.90346746 -338.96306 0 46500 -338.96306 -338.96306 0.14091321 0.47399037 -1.0206339 0.96938312 -338.96306 0 46600 -338.96306 -338.96306 -0.034192269 -0.067845864 0.038154471 -0.072885414 -338.96306 0 46700 -338.96306 -338.96306 0.017722383 0.039206888 0.0019174305 0.01204283 -338.96306 0 46800 -338.96306 -338.96306 -0.00038977442 -0.0026483395 0.00017350687 0.0013055094 -338.96306 0 46900 -338.96306 -338.96306 -6.4808994e-07 7.3073431e-05 -8.1065296e-05 6.047596e-06 -338.96306 0 46910 -338.96306 -338.96306 3.9377612e-08 1.1035895e-06 9.6387198e-07 -1.9493286e-06 -338.96306 0 Loop time of 27.7459 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.96243661 -338.963056736 -338.963056736 Force two-norm initial, final = 0.638034 6.88264e-09 Force max component initial, final = 0.446257 2.31429e-09 Final line search alpha, max atom move = 0.5 1.15714e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.711 | 25.711 | 25.711 | 0.0 | 92.66 Neigh | 0.28517 | 0.28517 | 0.28517 | 0.0 | 1.03 Comm | 0.44551 | 0.44551 | 0.44551 | 0.0 | 1.61 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.01 Other | | 1.302 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 46910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46910 -338.92399 -338.92399 48.873953 -315.27275 222.01196 239.88265 -338.92399 0 47000 -338.92449 -338.92449 3.316805 1.9809796 7.4364991 0.53293643 -338.92449 0 47100 -338.9245 -338.9245 0.34612121 0.30310703 0.22594502 0.50931159 -338.9245 0 47200 -338.9245 -338.9245 0.38251181 0.55770951 0.60656484 -0.016738915 -338.9245 0 47300 -338.9245 -338.9245 0.11878742 0.27486289 0.37497361 -0.29347422 -338.9245 0 47400 -338.9245 -338.9245 0.0095337548 -0.017247238 -0.029003298 0.0748518 -338.9245 0 47500 -338.9245 -338.9245 0.013610609 -0.035203208 0.018477377 0.057557657 -338.9245 0 47600 -338.9245 -338.9245 0.051271852 0.037744581 0.031704436 0.08436654 -338.9245 0 47700 -338.9245 -338.9245 -1.1086987e-06 -0.000109515 0.0002227882 -0.00011659929 -338.9245 0 47800 -338.9245 -338.9245 -4.3523853e-07 -5.7999004e-07 -7.0594393e-07 -1.9781612e-08 -338.9245 0 47900 -338.9245 -338.9245 -2.426912e-08 2.547303e-08 -4.2029124e-08 -5.6251266e-08 -338.9245 0 48000 -338.9245 -338.9245 -3.3066361e-10 -1.1804061e-09 9.516866e-10 -7.6327134e-10 -338.9245 0 48045 -338.9245 -338.9245 1.836977e-09 5.8119803e-10 1.0048554e-08 -5.1188206e-09 -338.9245 0 Loop time of 41.3654 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923986438 -338.924495366 -338.924495366 Force two-norm initial, final = 0.54591 1.41643e-11 Force max component initial, final = 0.374363 1.19303e-11 Final line search alpha, max atom move = 1 1.19303e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.332 | 38.332 | 38.332 | 0.0 | 92.67 Neigh | 0.47723 | 0.47723 | 0.47723 | 0.0 | 1.15 Comm | 0.55692 | 0.55692 | 0.55692 | 0.0 | 1.35 Output | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.05 Modify | 0.043653 | 0.043653 | 0.043653 | 0.0 | 0.11 Other | | 1.935 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 48045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48045 -338.89307 -338.89307 39.372856 -238.04463 163.13341 193.02979 -338.89307 0 48100 -338.89339 -338.89339 8.4864794 6.4338128 10.880281 8.1453439 -338.89339 0 48200 -338.89339 -338.89339 -0.50454052 -0.73362995 -0.15303216 -0.62695944 -338.89339 0 48300 -338.89339 -338.89339 0.48902282 1.0191298 0.24803092 0.19990778 -338.89339 0 48400 -338.89339 -338.89339 0.060190698 0.10640294 0.003236814 0.070932339 -338.89339 0 48500 -338.89339 -338.89339 0.03202575 0.078368343 0.076136667 -0.058427758 -338.89339 0 48600 -338.89339 -338.89339 0.12414841 0.087996576 0.14804362 0.13640503 -338.89339 0 48700 -338.89339 -338.89339 0.04623259 0.070548212 0.04415178 0.023997778 -338.89339 0 48800 -338.89339 -338.89339 0.0020173066 0.040482054 0.0084222958 -0.04285243 -338.89339 0 48900 -338.89339 -338.89339 0.014510958 0.0095062149 0.034700824 -0.00067416525 -338.89339 0 49000 -338.89339 -338.89339 0.0012084507 0.001433931 0.00044915965 0.0017422614 -338.89339 0 49100 -338.89339 -338.89339 1.520582e-06 8.5407289e-06 -2.4297118e-05 2.0318135e-05 -338.89339 0 49200 -338.89339 -338.89339 5.9349562e-10 9.7874373e-10 -6.5773347e-09 7.3790778e-09 -338.89339 0 49247 -338.89339 -338.89339 1.1325805e-08 -2.8569378e-09 -9.3769728e-10 3.7772049e-08 -338.89339 0 Loop time of 43.7978 on 1 procs for 1202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.893071686 -338.893393963 -338.893393963 Force two-norm initial, final = 0.417949 4.89916e-11 Force max component initial, final = 0.282679 4.48515e-11 Final line search alpha, max atom move = 1 4.48515e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.311 | 40.311 | 40.311 | 0.0 | 92.04 Neigh | 0.4224 | 0.4224 | 0.4224 | 0.0 | 0.96 Comm | 0.81357 | 0.81357 | 0.81357 | 0.0 | 1.86 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.0032141 | 0.0032141 | 0.0032141 | 0.0 | 0.01 Other | | 2.247 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 49247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49247 -338.87283 -338.87283 26.565381 -149.68959 101.05955 128.32619 -338.87283 0 49300 -338.87297 -338.87297 0.35440303 -1.1106701 3.1791304 -1.0052512 -338.87297 0 49400 -338.87297 -338.87297 -0.77396828 0.6038274 -2.6220638 -0.30366845 -338.87297 0 49500 -338.87297 -338.87297 -0.074849594 -0.89031912 -0.1670453 0.83281564 -338.87297 0 49600 -338.87297 -338.87297 -0.059889347 -0.089258944 -0.088077085 -0.0023320127 -338.87297 0 49700 -338.87297 -338.87297 0.0035314742 -0.024620561 0.043688021 -0.0084730374 -338.87297 0 49800 -338.87297 -338.87297 0.022527518 0.01076847 0.061662532 -0.0048484471 -338.87297 0 49900 -338.87297 -338.87297 0.017751555 0.023783071 0.018841643 0.010629951 -338.87297 0 50000 -338.87297 -338.87297 3.0465458e-05 -0.0008127319 0.0010156892 -0.0001115609 -338.87297 0 50038 -338.87297 -338.87297 0.00017056103 -2.361347e-05 0.00038980925 0.0001454873 -338.87297 0 Loop time of 28.8953 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87283121 -338.872970726 -338.872970726 Force two-norm initial, final = 0.26698 4.99878e-07 Force max component initial, final = 0.177767 4.62903e-07 Final line search alpha, max atom move = 1 4.62903e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.762 | 26.762 | 26.762 | 0.0 | 92.62 Neigh | 0.31011 | 0.31011 | 0.31011 | 0.0 | 1.07 Comm | 0.44521 | 0.44521 | 0.44521 | 0.0 | 1.54 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 1.376 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50038 -338.86514 -338.86514 8.1724888 -58.266439 36.097686 46.686219 -338.86514 0 50100 -338.86516 -338.86516 -0.28209805 -2.3460504 3.6904699 -2.1907137 -338.86516 0 50200 -338.86516 -338.86516 0.56279487 1.2596193 -0.18503234 0.61379768 -338.86516 0 50300 -338.86516 -338.86516 0.068604087 -0.15445648 0.81187398 -0.45160524 -338.86516 0 50400 -338.86516 -338.86516 0.03362896 0.043817396 0.053635945 0.0034335399 -338.86516 0 50500 -338.86516 -338.86516 -0.002987768 -0.0054214676 -0.021644054 0.018102218 -338.86516 0 50600 -338.86516 -338.86516 -0.027077105 -0.026215181 -0.033235274 -0.021780861 -338.86516 0 50700 -338.86516 -338.86516 0.011521759 0.0010606448 0.030120519 0.0033841144 -338.86516 0 50800 -338.86516 -338.86516 -8.161692e-05 -0.00089128333 0.0013642852 -0.00071785264 -338.86516 0 50900 -338.86516 -338.86516 -2.2914608e-08 2.5286662e-08 -3.4347241e-09 -9.0595761e-08 -338.86516 0 51000 -338.86516 -338.86516 1.6613239e-09 1.9529322e-08 -2.0602013e-08 6.0566623e-09 -338.86516 0 51043 -338.86516 -338.86516 2.695042e-09 -1.7542851e-08 1.4609847e-08 1.101813e-08 -338.86516 0 Loop time of 36.4247 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865141465 -338.865164635 -338.865164635 Force two-norm initial, final = 0.100239 3.03247e-11 Force max component initial, final = 0.069198 2.08354e-11 Final line search alpha, max atom move = 1 2.08354e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.174 | 34.174 | 34.174 | 0.0 | 93.82 Neigh | 0.096446 | 0.096446 | 0.096446 | 0.0 | 0.26 Comm | 0.6177 | 0.6177 | 0.6177 | 0.0 | 1.70 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.023062 | 0.023062 | 0.023062 | 0.0 | 0.06 Other | | 1.513 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51043 -338.87069 -338.87069 -5.3164096 43.15281 -26.762359 -32.339681 -338.87069 0 51100 -338.8707 -338.8707 -0.39475225 -1.5847769 1.900172 -1.4996519 -338.8707 0 51200 -338.8707 -338.8707 0.65158109 1.1345576 0.65683995 0.1633457 -338.8707 0 51300 -338.8707 -338.8707 -0.094867701 -0.029167301 -0.052317735 -0.20311807 -338.8707 0 51400 -338.8707 -338.8707 -0.05074863 -0.013931847 -0.090114746 -0.048199297 -338.8707 0 51472 -338.8707 -338.8707 -0.016336261 -0.0096139137 -0.052392814 0.012997944 -338.8707 0 Loop time of 15.6577 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870690733 -338.870704418 -338.870704418 Force two-norm initial, final = 0.07298 7.91482e-05 Force max component initial, final = 0.0512494 6.22241e-05 Final line search alpha, max atom move = 1 6.22241e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 92.59 Neigh | 0.11645 | 0.11645 | 0.11645 | 0.0 | 0.74 Comm | 0.32105 | 0.32105 | 0.32105 | 0.0 | 2.05 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.01 Other | | 0.721 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51472 -338.88898 -338.88898 -24.551407 132.83839 -92.003294 -114.48932 -338.88898 0 51500 -338.88909 -338.88909 2.5241917 2.5699695 6.5285343 -1.5259288 -338.88909 0 51600 -338.88909 -338.88909 -0.60539793 -2.5466346 0.039119938 0.69132083 -338.88909 0 51700 -338.88909 -338.88909 -0.059118293 0.84295388 -1.0403775 0.020068739 -338.88909 0 51800 -338.88909 -338.88909 0.21892404 1.203467 -0.47321562 -0.073479293 -338.88909 0 51900 -338.88909 -338.88909 0.043369877 0.15569119 -0.1335174 0.10793584 -338.88909 0 52000 -338.88909 -338.88909 -0.015265145 -0.0092898591 0.0067344511 -0.043240027 -338.88909 0 52100 -338.88909 -338.88909 -0.0021546337 0.0097080347 -0.013989349 -0.0021825872 -338.88909 0 52200 -338.88909 -338.88909 -0.0042124422 -0.0014209611 -0.0072844961 -0.0039318694 -338.88909 0 52268 -338.88909 -338.88909 6.4098403e-05 0.00060577669 -9.3114286e-05 -0.0003203672 -338.88909 0 Loop time of 29.0903 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888981076 -338.88909467 -338.88909467 Force two-norm initial, final = 0.238699 1.54198e-06 Force max component initial, final = 0.157761 7.19324e-07 Final line search alpha, max atom move = 1 7.19324e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.02 | 27.02 | 27.02 | 0.0 | 92.88 Neigh | 0.20501 | 0.20501 | 0.20501 | 0.0 | 0.70 Comm | 0.46096 | 0.46096 | 0.46096 | 0.0 | 1.58 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.01 Other | | 1.402 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 52268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52268 -338.91832 -338.91832 -36.696625 221.7092 -152.87033 -178.92874 -338.91832 0 52300 -338.91858 -338.91858 4.0851121 -1.3476281 14.508163 -0.90519834 -338.91858 0 52400 -338.9186 -338.9186 0.20277657 -0.74193479 0.6955129 0.65475162 -338.9186 0 52500 -338.9186 -338.9186 0.16467554 0.55587046 -0.37283653 0.31099268 -338.9186 0 52600 -338.9186 -338.9186 0.028642962 0.29583214 -0.36267428 0.15277102 -338.9186 0 52700 -338.9186 -338.9186 -0.0021667098 -0.003539153 0.024856321 -0.027817297 -338.9186 0 52800 -338.9186 -338.9186 -0.0020332444 -0.0018960721 -0.0023392079 -0.0018644531 -338.9186 0 52900 -338.9186 -338.9186 0.0004523324 0.00039484081 0.00082366543 0.00013849096 -338.9186 0 53000 -338.9186 -338.9186 3.3831041e-05 4.0850656e-05 2.6717789e-05 3.3924678e-05 -338.9186 0 53100 -338.9186 -338.9186 2.3684717e-08 -2.6651807e-08 1.3331356e-08 8.4374602e-08 -338.9186 0 53200 -338.9186 -338.9186 -2.2413109e-09 -8.5774288e-09 -1.4796769e-09 3.333173e-09 -338.9186 0 53300 -338.9186 -338.9186 7.3337644e-09 1.7004674e-09 1.5055358e-09 1.879529e-08 -338.9186 0 53339 -338.9186 -338.9186 5.2527748e-10 2.8442682e-10 1.0978938e-10 1.1816162e-09 -338.9186 0 Loop time of 39.1941 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.918319078 -338.918604829 -338.918604829 Force two-norm initial, final = 0.389287 2.9863e-12 Force max component initial, final = 0.263297 1.40335e-12 Final line search alpha, max atom move = 1 1.40335e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.233 | 36.233 | 36.233 | 0.0 | 92.45 Neigh | 0.54152 | 0.54152 | 0.54152 | 0.0 | 1.38 Comm | 0.75028 | 0.75028 | 0.75028 | 0.0 | 1.91 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.0027606 | 0.0027606 | 0.0027606 | 0.0 | 0.01 Other | | 1.666 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 53339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53339 -338.95571 -338.95571 -48.593768 294.85284 -210.92331 -229.71083 -338.95571 0 53400 -338.95615 -338.95615 14.786993 31.491976 -4.4058846 17.274888 -338.95615 0 53500 -338.95618 -338.95618 0.32748399 -3.7670403 3.9452736 0.80421871 -338.95618 0 53600 -338.95618 -338.95618 -0.043758171 0.43395444 -0.25353617 -0.31169278 -338.95618 0 53700 -338.95618 -338.95618 -0.12375884 0.1157159 0.23616471 -0.72315712 -338.95618 0 53800 -338.95618 -338.95618 0.04546388 0.063252512 0.060407363 0.012731764 -338.95618 0 53900 -338.95618 -338.95618 0.14509732 0.20502517 0.18422494 0.046041846 -338.95618 0 54000 -338.95618 -338.95618 0.007191271 -0.0020650043 -0.0066527503 0.030291568 -338.95618 0 54100 -338.95618 -338.95618 -3.0900359e-05 -0.0015503007 -0.00028146153 0.0017390611 -338.95618 0 54130 -338.95618 -338.95618 0.00010420665 0.00029277395 0.00011820323 -9.8357241e-05 -338.95618 0 Loop time of 29.7302 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955708368 -338.956181501 -338.956181501 Force two-norm initial, final = 0.516069 4.20832e-07 Force max component initial, final = 0.350142 3.47557e-07 Final line search alpha, max atom move = 1 3.47557e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.656 | 26.656 | 26.656 | 0.0 | 89.66 Neigh | 1.0888 | 1.0888 | 1.0888 | 0.0 | 3.66 Comm | 0.67318 | 0.67318 | 0.67318 | 0.0 | 2.26 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.01 Other | | 1.31 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 54130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54130 -338.99689 -338.99689 -51.096747 358.18136 -262.88712 -248.58448 -338.99689 0 54200 -338.99747 -338.99747 3.2798954 -2.9401899 8.4662692 4.3136068 -338.99747 0 54300 -338.99748 -338.99748 -0.50524096 -0.99295767 -0.45125376 -0.071511454 -338.99748 0 54400 -338.99748 -338.99748 -0.52647872 -0.63603081 -0.58954614 -0.35385921 -338.99748 0 54500 -338.99748 -338.99748 -0.0046520507 0.015320204 0.0075476186 -0.036823975 -338.99748 0 54600 -338.99748 -338.99748 0.025030771 -0.00055875228 -0.0060564537 0.081707519 -338.99748 0 54700 -338.99748 -338.99748 0.047448418 -0.0025385386 0.011319594 0.1335642 -338.99748 0 54800 -338.99748 -338.99748 -0.011600756 -0.00034772828 -0.058021744 0.023567204 -338.99748 0 54900 -338.99748 -338.99748 -0.016321285 -0.030570978 -0.029430499 0.011037622 -338.99748 0 55000 -338.99748 -338.99748 -0.039016726 -0.059604756 -0.057143781 -0.00030163965 -338.99748 0 55100 -338.99748 -338.99748 -0.020042648 -0.033798755 -0.031263675 0.0049344851 -338.99748 0 55200 -338.99748 -338.99748 0.00126419 -0.0020684029 0.0051998293 0.0006611437 -338.99748 0 55300 -338.99748 -338.99748 -0.035013285 -0.044642486 -0.050135259 -0.010262111 -338.99748 0 55400 -338.99748 -338.99748 -0.024098827 -0.038452697 -0.037263137 0.0034193528 -338.99748 0 55500 -338.99748 -338.99748 -0.0093339802 -0.020291434 -0.016971936 0.009261429 -338.99748 0 55521 -338.99748 -338.99748 -0.01247646 -0.0037879311 -0.0047221075 -0.028919341 -338.99748 0 Loop time of 51.0614 on 1 procs for 1391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.996888561 -338.997481547 -338.997481547 Force two-norm initial, final = 0.611024 3.56465e-05 Force max component initial, final = 0.425317 3.43428e-05 Final line search alpha, max atom move = 1 3.43428e-05 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.354 | 47.354 | 47.354 | 0.0 | 92.74 Neigh | 0.49597 | 0.49597 | 0.49597 | 0.0 | 0.97 Comm | 0.87521 | 0.87521 | 0.87521 | 0.0 | 1.71 Output | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.00 Modify | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.01 Other | | 2.332 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55521 -339.03629 -339.03629 -48.715866 399.0152 -308.59965 -236.56315 -339.03629 0 55600 -339.03688 -339.03688 -6.3909897 -19.640589 3.1056783 -2.6380579 -339.03688 0 55700 -339.03688 -339.03688 -0.78848797 0.3019248 -1.5900365 -1.0773522 -339.03688 0 55800 -339.03688 -339.03688 -0.77158996 -0.40890646 -0.59600694 -1.3098565 -339.03688 0 55900 -339.03688 -339.03688 -0.048277864 -0.19159973 0.076239908 -0.029473769 -339.03688 0 56000 -339.03688 -339.03688 -0.041441789 0.0057055635 -0.097848204 -0.032182726 -339.03688 0 56100 -339.03688 -339.03688 -0.0077591893 0.0053135874 -0.010443492 -0.018147664 -339.03688 0 56200 -339.03688 -339.03688 0.0016285946 0.0012543581 0.00084773223 0.0027836935 -339.03688 0 56300 -339.03688 -339.03688 -1.559538e-06 -2.3382769e-06 -7.8922091e-07 -1.5511163e-06 -339.03688 0 56400 -339.03688 -339.03688 -7.9467609e-08 -5.3480987e-08 -1.6804271e-07 -1.687913e-08 -339.03688 0 56444 -339.03688 -339.03688 -8.8313916e-09 -1.3841313e-08 3.0497633e-08 -4.3150495e-08 -339.03688 0 Loop time of 33.9921 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.036292126 -339.036882835 -339.036882835 Force two-norm initial, final = 0.666929 8.76241e-11 Force max component initial, final = 0.473767 5.12387e-11 Final line search alpha, max atom move = 1 5.12387e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.416 | 31.416 | 31.416 | 0.0 | 92.42 Neigh | 0.50513 | 0.50513 | 0.50513 | 0.0 | 1.49 Comm | 0.40314 | 0.40314 | 0.40314 | 0.0 | 1.19 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.01 Other | | 1.665 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56444 -339.06736 -339.06736 -37.150668 415.6155 -342.20784 -184.85966 -339.06736 0 56500 -339.0678 -339.0678 2.5722678 16.301207 -5.4301977 -3.1542063 -339.0678 0 56600 -339.0678 -339.0678 -1.8509383 -0.35737073 -3.6233873 -1.5720568 -339.0678 0 56700 -339.0678 -339.0678 0.19770463 -1.1329107 0.46348486 1.2625398 -339.0678 0 56800 -339.0678 -339.0678 0.66462579 0.40713534 -1.2389173 2.8256594 -339.0678 0 56900 -339.06781 -339.06781 -0.080212694 0.0037113374 -0.32306546 0.078716045 -339.06781 0 57000 -339.06781 -339.06781 0.0013795348 0.0025698682 0.00038415541 0.0011845808 -339.06781 0 57100 -339.06781 -339.06781 -2.6235254e-05 -6.9838269e-05 8.0056964e-05 -8.8924456e-05 -339.06781 0 57200 -339.06781 -339.06781 4.6975675e-06 5.9103708e-06 5.1681416e-06 3.0141903e-06 -339.06781 0 57300 -339.06781 -339.06781 -4.1912675e-09 1.6823751e-09 -5.1014199e-09 -9.1547576e-09 -339.06781 0 57353 -339.06781 -339.06781 -3.1917855e-09 -5.5100683e-09 -1.5194275e-09 -2.5458606e-09 -339.06781 0 Loop time of 33.538 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.067356012 -339.067805099 -339.067805099 Force two-norm initial, final = 0.679125 7.75912e-12 Force max component initial, final = 0.493442 6.53884e-12 Final line search alpha, max atom move = 1 6.53884e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.89 | 30.89 | 30.89 | 0.0 | 92.11 Neigh | 0.52114 | 0.52114 | 0.52114 | 0.0 | 1.55 Comm | 0.71138 | 0.71138 | 0.71138 | 0.0 | 2.12 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.01 Other | | 1.412 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 57353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57353 -339.08299 -339.08299 -18.481893 402.8065 -365.9776 -92.274579 -339.08299 0 57400 -339.08324 -339.08324 1.0442871 1.2914823 1.4810707 0.36030824 -339.08324 0 57500 -339.08325 -339.08325 -0.096020821 0.95921945 -0.016450091 -1.2308318 -339.08325 0 57600 -339.08325 -339.08325 -1.2865749 -1.184042 -1.8560293 -0.81965343 -339.08325 0 57700 -339.08325 -339.08325 -0.093582883 -0.058404551 0.15273228 -0.37507637 -339.08325 0 57800 -339.08325 -339.08325 0.091846256 0.040104911 0.089554036 0.14587982 -339.08325 0 57900 -339.08325 -339.08325 0.0018477133 0.0032982592 0.090601252 -0.088356371 -339.08325 0 58000 -339.08325 -339.08325 -0.093679406 -0.13827856 -0.10125222 -0.041507436 -339.08325 0 58100 -339.08325 -339.08325 -0.00097042106 -0.00085282951 -0.001182029 -0.00087640472 -339.08325 0 58200 -339.08325 -339.08325 -3.5541238e-07 -3.3866495e-06 1.0229018e-05 -7.9086056e-06 -339.08325 0 58300 -339.08325 -339.08325 -6.2921796e-08 -5.597154e-08 -1.5002162e-07 1.7227771e-08 -339.08325 0 58400 -339.08325 -339.08325 5.7401511e-09 -1.1385872e-08 6.1332976e-09 2.2473028e-08 -339.08325 0 58414 -339.08325 -339.08325 -2.0110374e-09 -1.8275313e-09 -3.2536415e-09 -9.5193939e-10 -339.08325 0 Loop time of 38.9008 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.082993001 -339.083248289 -339.083248289 Force two-norm initial, final = 0.656284 5.72603e-12 Force max component initial, final = 0.478211 3.86405e-12 Final line search alpha, max atom move = 1 3.86405e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.172 | 36.172 | 36.172 | 0.0 | 92.99 Neigh | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.73 Comm | 0.7348 | 0.7348 | 0.7348 | 0.0 | 1.89 Output | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.00 Modify | 0.0027719 | 0.0027719 | 0.0027719 | 0.0 | 0.01 Other | | 1.708 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 58414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58414 -339.07647 -339.07647 9.2404748 361.15223 -375.78705 42.356238 -339.07647 0 58500 -339.07666 -339.07666 0.48300089 1.2401021 0.53104301 -0.32214242 -339.07666 0 58600 -339.07666 -339.07666 -0.43084488 -0.46590817 -0.56864509 -0.25798139 -339.07666 0 58700 -339.07666 -339.07666 -0.00098326096 -0.012732404 -0.059747224 0.069529845 -339.07666 0 58800 -339.07666 -339.07666 0.0013472625 -0.0083652579 0.041413195 -0.029006149 -339.07666 0 58900 -339.07666 -339.07666 0.00010581468 7.5513372e-05 0.00014869335 9.3237328e-05 -339.07666 0 59000 -339.07666 -339.07666 3.7609407e-08 9.2528665e-08 -2.9715398e-09 2.3271096e-08 -339.07666 0 59100 -339.07666 -339.07666 -2.2232524e-09 5.8834802e-10 -4.4199081e-09 -2.838197e-09 -339.07666 0 59179 -339.07666 -339.07666 2.6548576e-09 2.0415977e-09 5.0789605e-10 5.4150791e-09 -339.07666 0 Loop time of 27.9861 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.076467175 -339.076664797 -339.076664797 Force two-norm initial, final = 0.621158 7.06539e-12 Force max component initial, final = 0.446122 6.42839e-12 Final line search alpha, max atom move = 1 6.42839e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.26 | 26.26 | 26.26 | 0.0 | 93.83 Neigh | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 0.03 Comm | 0.51978 | 0.51978 | 0.51978 | 0.0 | 1.86 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0020225 | 0.0020225 | 0.0020225 | 0.0 | 0.01 Other | | 1.196 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59179 -339.04265 -339.04265 40.957862 288.43099 -370.46451 204.9071 -339.04265 0 59200 -339.04309 -339.04309 5.8121273 -2.7000055 20.982142 -0.84575523 -339.04309 0 59300 -339.04313 -339.04313 -2.5945468 -10.9384 -1.092332 4.2470915 -339.04313 0 59400 -339.04313 -339.04313 0.78311249 1.152823 0.6040418 0.5924727 -339.04313 0 59500 -339.04313 -339.04313 0.42736993 0.27278881 0.41892349 0.5903975 -339.04313 0 59600 -339.04313 -339.04313 0.013380406 -0.090953824 0.1085395 0.022555545 -339.04313 0 59700 -339.04313 -339.04313 -0.0066497897 -0.029662166 0.030603803 -0.020891006 -339.04313 0 59800 -339.04313 -339.04313 0.033165184 0.098644459 -0.0056731851 0.0065242784 -339.04313 0 59900 -339.04313 -339.04313 0.053457924 0.050210551 0.05424598 0.055917242 -339.04313 0 60000 -339.04313 -339.04313 -2.1738957e-05 0.0044617527 -0.0054473152 0.00092034562 -339.04313 0 60100 -339.04313 -339.04313 7.1135939e-08 1.6256698e-05 -3.4953105e-05 1.8909815e-05 -339.04313 0 60191 -339.04313 -339.04313 -8.2662855e-09 -7.2696846e-08 3.8855664e-08 9.0423248e-09 -339.04313 0 Loop time of 37.4216 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.042648866 -339.043132011 -339.043132011 Force two-norm initial, final = 0.612968 3.72641e-10 Force max component initial, final = 0.439802 9.09389e-11 Final line search alpha, max atom move = 1 9.09389e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.826 | 34.826 | 34.826 | 0.0 | 93.06 Neigh | 0.38658 | 0.38658 | 0.38658 | 0.0 | 1.03 Comm | 0.5313 | 0.5313 | 0.5313 | 0.0 | 1.42 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.00 Modify | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.06 Other | | 1.654 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 60191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60191 -338.97912 -338.97912 79.417981 197.13911 -351.5417 392.65653 -338.97912 0 60200 -338.98012 -338.98012 -51.141764 -4.8806244 -89.605344 -58.939324 -338.98012 0 60300 -338.98042 -338.98042 -1.0580958 -5.2703307 2.608853 -0.51280993 -338.98042 0 60400 -338.98042 -338.98042 1.3485668 2.5750364 0.78333502 0.68732893 -338.98042 0 60500 -338.98042 -338.98042 -0.75006964 0.15988047 -1.4685054 -0.94158404 -338.98042 0 60600 -338.98042 -338.98042 0.069870008 0.027381523 0.096715113 0.085513388 -338.98042 0 60700 -338.98042 -338.98042 -0.031687508 -0.0057986517 -0.083043863 -0.0062200094 -338.98042 0 60800 -338.98042 -338.98042 0.00068758198 -0.0049705124 0.0072263501 -0.00019309169 -338.98042 0 60900 -338.98042 -338.98042 3.0112104e-06 0.000237619 0.00014733365 -0.00037591901 -338.98042 0 61000 -338.98042 -338.98042 1.4806981e-06 1.4005388e-06 2.9147115e-07 2.7500844e-06 -338.98042 0 61088 -338.98042 -338.98042 -4.900115e-09 5.9168315e-08 -3.7643762e-08 -3.6224897e-08 -338.98042 0 Loop time of 33.3984 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.979118061 -338.980424507 -338.980424507 Force two-norm initial, final = 0.683009 9.80118e-11 Force max component initial, final = 0.466173 7.024e-11 Final line search alpha, max atom move = 1 7.024e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.717 | 30.717 | 30.717 | 0.0 | 91.97 Neigh | 0.46924 | 0.46924 | 0.46924 | 0.0 | 1.40 Comm | 0.44578 | 0.44578 | 0.44578 | 0.0 | 1.33 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.01 Other | | 1.763 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 61088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61088 -338.88698 -338.88698 115.85112 87.401402 -319.84 579.99196 -338.88698 0 61100 -338.88899 -338.88899 23.35545 199.88745 -18.486906 -111.33419 -338.88899 0 61200 -338.88957 -338.88957 -0.022838102 1.6992648 -1.0261191 -0.74166004 -338.88957 0 61300 -338.88957 -338.88957 0.24538168 -0.92041962 0.94332894 0.71323571 -338.88957 0 61400 -338.88957 -338.88957 -0.21007593 -0.58481961 0.11261559 -0.15802378 -338.88957 0 61500 -338.88957 -338.88957 0.14928172 0.36474291 0.013734277 0.069367979 -338.88957 0 61600 -338.88957 -338.88957 0.093713632 -0.063004127 0.0098750856 0.33426994 -338.88957 0 61700 -338.88957 -338.88957 0.11856505 0.2413458 0.082877787 0.031471565 -338.88957 0 61800 -338.88957 -338.88957 0.02481267 0.017576049 -0.038734186 0.095596147 -338.88957 0 61900 -338.88957 -338.88957 0.025084152 0.028894391 0.065906636 -0.019548571 -338.88957 0 62000 -338.88957 -338.88957 0.0088091594 0.013658733 0.0070231806 0.005745565 -338.88957 0 62100 -338.88957 -338.88957 0.02114872 0.021930182 0.013034162 0.028481814 -338.88957 0 62200 -338.88957 -338.88957 -0.00010189568 -0.00076771848 -5.2321097e-05 0.00051435253 -338.88957 0 62300 -338.88957 -338.88957 -6.5459169e-06 -1.1748075e-05 -4.8186673e-06 -3.0710082e-06 -338.88957 0 62368 -338.88957 -338.88957 1.7964594e-09 2.4861992e-08 -2.384121e-09 -1.7088493e-08 -338.88957 0 Loop time of 47.3967 on 1 procs for 1280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886978735 -338.889569294 -338.889569294 Force two-norm initial, final = 0.819893 6.85986e-11 Force max component initial, final = 0.688645 2.95227e-11 Final line search alpha, max atom move = 1 2.95227e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.311 | 44.311 | 44.311 | 0.0 | 93.49 Neigh | 0.48023 | 0.48023 | 0.48023 | 0.0 | 1.01 Comm | 0.67444 | 0.67444 | 0.67444 | 0.0 | 1.42 Output | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.00 Modify | 0.023553 | 0.023553 | 0.023553 | 0.0 | 0.05 Other | | 1.907 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62368 -338.77063 -338.77063 146.19602 -22.829328 -283.33475 744.75212 -338.77063 0 62400 -338.77442 -338.77442 6.916978 8.6016988 3.4789212 8.6703141 -338.77442 0 62500 -338.77472 -338.77472 -0.52524774 -1.2621099 -0.89740593 0.58377259 -338.77472 0 62600 -338.77472 -338.77472 1.60997 1.6099898 2.8993039 0.3206163 -338.77472 0 62700 -338.77472 -338.77472 -0.1575791 -1.0056595 0.76174258 -0.22882042 -338.77472 0 62800 -338.77472 -338.77472 -0.17729165 -0.27884957 -0.26450892 0.011483544 -338.77472 0 62900 -338.77472 -338.77472 -0.15988389 -0.13097457 -0.21219278 -0.13648432 -338.77472 0 63000 -338.77472 -338.77472 -0.01937635 -0.016349139 -0.028720102 -0.013059808 -338.77472 0 63100 -338.77472 -338.77472 -0.00090081556 0.0060756625 -0.0061246719 -0.0026534372 -338.77472 0 63200 -338.77472 -338.77472 3.5621136e-07 -4.7083032e-07 1.0687796e-06 4.7068482e-07 -338.77472 0 63238 -338.77472 -338.77472 -2.015969e-09 -5.1658245e-09 -1.6061671e-09 7.2408475e-10 -338.77472 0 Loop time of 32.7339 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.770634294 -338.774723399 -338.774723399 Force two-norm initial, final = 0.982995 1.79148e-11 Force max component initial, final = 0.884409 6.13618e-12 Final line search alpha, max atom move = 1 6.13618e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.622 | 29.622 | 29.622 | 0.0 | 90.49 Neigh | 0.89758 | 0.89758 | 0.89758 | 0.0 | 2.74 Comm | 0.59794 | 0.59794 | 0.59794 | 0.0 | 1.83 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.01 Other | | 1.614 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 63238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63238 -338.63674 -338.63674 171.7406 -121.94289 -240.54277 877.70747 -338.63674 0 63300 -338.64202 -338.64202 40.467399 92.80009 36.877933 -8.2758262 -338.64202 0 63400 -338.64219 -338.64219 4.8766309 10.940522 7.6442262 -3.9548554 -338.64219 0 63500 -338.64219 -338.64219 -0.66449296 -0.35583118 -2.2551794 0.61753173 -338.64219 0 63600 -338.64219 -338.64219 0.14130257 -0.22608437 0.26684004 0.38315205 -338.64219 0 63700 -338.64219 -338.64219 0.021897428 -0.032103421 -0.069794333 0.16759004 -338.64219 0 63800 -338.64219 -338.64219 -0.054494548 0.04879582 -0.048022882 -0.16425658 -338.64219 0 63900 -338.64219 -338.64219 0.0072623705 -0.012643303 0.005158152 0.029272263 -338.64219 0 64000 -338.64219 -338.64219 -0.0040691345 -0.0013058866 -0.0032822854 -0.0076192315 -338.64219 0 64100 -338.64219 -338.64219 0.00022727346 0.00024065181 0.00017813603 0.00026303255 -338.64219 0 64155 -338.64219 -338.64219 -1.6915025e-07 -3.4018419e-07 -2.1051782e-06 1.9379116e-06 -338.64219 0 Loop time of 34.5938 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.636743795 -338.642193914 -338.642193914 Force two-norm initial, final = 1.13352 5.98057e-09 Force max component initial, final = 1.04251 2.50136e-09 Final line search alpha, max atom move = 1 2.50136e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.425 | 31.425 | 31.425 | 0.0 | 90.84 Neigh | 1.1305 | 1.1305 | 1.1305 | 0.0 | 3.27 Comm | 0.49899 | 0.49899 | 0.49899 | 0.0 | 1.44 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.07 Other | | 1.516 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 64155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64155 -338.49298 -338.49298 186.86915 -206.55986 -198.69008 965.85738 -338.49298 0 64200 -338.49899 -338.49899 -36.129148 -9.1100556 -59.787719 -39.48967 -338.49899 0 64300 -338.49932 -338.49932 3.1197873 4.276843 2.5121807 2.5703382 -338.49932 0 64400 -338.49933 -338.49933 -0.18723482 -1.2026548 -2.2473641 2.8883144 -338.49933 0 64500 -338.49933 -338.49933 0.040933331 0.13732897 -0.22019839 0.20566942 -338.49933 0 64568 -338.49933 -338.49933 0.007471117 0.0086758525 0.0098879116 0.003849587 -338.49933 0 Loop time of 16.1021 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.492979627 -338.499325597 -338.499325597 Force two-norm initial, final = 1.24326 2.46041e-05 Force max component initial, final = 1.1475 1.17513e-05 Final line search alpha, max atom move = 1 1.17513e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.174 | 14.174 | 14.174 | 0.0 | 88.03 Neigh | 0.84765 | 0.84765 | 0.84765 | 0.0 | 5.26 Comm | 0.40641 | 0.40641 | 0.40641 | 0.0 | 2.52 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.017402 | 0.017402 | 0.017402 | 0.0 | 0.11 Other | | 0.6564 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64568 -338.34678 -338.34678 193.2539 -264.65383 -160.94706 1005.3626 -338.34678 0 64600 -338.35296 -338.35296 -9.3342141 -11.783392 -2.6912776 -13.527973 -338.35296 0 64700 -338.35341 -338.35341 -6.7633188 3.2405864 -17.787736 -5.7428071 -338.35341 0 64800 -338.35341 -338.35341 0.2148943 -0.99441051 3.1129134 -1.47382 -338.35341 0 64900 -338.35341 -338.35341 0.094971886 0.46995468 -0.24554203 0.060503003 -338.35341 0 65000 -338.35341 -338.35341 0.55019222 0.095671291 1.408082 0.14682343 -338.35341 0 65100 -338.35341 -338.35341 0.020630121 -0.093752719 0.094911297 0.060731785 -338.35341 0 65200 -338.35341 -338.35341 0.0021084957 7.3323308e-05 0.0011138941 0.0051382698 -338.35341 0 65300 -338.35341 -338.35341 -1.0257413e-05 -0.0031926391 0.0016021938 0.0015596731 -338.35341 0 65400 -338.35341 -338.35341 -2.4915662e-08 -1.9095204e-08 -2.4662238e-08 -3.0989543e-08 -338.35341 0 65447 -338.35341 -338.35341 -3.6770213e-09 7.4451981e-09 -2.8809722e-08 1.0333461e-08 -338.35341 0 Loop time of 33.1943 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.346779421 -338.353412371 -338.353412371 Force two-norm initial, final = 1.29717 3.79095e-11 Force max component initial, final = 1.19477 3.42478e-11 Final line search alpha, max atom move = 1 3.42478e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.952 | 29.952 | 29.952 | 0.0 | 90.23 Neigh | 1.0422 | 1.0422 | 1.0422 | 0.0 | 3.14 Comm | 0.67042 | 0.67042 | 0.67042 | 0.0 | 2.02 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.01 Other | | 1.527 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 65447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65447 -338.20461 -338.20461 187.69332 -302.47742 -129.55143 995.10882 -338.20461 0 65500 -338.21068 -338.21068 -84.964777 -106.10621 -116.99192 -31.796201 -338.21068 0 65600 -338.21093 -338.21093 -15.448922 -21.439709 -16.569936 -8.3371207 -338.21093 0 65700 -338.21094 -338.21094 -2.8914629 -3.6012908 -4.0902616 -0.98283615 -338.21094 0 65800 -338.21094 -338.21094 1.9433081 3.8250091 -1.9586732 3.9635885 -338.21094 0 65900 -338.21094 -338.21094 -1.1073628 -0.29868946 -1.9652203 -1.0581787 -338.21094 0 66000 -338.21094 -338.21094 -0.43086608 -0.36847937 -0.076167642 -0.84795122 -338.21094 0 66100 -338.21094 -338.21094 -0.14819044 -0.12739558 -0.20696848 -0.11020725 -338.21094 0 66200 -338.21094 -338.21094 -0.38571337 -0.19303474 -0.68442898 -0.27967639 -338.21094 0 66300 -338.21094 -338.21094 0.043025832 0.079471491 -0.055352994 0.104959 -338.21094 0 66400 -338.21094 -338.21094 -0.0038813799 -0.0072370409 -0.003885915 -0.00052118382 -338.21094 0 66500 -338.21094 -338.21094 0.0018094266 0.0019531375 0.002387924 0.0010872185 -338.21094 0 66600 -338.21094 -338.21094 -3.0782972e-08 -4.6301317e-07 1.9224157e-07 1.7842268e-07 -338.21094 0 66700 -338.21094 -338.21094 -1.2096538e-09 -5.1113038e-09 2.5638242e-08 -2.4155899e-08 -338.21094 0 66737 -338.21094 -338.21094 1.18169e-08 1.0518156e-08 5.60083e-09 1.9331715e-08 -338.21094 0 Loop time of 49.3931 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.204614888 -338.21094115 -338.21094115 Force two-norm initial, final = 1.29138 2.99307e-11 Force max component initial, final = 1.18294 2.29756e-11 Final line search alpha, max atom move = 1 2.29756e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.103 | 44.103 | 44.103 | 0.0 | 89.29 Neigh | 2.2365 | 2.2365 | 2.2365 | 0.0 | 4.53 Comm | 1.0389 | 1.0389 | 1.0389 | 0.0 | 2.10 Output | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.00 Modify | 0.0034199 | 0.0034199 | 0.0034199 | 0.0 | 0.01 Other | | 2.01 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 186 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 : 66737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66737 -338.07173 -338.07173 178.10236 -312.09792 -100.96168 947.36668 -338.07173 0 66800 -338.07708 -338.07708 35.45738 36.182124 49.114878 21.075138 -338.07708 0 66900 -338.0773 -338.0773 -1.8964329 -4.3240335 -2.2795191 0.91425378 -338.0773 0 67000 -338.0773 -338.0773 0.46700995 0.8493525 0.44028127 0.11139608 -338.0773 0 67100 -338.0773 -338.0773 -0.011450626 0.36273738 0.059170212 -0.45625947 -338.0773 0 67200 -338.0773 -338.0773 0.028685217 0.050765997 0.043024109 -0.0077344569 -338.0773 0 67300 -338.0773 -338.0773 0.070270927 0.095351089 0.082525609 0.032936084 -338.0773 0 67400 -338.0773 -338.0773 -0.00069038966 0.014915693 -0.0078136314 -0.0091732303 -338.0773 0 67500 -338.0773 -338.0773 0.00034380305 0.0033161351 -0.0027973233 0.00051259737 -338.0773 0 67600 -338.0773 -338.0773 -7.7057404e-08 -2.3974026e-07 1.2816542e-08 -4.248494e-09 -338.0773 0 67700 -338.0773 -338.0773 1.2948132e-08 1.941889e-08 9.257964e-09 1.0167544e-08 -338.0773 0 67800 -338.0773 -338.0773 -2.8675518e-09 -9.12277e-09 -2.2684609e-09 2.7885756e-09 -338.0773 0 67880 -338.0773 -338.0773 -5.3771292e-10 -6.6403942e-10 -5.7835071e-11 -8.9126427e-10 -338.0773 0 Loop time of 43.2689 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.071731424 -338.077302255 -338.077302255 Force two-norm initial, final = 1.23427 1.73067e-12 Force max component initial, final = 1.12653 1.05962e-12 Final line search alpha, max atom move = 1 1.05962e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.914 | 38.914 | 38.914 | 0.0 | 89.94 Neigh | 1.6042 | 1.6042 | 1.6042 | 0.0 | 3.71 Comm | 0.81502 | 0.81502 | 0.81502 | 0.0 | 1.88 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.023426 | 0.023426 | 0.023426 | 0.0 | 0.05 Other | | 1.911 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67880 -337.9521 -337.9521 162.24952 -301.92448 -77.365981 866.03901 -337.9521 0 67900 -337.95612 -337.95612 -69.668698 -198.72098 9.149154 -19.434268 -337.95612 0 68000 -337.95662 -337.95662 -2.7656133 -4.3704917 -3.1165925 -0.8097557 -337.95662 0 68100 -337.95665 -337.95665 2.5188272 3.5602585 0.53134274 3.4648804 -337.95665 0 68200 -337.95665 -337.95665 1.1755883 2.7633826 -0.20936823 0.97275036 -337.95665 0 68300 -337.95665 -337.95665 0.039595029 -0.070234103 -0.49702442 0.68604361 -337.95665 0 68400 -337.95665 -337.95665 0.11253238 -0.12020205 0.70022563 -0.24242645 -337.95665 0 68500 -337.95665 -337.95665 0.033127256 0.20295218 0.060325595 -0.16389601 -337.95665 0 68600 -337.95665 -337.95665 -0.021221393 -0.019763052 -0.027383937 -0.01651719 -337.95665 0 68700 -337.95665 -337.95665 0.0037864124 -0.0086749859 0.0033292783 0.016704945 -337.95665 0 68714 -337.95665 -337.95665 -0.00063370137 -0.00071146297 -0.0025562608 0.0013666196 -337.95665 0 Loop time of 31.4826 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.952103441 -337.956651592 -337.956651592 Force two-norm initial, final = 1.13233 4.00128e-06 Force max component initial, final = 1.03013 3.04126e-06 Final line search alpha, max atom move = 1 3.04126e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.438 | 28.438 | 28.438 | 0.0 | 90.33 Neigh | 0.9521 | 0.9521 | 0.9521 | 0.0 | 3.02 Comm | 0.70511 | 0.70511 | 0.70511 | 0.0 | 2.24 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.01 Other | | 1.385 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 68714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68714 -337.84876 -337.84876 140.83422 -275.23389 -56.906223 754.64277 -337.84876 0 68800 -337.85215 -337.85215 0.74507799 0.62304666 -0.34843491 1.9606222 -337.85215 0 68900 -337.85217 -337.85217 -0.96210807 -2.3085941 0.77103858 -1.3487686 -337.85217 0 69000 -337.85217 -337.85217 1.2473632 0.81692052 0.082840312 2.8423287 -337.85217 0 69100 -337.85217 -337.85217 0.045938647 -0.016995362 -0.0028281289 0.15763943 -337.85217 0 69200 -337.85217 -337.85217 -0.0202366 0.023509294 -0.11595833 0.031739236 -337.85217 0 69300 -337.85217 -337.85217 0.0013835466 -0.0029733406 0.0051244931 0.0019994874 -337.85217 0 Loop time of 22.1592 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 = -337.848760816 -337.852169363 -337.852169363 Force two-norm initial, final = 0.990291 1.07346e-05 Force max component initial, final = 0.897878 6.09826e-06 Final line search alpha, max atom move = 1 6.09826e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.042 | 20.042 | 20.042 | 0.0 | 90.45 Neigh | 0.72457 | 0.72457 | 0.72457 | 0.0 | 3.27 Comm | 0.40286 | 0.40286 | 0.40286 | 0.0 | 1.82 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.9879 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 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 : 69300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69300 -337.76381 -337.76381 116.28761 -234.64471 -41.29017 624.7977 -337.76381 0 69400 -337.76611 -337.76611 -0.062702048 -2.0949778 -0.40609188 2.3129635 -337.76611 0 69500 -337.76613 -337.76613 -1.4539744 -2.8898237 -0.63122261 -0.84087688 -337.76613 0 69600 -337.76613 -337.76613 -0.21826136 0.092221369 -0.081729463 -0.665276 -337.76613 0 69700 -337.76613 -337.76613 -0.024321424 0.053270954 -0.21121809 0.084982867 -337.76613 0 69800 -337.76613 -337.76613 0.0096637278 0.017597646 0.0081019883 0.0032915498 -337.76613 0 69900 -337.76613 -337.76613 0.022395554 0.0028813935 0.038062613 0.026242654 -337.76613 0 70000 -337.76613 -337.76613 0.00916178 0.014704349 0.012808879 -2.7887452e-05 -337.76613 0 70100 -337.76613 -337.76613 -3.466305e-05 0.00026700237 -0.00035535893 -1.563259e-05 -337.76613 0 70200 -337.76613 -337.76613 1.841265e-08 2.5063448e-08 2.0575568e-09 2.8116945e-08 -337.76613 0 70300 -337.76613 -337.76613 2.9229455e-08 4.0329636e-08 3.8182901e-08 9.1758286e-09 -337.76613 0 70400 -337.76613 -337.76613 -6.3855281e-09 -3.2368155e-08 8.2092755e-09 5.0022948e-09 -337.76613 0 70500 -337.76613 -337.76613 -7.4004112e-09 -1.6776063e-08 3.7719721e-09 -9.1971422e-09 -337.76613 0 70532 -337.76613 -337.76613 -1.7887653e-09 -6.0684536e-10 -1.6213724e-09 -3.1380781e-09 -337.76613 0 Loop time of 46.1128 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.763813766 -337.766126542 -337.766126542 Force two-norm initial, final = 0.822003 4.63622e-12 Force max component initial, final = 0.74357 3.73426e-12 Final line search alpha, max atom move = 1 3.73426e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.2 | 42.2 | 42.2 | 0.0 | 91.51 Neigh | 1.2598 | 1.2598 | 1.2598 | 0.0 | 2.73 Comm | 0.51624 | 0.51624 | 0.51624 | 0.0 | 1.12 Output | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.00 Modify | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.01 Other | | 2.133 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70532 -337.69876 -337.69876 89.339067 -183.83302 -28.722825 480.57305 -337.69876 0 70600 -337.7001 -337.7001 -3.1185858 -9.9079104 2.7563244 -2.2041712 -337.7001 0 70700 -337.70013 -337.70013 -1.3632292 -0.83608137 -0.61756386 -2.6360423 -337.70013 0 70800 -337.70013 -337.70013 0.048365062 0.72689987 -1.2951573 0.71335258 -337.70013 0 70900 -337.70013 -337.70013 -0.6724627 -0.49816465 -1.1176453 -0.40157819 -337.70013 0 71000 -337.70013 -337.70013 -0.013778115 -0.086016151 -0.022649325 0.067331132 -337.70013 0 71100 -337.70013 -337.70013 0.0054570603 0.054691418 0.0085399669 -0.046860203 -337.70013 0 71200 -337.70013 -337.70013 -0.034572902 -0.041127394 -0.012504773 -0.050086541 -337.70013 0 71300 -337.70013 -337.70013 -0.00017132311 -0.010880621 -0.012862737 0.023229389 -337.70013 0 71400 -337.70013 -337.70013 -0.00068443926 0.0013396482 -0.00098375705 -0.0024092089 -337.70013 0 71500 -337.70013 -337.70013 4.7835686e-05 3.9171159e-05 2.8388842e-05 7.5947055e-05 -337.70013 0 71600 -337.70013 -337.70013 1.3843664e-06 9.0148013e-07 1.5683297e-06 1.6832893e-06 -337.70013 0 71700 -337.70013 -337.70013 2.8986719e-08 2.5277649e-08 -1.0500522e-08 7.2183029e-08 -337.70013 0 71800 -337.70013 -337.70013 9.8635476e-09 2.7202175e-09 4.5850457e-08 -1.8980032e-08 -337.70013 0 71843 -337.70013 -337.70013 6.3737343e-09 5.2085401e-09 1.0211994e-08 3.7006693e-09 -337.70013 0 Loop time of 48.5841 on 1 procs for 1311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.698763099 -337.700125931 -337.700125931 Force two-norm initial, final = 0.633369 1.5436e-11 Force max component initial, final = 0.572048 1.21572e-11 Final line search alpha, max atom move = 1 1.21572e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.488 | 44.488 | 44.488 | 0.0 | 91.57 Neigh | 0.80515 | 0.80515 | 0.80515 | 0.0 | 1.66 Comm | 1.0816 | 1.0816 | 1.0816 | 0.0 | 2.23 Output | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.00 Modify | 0.0035002 | 0.0035002 | 0.0035002 | 0.0 | 0.01 Other | | 2.205 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 71843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71843 -337.6546 -337.6546 60.646449 -127.78372 -16.484584 326.20765 -337.6546 0 71900 -337.65521 -337.65521 7.4437856 4.5672319 15.654173 2.1099519 -337.65521 0 72000 -337.65523 -337.65523 -0.17032853 -0.24971297 2.0905614 -2.351834 -337.65523 0 72100 -337.65523 -337.65523 -0.86522899 -2.2422523 -1.1416874 0.78825267 -337.65523 0 72200 -337.65523 -337.65523 -0.051023089 -0.50225969 1.8437314 -1.494541 -337.65523 0 72300 -337.65523 -337.65523 -0.013786395 0.013705872 0.11296841 -0.16803346 -337.65523 0 72400 -337.65523 -337.65523 -0.086052133 0.049677394 -0.18093801 -0.12689578 -337.65523 0 72500 -337.65523 -337.65523 -0.0069673719 -0.0072878614 -0.0069402 -0.0066740542 -337.65523 0 72600 -337.65523 -337.65523 0.0037312813 0.0035206873 0.0025545894 0.0051185673 -337.65523 0 72700 -337.65523 -337.65523 0.00031802955 0.00095585994 -0.00039462455 0.00039285326 -337.65523 0 72701 -337.65523 -337.65523 -0.00039699973 -0.00037043962 -0.00043514015 -0.00038541943 -337.65523 0 Loop time of 31.9599 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.654596959 -337.655231941 -337.655231941 Force two-norm initial, final = 0.431123 1.07328e-06 Force max component initial, final = 0.388363 5.18092e-07 Final line search alpha, max atom move = 1 5.18092e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.372 | 29.372 | 29.372 | 0.0 | 91.90 Neigh | 0.59878 | 0.59878 | 0.59878 | 0.0 | 1.87 Comm | 0.59968 | 0.59968 | 0.59968 | 0.0 | 1.88 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.01 Other | | 1.387 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 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 : 72701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72701 -337.63195 -337.63195 31.22153 -67.523817 -7.0053213 168.19373 -337.63195 0 72800 -337.63212 -337.63212 2.6470822 2.3379834 1.4389696 4.1642935 -337.63212 0 72900 -337.63212 -337.63212 -0.037497571 1.0789648 -0.90545644 -0.28600104 -337.63212 0 73000 -337.63212 -337.63212 0.088281955 0.37130796 -0.45114216 0.34468006 -337.63212 0 73100 -337.63212 -337.63212 -0.35790705 0.1109571 -0.61306431 -0.57161395 -337.63212 0 73200 -337.63212 -337.63212 -0.041839021 -0.060220504 -0.029270839 -0.036025719 -337.63212 0 73300 -337.63212 -337.63212 -0.0088539411 0.007905548 0.011366683 -0.045834054 -337.63212 0 73400 -337.63212 -337.63212 -0.026189246 -0.027764629 -0.022635112 -0.028167995 -337.63212 0 73500 -337.63212 -337.63212 0.0025574733 -0.0036183883 0.0029392831 0.0083515251 -337.63212 0 73600 -337.63212 -337.63212 -8.4912688e-05 -3.4705555e-05 -0.00062859002 0.00040855751 -337.63212 0 73700 -337.63212 -337.63212 -1.0551457e-05 -2.1139395e-05 -2.1422667e-05 1.0907692e-05 -337.63212 0 73800 -337.63212 -337.63212 -1.0467179e-06 -1.4183126e-06 -9.6972386e-07 -7.5211724e-07 -337.63212 0 73900 -337.63212 -337.63212 4.4061564e-09 -2.2160656e-08 2.6931121e-08 8.4480044e-09 -337.63212 0 73964 -337.63212 -337.63212 -4.9913585e-09 1.6246039e-09 -8.722935e-09 -7.8757445e-09 -337.63212 0 Loop time of 46.3189 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.631946195 -337.632123356 -337.632123356 Force two-norm initial, final = 0.223202 1.45429e-11 Force max component initial, final = 0.200264 1.03866e-11 Final line search alpha, max atom move = 1 1.03866e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.974 | 42.974 | 42.974 | 0.0 | 92.78 Neigh | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.77 Comm | 0.75747 | 0.75747 | 0.75747 | 0.0 | 1.64 Output | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.00 Modify | 0.044124 | 0.044124 | 0.044124 | 0.0 | 0.10 Other | | 2.187 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 73964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73964 -337.63109 -337.63109 0.14570913 -4.8196948 -0.75309574 6.0099179 -337.63109 0 74000 -337.6311 -337.6311 -0.07306685 -1.0788506 0.87502705 -0.015376958 -337.6311 0 74100 -337.6311 -337.6311 0.33212706 0.17384535 0.75012752 0.072408299 -337.6311 0 74200 -337.6311 -337.6311 0.0059478982 -0.1759209 0.19411491 -0.00035030831 -337.6311 0 74287 -337.6311 -337.6311 0.019309277 0.044640871 0.021587276 -0.0083003162 -337.6311 0 Loop time of 11.7738 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.631089326 -337.631101035 -337.631101035 Force two-norm initial, final = 0.017313 6.58574e-05 Force max component initial, final = 0.00715628 5.31561e-05 Final line search alpha, max atom move = 1 5.31561e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 94.00 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.03 Comm | 0.072228 | 0.072228 | 0.072228 | 0.0 | 0.61 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.01 Other | | 0.6298 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74287 -337.65206 -337.65206 -26.546514 59.432892 10.472313 -149.54475 -337.65206 0 74300 -337.65217 -337.65217 -11.44349 9.6724273 -19.070634 -24.932263 -337.65217 0 74400 -337.6522 -337.6522 -1.4230026 1.2299923 -3.2129151 -2.2860849 -337.6522 0 74500 -337.6522 -337.6522 -0.15549052 0.31895619 -0.55059488 -0.23483286 -337.6522 0 74600 -337.6522 -337.6522 -0.39900849 -0.73288477 -0.036171205 -0.42796951 -337.6522 0 74700 -337.6522 -337.6522 -0.067192836 -0.11065892 -0.084467315 -0.0064522692 -337.6522 0 74800 -337.6522 -337.6522 -0.0061502816 -0.0018103006 -0.026856545 0.010216001 -337.6522 0 74900 -337.6522 -337.6522 -0.0096659681 -0.01900551 -0.0081973456 -0.0017950485 -337.6522 0 75000 -337.6522 -337.6522 -0.00012056644 0.015821294 -0.0096236682 -0.0065593254 -337.6522 0 75100 -337.6522 -337.6522 -0.00077428923 0.0006872121 -0.0007185254 -0.0022915544 -337.6522 0 75200 -337.6522 -337.6522 0.00012549714 0.002210777 -0.0023257268 0.00049144126 -337.6522 0 75300 -337.6522 -337.6522 0.00022024117 -0.0014161792 0.00029364377 0.001783259 -337.6522 0 75374 -337.6522 -337.6522 2.4418187e-06 0.0007481875 -0.00077486388 3.400183e-05 -337.6522 0 Loop time of 39.9704 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.652058435 -337.652204913 -337.652204913 Force two-norm initial, final = 0.198673 1.31838e-06 Force max component initial, final = 0.17807 9.22632e-07 Final line search alpha, max atom move = 1 9.22632e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.047 | 37.047 | 37.047 | 0.0 | 92.69 Neigh | 0.35797 | 0.35797 | 0.35797 | 0.0 | 0.90 Comm | 0.66584 | 0.66584 | 0.66584 | 0.0 | 1.67 Output | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.00 Modify | 0.023182 | 0.023182 | 0.023182 | 0.0 | 0.06 Other | | 1.875 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 75374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75374 -337.69457 -337.69457 -56.322498 117.47481 18.151842 -304.59414 -337.69457 0 75400 -337.69507 -337.69507 -10.179627 2.644638 -18.979618 -14.2039 -337.69507 0 75500 -337.69513 -337.69513 -0.82476683 -1.5105923 -1.4603404 0.4966322 -337.69513 0 75600 -337.69513 -337.69513 -0.0018572924 0.71491449 -0.19083886 -0.52964751 -337.69513 0 75700 -337.69514 -337.69514 -0.16015685 -0.033501191 0.15771606 -0.60468541 -337.69514 0 75800 -337.69514 -337.69514 0.034387603 0.0098926372 0.10382556 -0.010555387 -337.69514 0 75900 -337.69514 -337.69514 0.0069897718 0.060566433 -0.027282193 -0.012314924 -337.69514 0 75908 -337.69514 -337.69514 0.016380146 -0.017871385 0.0023265506 0.064685274 -337.69514 0 Loop time of 20.0434 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 = -337.694565297 -337.695135083 -337.695135083 Force two-norm initial, final = 0.401925 9.55445e-05 Force max component initial, final = 0.362676 7.7023e-05 Final line search alpha, max atom move = 1 7.7023e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 91.69 Neigh | 0.49831 | 0.49831 | 0.49831 | 0.0 | 2.49 Comm | 0.37171 | 0.37171 | 0.37171 | 0.0 | 1.85 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.7932 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75908 -337.75801 -337.75801 -82.788402 173.48976 28.081387 -449.93636 -337.75801 0 76000 -337.75923 -337.75923 -12.899378 15.753461 -22.965453 -31.486141 -337.75923 0 76100 -337.75926 -337.75926 -2.118401 -1.9108083 -2.5127382 -1.9316564 -337.75926 0 76200 -337.75926 -337.75926 -0.53481769 -0.56228538 -0.3952658 -0.64690188 -337.75926 0 76300 -337.75926 -337.75926 -0.78746308 -0.29329241 -0.79331445 -1.2757824 -337.75926 0 76400 -337.75926 -337.75926 -0.013872191 -0.031983505 -0.039817816 0.030184748 -337.75926 0 76471 -337.75926 -337.75926 -0.023745085 0.0035358855 0.0059062304 -0.08067737 -337.75926 0 Loop time of 21.5772 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.758012476 -337.75926216 -337.75926216 Force two-norm initial, final = 0.593625 9.72676e-05 Force max component initial, final = 0.535675 9.60575e-05 Final line search alpha, max atom move = 1 9.60575e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 88.50 Neigh | 1.1487 | 1.1487 | 1.1487 | 0.0 | 5.32 Comm | 0.44933 | 0.44933 | 0.44933 | 0.0 | 2.08 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 0.8825 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 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 : 76471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76471 -337.84142 -337.84142 -108.17697 220.27629 39.842166 -584.64936 -337.84142 0 76500 -337.84328 -337.84328 8.0885051 8.196856 43.963192 -27.894533 -337.84328 0 76600 -337.84354 -337.84354 -2.5806366 -6.6310954 -8.0182411 6.9074268 -337.84354 0 76700 -337.84356 -337.84356 1.0547147 0.19180164 -0.23013909 3.2024815 -337.84356 0 76800 -337.84356 -337.84356 0.7497261 1.5535356 1.4070138 -0.71137114 -337.84356 0 76900 -337.84356 -337.84356 -0.020890336 0.0096589733 -0.026932866 -0.045397114 -337.84356 0 77000 -337.84356 -337.84356 -0.0013629771 0.0087580339 0.016647914 -0.029494879 -337.84356 0 77100 -337.84356 -337.84356 -0.0052026572 -0.0021429431 -0.0035536099 -0.0099114187 -337.84356 0 77200 -337.84356 -337.84356 -0.0016975573 -0.0024637946 -0.0052203419 0.0025914647 -337.84356 0 77244 -337.84356 -337.84356 -9.0223213e-07 -3.7048936e-05 -3.8655745e-05 7.2997984e-05 -337.84356 0 Loop time of 28.9497 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.841416957 -337.843557484 -337.843557484 Force two-norm initial, final = 0.769449 1.83096e-07 Force max component initial, final = 0.695949 8.69029e-08 Final line search alpha, max atom move = 1 8.69029e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.197 | 26.197 | 26.197 | 0.0 | 90.49 Neigh | 0.95068 | 0.95068 | 0.95068 | 0.0 | 3.28 Comm | 0.52706 | 0.52706 | 0.52706 | 0.0 | 1.82 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.272 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77244 -337.94333 -337.94333 -129.73646 259.35832 53.961233 -702.52895 -337.94333 0 77300 -337.94633 -337.94633 -83.123084 -65.077246 -120.80559 -63.486417 -337.94633 0 77400 -337.94649 -337.94649 -0.071579176 0.39744548 -1.5879216 0.97573861 -337.94649 0 77500 -337.94649 -337.94649 -0.58649554 -1.1054722 -0.74554745 0.091533033 -337.94649 0 77600 -337.94649 -337.94649 0.038985329 0.024616506 0.21888794 -0.12654846 -337.94649 0 77700 -337.94649 -337.94649 -0.14119767 -0.16054893 -0.15700863 -0.10603545 -337.94649 0 77800 -337.94649 -337.94649 -0.0148106 0.016703992 0.058071645 -0.11920744 -337.94649 0 77900 -337.94649 -337.94649 -0.0049668493 -0.089814527 -0.069775204 0.14468918 -337.94649 0 78000 -337.94649 -337.94649 -0.088427076 -0.11500522 -0.09485169 -0.055424315 -337.94649 0 78055 -337.94649 -337.94649 0.0062034623 -0.0060756406 0.020965098 0.0037209297 -337.94649 0 Loop time of 30.3484 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.943330808 -337.946491966 -337.946491966 Force two-norm initial, final = 0.923108 4.00513e-05 Force max component initial, final = 0.836099 2.49467e-05 Final line search alpha, max atom move = 1 2.49467e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.494 | 27.494 | 27.494 | 0.0 | 90.59 Neigh | 0.92955 | 0.92955 | 0.92955 | 0.0 | 3.06 Comm | 0.47931 | 0.47931 | 0.47931 | 0.0 | 1.58 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.01 Other | | 1.443 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78055 -338.06163 -338.06163 -152.11299 280.27885 70.38394 -807.00177 -338.06163 0 78100 -338.06556 -338.06556 12.965903 9.0862306 25.903345 3.9081335 -338.06556 0 78200 -338.06586 -338.06586 -2.9954968 0.014119015 -5.2490902 -3.7515191 -338.06586 0 78300 -338.06587 -338.06587 0.16331543 -0.7647868 0.59514192 0.65959118 -338.06587 0 78400 -338.06587 -338.06587 0.12085707 0.88470981 -0.14247603 -0.37966257 -338.06587 0 78500 -338.06587 -338.06587 0.017811796 0.062237611 -0.22308057 0.21427835 -338.06587 0 78600 -338.06587 -338.06587 -0.21475469 0.15564786 -0.38168308 -0.41822884 -338.06587 0 78700 -338.06587 -338.06587 -0.039893634 0.019087198 0.009554195 -0.1483223 -338.06587 0 78800 -338.06587 -338.06587 -0.038438622 -0.014098611 -0.055443781 -0.045773476 -338.06587 0 78900 -338.06587 -338.06587 -0.0097503598 0.001233221 -0.021458032 -0.009026268 -338.06587 0 79000 -338.06587 -338.06587 -0.0015169461 -0.0078782628 0.0026222274 0.00070519697 -338.06587 0 79100 -338.06587 -338.06587 -0.0028474031 -0.010880786 0.01270898 -0.010370402 -338.06587 0 79200 -338.06587 -338.06587 5.8568516e-07 8.1265791e-06 -6.1172126e-06 -2.5231103e-07 -338.06587 0 79300 -338.06587 -338.06587 6.5003961e-09 5.3441347e-08 5.6045503e-09 -3.9544709e-08 -338.06587 0 79400 -338.06587 -338.06587 5.7335451e-09 -8.7682507e-09 1.0073702e-08 1.5895184e-08 -338.06587 0 79464 -338.06587 -338.06587 -1.0713139e-09 -1.6245586e-09 -4.8713614e-10 -1.102247e-09 -338.06587 0 Loop time of 51.8734 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.061630146 -338.065868723 -338.065868723 Force two-norm initial, final = 1.0541 2.90651e-12 Force max component initial, final = 0.960204 1.93201e-12 Final line search alpha, max atom move = 1 1.93201e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.948 | 47.948 | 47.948 | 0.0 | 92.43 Neigh | 0.79129 | 0.79129 | 0.79129 | 0.0 | 1.53 Comm | 0.84935 | 0.84935 | 0.84935 | 0.0 | 1.64 Output | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.00 Modify | 0.0036824 | 0.0036824 | 0.0036824 | 0.0 | 0.01 Other | | 2.28 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 79464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79464 -338.19342 -338.19342 -164.88873 292.40764 91.490333 -878.56417 -338.19342 0 79500 -338.19804 -338.19804 -114.77293 -154.96875 -116.3057 -73.044347 -338.19804 0 79600 -338.19857 -338.19857 8.8658776 30.586774 24.352347 -28.341488 -338.19857 0 79700 -338.19861 -338.19861 -2.1077008 0.23196081 -2.8566629 -3.6984003 -338.19861 0 79800 -338.19861 -338.19861 0.14169569 1.0171001 -0.67574814 0.083735118 -338.19861 0 79900 -338.19861 -338.19861 -1.4240982 -0.10457237 -1.9876267 -2.1800955 -338.19861 0 80000 -338.19861 -338.19861 0.011534245 -0.54223215 0.38792614 0.18890875 -338.19861 0 80100 -338.19861 -338.19861 -0.019846358 0.02221934 -0.044907918 -0.036850495 -338.19861 0 80200 -338.19861 -338.19861 -0.0040227604 0.0031325371 0.003217842 -0.01841866 -338.19861 0 80300 -338.19861 -338.19861 -9.1342426e-06 -8.8408525e-06 -8.5580366e-06 -1.0003839e-05 -338.19861 0 80395 -338.19861 -338.19861 -8.4145927e-07 -8.3284843e-07 -8.0321009e-07 -8.8831929e-07 -338.19861 0 Loop time of 34.9515 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.19341852 -338.198613792 -338.198613792 Force two-norm initial, final = 1.14501 1.95218e-09 Force max component initial, final = 1.04506 1.05687e-09 Final line search alpha, max atom move = 1 1.05687e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.516 | 31.516 | 31.516 | 0.0 | 90.17 Neigh | 1.248 | 1.248 | 1.248 | 0.0 | 3.57 Comm | 0.61761 | 0.61761 | 0.61761 | 0.0 | 1.77 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 0.01 Other | | 1.567 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 80395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80395 -338.33472 -338.33472 -178.19416 278.383 115.92723 -928.89272 -338.33472 0 80400 -338.33855 -338.33855 -22.444988 94.334953 -16.679434 -144.99048 -338.33855 0 80500 -338.34064 -338.34064 4.7580947 -11.723169 21.965664 4.0317884 -338.34064 0 80600 -338.34066 -338.34066 -1.8984266 -1.3569174 0.75857362 -5.0969359 -338.34066 0 80700 -338.34066 -338.34066 -0.64483269 -0.97477218 -1.7280069 0.76828097 -338.34066 0 80790 -338.34066 -338.34066 0.03296396 -0.0077175198 0.00074019727 0.1058692 -338.34066 0 Loop time of 15.4675 on 1 procs for 395 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 = -338.334719505 -338.340656572 -338.340656572 Force two-norm initial, final = 1.20236 0.00015309 Force max component initial, final = 1.1046 0.000125923 Final line search alpha, max atom move = 1 0.000125923 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 86.62 Neigh | 0.93087 | 0.93087 | 0.93087 | 0.0 | 6.02 Comm | 0.48962 | 0.48962 | 0.48962 | 0.0 | 3.17 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.6475 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80790 -338.48046 -338.48046 -181.03156 247.32882 145.88925 -936.31275 -338.48046 0 80800 -338.48518 -338.48518 16.211512 183.88936 -103.53318 -31.721643 -338.48518 0 80900 -338.48668 -338.48668 14.075035 6.8214459 40.290172 -4.886513 -338.48668 0 81000 -338.4867 -338.4867 0.30896596 -0.0028021733 -0.34299708 1.2726971 -338.4867 0 81100 -338.48671 -338.48671 0.26686831 0.78017875 0.055190079 -0.034763895 -338.48671 0 81200 -338.48671 -338.48671 0.005471573 0.027463429 -0.01126561 0.00021690018 -338.48671 0 81300 -338.48671 -338.48671 0.020289358 0.024702753 0.023094103 0.013071219 -338.48671 0 81400 -338.48671 -338.48671 -0.0099843959 -0.0051988717 -0.019850915 -0.0049034011 -338.48671 0 81500 -338.48671 -338.48671 -2.348746e-06 -9.6907809e-05 0.00013269563 -4.283406e-05 -338.48671 0 81528 -338.48671 -338.48671 -2.2884604e-07 -1.6343663e-05 2.7418401e-05 -1.1761276e-05 -338.48671 0 Loop time of 29.5615 on 1 procs for 738 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 = -338.480455005 -338.48670531 -338.48670531 Force two-norm initial, final = 1.20686 1.61952e-07 Force max component initial, final = 1.11308 3.72418e-08 Final line search alpha, max atom move = 1 3.72418e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.457 | 26.457 | 26.457 | 0.0 | 89.50 Neigh | 1.1562 | 1.1562 | 1.1562 | 0.0 | 3.91 Comm | 0.51566 | 0.51566 | 0.51566 | 0.0 | 1.74 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.01 Other | | 1.43 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 81528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81528 -338.6243 -338.6243 -174.2434 198.30878 181.84408 -902.88306 -338.6243 0 81600 -338.63021 -338.63021 -2.6287172 -0.75527405 -1.2206235 -5.910254 -338.63021 0 81700 -338.63032 -338.63032 -0.121074 -0.11748276 -0.75184776 0.50610851 -338.63032 0 81800 -338.63033 -338.63033 0.17049704 -0.20477415 0.83838263 -0.12211736 -338.63033 0 81900 -338.63033 -338.63033 0.54256867 0.53364242 0.038923878 1.0551397 -338.63033 0 82000 -338.63033 -338.63033 0.10314101 0.065577201 0.16875899 0.075086827 -338.63033 0 82100 -338.63033 -338.63033 0.0030171116 0.0087973558 0.0056460141 -0.0053920351 -338.63033 0 82120 -338.63033 -338.63033 0.004341995 0.0050355963 0.010383721 -0.0023933325 -338.63033 0 Loop time of 22.8188 on 1 procs for 592 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 = -338.624299399 -338.630325649 -338.630325649 Force two-norm initial, final = 1.16196 1.41822e-05 Force max component initial, final = 1.07301 1.23363e-05 Final line search alpha, max atom move = 1 1.23363e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.115 | 20.115 | 20.115 | 0.0 | 88.15 Neigh | 1.0884 | 1.0884 | 1.0884 | 0.0 | 4.77 Comm | 0.53005 | 0.53005 | 0.53005 | 0.0 | 2.32 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.10 Other | | 1.063 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 82120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82120 -338.75901 -338.75901 -160.71627 125.74594 222.00446 -829.89921 -338.75901 0 82200 -338.76416 -338.76416 -34.502825 -31.132864 -41.232785 -31.142827 -338.76416 0 82300 -338.76425 -338.76425 4.0326106 -1.6465036 8.7028057 5.0415297 -338.76425 0 82400 -338.76426 -338.76426 0.61701249 0.24501763 0.82651271 0.77950711 -338.76426 0 82500 -338.76426 -338.76426 -0.019571079 -0.19837425 0.30926199 -0.16960098 -338.76426 0 82600 -338.76426 -338.76426 0.59751699 0.59903571 0.65019812 0.54331713 -338.76426 0 82700 -338.76426 -338.76426 0.28492449 0.18019489 0.10703797 0.56754062 -338.76426 0 82800 -338.76426 -338.76426 0.068134786 0.069254308 0.16235517 -0.027205119 -338.76426 0 82900 -338.76426 -338.76426 0.0020441542 -0.0022502698 -0.0012947257 0.0096774581 -338.76426 0 83000 -338.76426 -338.76426 0.0016116686 1.975033e-05 0.0060987975 -0.0012835421 -338.76426 0 83100 -338.76426 -338.76426 -0.00016969992 -0.00018267144 -0.00010022272 -0.0002262056 -338.76426 0 83200 -338.76426 -338.76426 -8.7283307e-08 -2.8119354e-07 -9.2962571e-07 9.4896932e-07 -338.76426 0 83298 -338.76426 -338.76426 -9.4760128e-09 2.82066e-09 1.1655649e-08 -4.2904347e-08 -338.76426 0 Loop time of 43.9734 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.759012574 -338.764261033 -338.764261033 Force two-norm initial, final = 1.0712 5.62595e-11 Force max component initial, final = 0.985997 5.09881e-11 Final line search alpha, max atom move = 1 5.09881e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.02 | 40.02 | 40.02 | 0.0 | 91.01 Neigh | 1.3159 | 1.3159 | 1.3159 | 0.0 | 2.99 Comm | 0.81279 | 0.81279 | 0.81279 | 0.0 | 1.85 Output | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.00 Modify | 0.0032184 | 0.0032184 | 0.0032184 | 0.0 | 0.01 Other | | 1.821 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83298 -338.8771 -338.8771 -139.65753 34.082216 262.55651 -715.61131 -338.8771 0 83300 -338.87743 -338.87743 -159.97641 -189.26218 -245.57076 -45.096296 -338.87743 0 83400 -338.88105 -338.88105 36.48982 60.422854 5.0881575 43.958447 -338.88105 0 83500 -338.88112 -338.88112 0.1234191 -0.066677688 1.1051215 -0.66818651 -338.88112 0 83600 -338.88112 -338.88112 -0.44931401 -1.0973891 0.24549095 -0.49604392 -338.88112 0 83700 -338.88112 -338.88112 -0.20239587 -0.13956526 -0.33404049 -0.13358185 -338.88112 0 83800 -338.88112 -338.88112 -0.092958046 -0.17233626 0.022143238 -0.12868111 -338.88112 0 83900 -338.88112 -338.88112 0.0099588182 -0.082171141 0.1010622 0.010985393 -338.88112 0 84000 -338.88112 -338.88112 -0.02238112 -0.022413854 -0.020721421 -0.024008083 -338.88112 0 84083 -338.88112 -338.88112 0.0009997289 0.0023640746 0.002096605 -0.001461493 -338.88112 0 Loop time of 29.7302 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.877095219 -338.881120127 -338.881120127 Force two-norm initial, final = 0.940638 4.28095e-06 Force max component initial, final = 0.85 2.80724e-06 Final line search alpha, max atom move = 1 2.80724e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.516 | 26.516 | 26.516 | 0.0 | 89.19 Neigh | 1.2591 | 1.2591 | 1.2591 | 0.0 | 4.24 Comm | 0.69974 | 0.69974 | 0.69974 | 0.0 | 2.35 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.06 Other | | 1.236 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 84083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84083 -338.97184 -338.97184 -111.15286 -69.185119 302.23998 -566.51343 -338.97184 0 84100 -338.97385 -338.97385 -18.721135 53.785006 91.873336 -201.82175 -338.97385 0 84200 -338.97444 -338.97444 1.1119112 -11.410215 6.9088752 7.8370732 -338.97444 0 84300 -338.97445 -338.97445 2.0777838 -0.24793462 2.5566695 3.9246165 -338.97445 0 84400 -338.97445 -338.97445 -0.94277321 -1.0518721 0.30896278 -2.0854103 -338.97445 0 84500 -338.97445 -338.97445 -0.67612369 -0.84667013 -0.68888646 -0.49281448 -338.97445 0 84600 -338.97445 -338.97445 0.081446866 -0.34646593 0.28440824 0.30639828 -338.97445 0 84700 -338.97445 -338.97445 -0.088257044 -0.081524277 -0.048783041 -0.13446381 -338.97445 0 84800 -338.97445 -338.97445 -0.0097349595 -0.0072015292 0.021806172 -0.043809521 -338.97445 0 84824 -338.97445 -338.97445 -0.0065386774 0.0067009685 -0.0080047758 -0.018312225 -338.97445 0 Loop time of 27.8675 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 = -338.971840091 -338.974454568 -338.974454568 Force two-norm initial, final = 0.792979 4.19008e-05 Force max component initial, final = 0.672762 2.17513e-05 Final line search alpha, max atom move = 1 2.17513e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.971 | 24.971 | 24.971 | 0.0 | 89.61 Neigh | 1.1125 | 1.1125 | 1.1125 | 0.0 | 3.99 Comm | 0.49292 | 0.49292 | 0.49292 | 0.0 | 1.77 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.08 Other | | 1.268 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 84824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84824 -339.0385 -339.0385 -78.938356 -178.63333 337.27081 -395.45255 -339.0385 0 84900 -339.03983 -339.03983 -1.6471501 -0.18049304 -5.113028 0.35207082 -339.03983 0 85000 -339.03986 -339.03986 -1.4158097 -1.1155958 1.0010307 -4.1328641 -339.03986 0 85100 -339.03986 -339.03986 -0.22160061 -0.49545436 0.11008824 -0.27943572 -339.03986 0 85200 -339.03986 -339.03986 -0.082483066 0.41411236 -0.34446903 -0.31709254 -339.03986 0 85300 -339.03986 -339.03986 -0.013644107 -0.04322912 0.0047368341 -0.0024400338 -339.03986 0 85338 -339.03986 -339.03986 -0.030481121 -0.036630973 -0.01753255 -0.037279841 -339.03986 0 Loop time of 19.2281 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 = -339.038499253 -339.039864276 -339.039864276 Force two-norm initial, final = 0.667887 7.04633e-05 Force max component initial, final = 0.469543 4.42722e-05 Final line search alpha, max atom move = 1 4.42722e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.262 | 17.262 | 17.262 | 0.0 | 89.77 Neigh | 0.6661 | 0.6661 | 0.6661 | 0.0 | 3.46 Comm | 0.33342 | 0.33342 | 0.33342 | 0.0 | 1.73 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.9654 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85338 -339.07548 -339.07548 -44.409128 -275.81392 360.71458 -218.12804 -339.07548 0 85400 -339.07599 -339.07599 -3.3768216 3.3007099 -3.6129103 -9.8182644 -339.07599 0 85500 -339.07601 -339.07601 0.16283856 -0.89355635 0.44213015 0.93994188 -339.07601 0 85600 -339.07601 -339.07601 0.57730069 0.38575015 1.4339315 -0.087779572 -339.07601 0 85700 -339.07601 -339.07601 0.24557079 0.27561116 0.036085525 0.42501568 -339.07601 0 85800 -339.07601 -339.07601 0.084283173 0.13241578 0.089392657 0.031041086 -339.07601 0 85900 -339.07601 -339.07601 -0.076271413 -0.024506038 -0.088413495 -0.1158947 -339.07601 0 86000 -339.07601 -339.07601 0.041170643 0.02456108 0.087097871 0.011852977 -339.07601 0 86100 -339.07601 -339.07601 0.0016946604 0.0010854739 -0.003210315 0.0072088224 -339.07601 0 86200 -339.07601 -339.07601 -0.0017866566 -0.0020912397 0.001001955 -0.0042706852 -339.07601 0 86300 -339.07601 -339.07601 0.00011033137 0.00014603974 0.00020966373 -2.4709369e-05 -339.07601 0 86400 -339.07601 -339.07601 -4.3784728e-07 -3.8262362e-07 -3.8777124e-07 -5.4314697e-07 -339.07601 0 86460 -339.07601 -339.07601 2.4707493e-09 -3.0950617e-09 1.3909e-08 -3.4016906e-09 -339.07601 0 Loop time of 41.1194 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.075483396 -339.07601057 -339.07601057 Force two-norm initial, final = 0.603433 2.55846e-11 Force max component initial, final = 0.428256 1.65065e-11 Final line search alpha, max atom move = 1 1.65065e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.231 | 38.231 | 38.231 | 0.0 | 92.98 Neigh | 0.55323 | 0.55323 | 0.55323 | 0.0 | 1.35 Comm | 0.64268 | 0.64268 | 0.64268 | 0.0 | 1.56 Output | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.00 Modify | 0.0028358 | 0.0028358 | 0.0028358 | 0.0 | 0.01 Other | | 1.689 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86460 -339.08467 -339.08467 -11.712123 -353.57366 372.61821 -54.180926 -339.08467 0 86500 -339.08487 -339.08487 -0.57015093 2.2106096 -0.60328511 -3.3177773 -339.08487 0 86600 -339.08487 -339.08487 0.93230295 -0.47848942 2.9511621 0.32423618 -339.08487 0 86700 -339.08487 -339.08487 0.027269937 0.40082873 -0.3593609 0.040341973 -339.08487 0 86800 -339.08487 -339.08487 -0.023093635 0.021984721 -0.099752607 0.0084869802 -339.08487 0 86900 -339.08487 -339.08487 -0.0088955488 -0.023677442 -0.0042660479 0.0012568436 -339.08487 0 86924 -339.08487 -339.08487 -0.024873276 -0.032144107 -0.0058815771 -0.036594145 -339.08487 0 Loop time of 16.8025 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.084666727 -339.084868793 -339.084868793 Force two-norm initial, final = 0.613695 7.2636e-05 Force max component initial, final = 0.442362 4.34453e-05 Final line search alpha, max atom move = 1 4.34453e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.686 | 15.686 | 15.686 | 0.0 | 93.35 Neigh | 0.079587 | 0.079587 | 0.079587 | 0.0 | 0.47 Comm | 0.31274 | 0.31274 | 0.31274 | 0.0 | 1.86 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.7229 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76862 ave 76862 max 76862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76862 Ave neighs/atom = 662.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86924 -339.07262 -339.07262 15.180573 -1.7046143 -27.106503 74.352837 -339.07262 0 87000 -339.07267 -339.07267 0.38327693 -0.47870368 -0.040894542 1.669429 -339.07267 0 87100 -339.07267 -339.07267 -0.095013857 0.045301273 -1.1661753 0.83583241 -339.07267 0 87200 -339.07267 -339.07267 -0.25593309 -0.040207262 -0.14945189 -0.57814012 -339.07267 0 87300 -339.07267 -339.07267 0.024460686 -0.13278372 0.1412455 0.064920274 -339.07267 0 87400 -339.07267 -339.07267 -0.0075656273 -0.0098792189 0.0014661051 -0.014283768 -339.07267 0 87500 -339.07267 -339.07267 0.00039225843 0.0024332802 0.00098918801 -0.0022456929 -339.07267 0 87600 -339.07267 -339.07267 0.00021809523 0.00020432173 0.00028755237 0.00016241158 -339.07267 0 87667 -339.07267 -339.07267 -9.4862028e-06 -2.553191e-05 -2.4844867e-05 2.1918169e-05 -339.07267 0 Loop time of 26.7987 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.072620821 -339.072666323 -339.072666323 Force two-norm initial, final = 0.0977434 9.3461e-08 Force max component initial, final = 0.0882695 3.03114e-08 Final line search alpha, max atom move = 1 3.03114e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.106 | 25.106 | 25.106 | 0.0 | 93.68 Neigh | 0.088378 | 0.088378 | 0.088378 | 0.0 | 0.33 Comm | 0.41613 | 0.41613 | 0.41613 | 0.0 | 1.55 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.08 Other | | 1.166 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 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 : 87667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87667 -339.05615 -339.05615 20.580205 -400.7568 361.52368 100.97373 -339.05615 0 87700 -339.0564 -339.0564 1.7672637 -8.6114246 9.402489 4.5107266 -339.0564 0 87800 -339.05641 -339.05641 1.2277004 2.6062709 -0.88066423 1.9574946 -339.05641 0 87900 -339.05641 -339.05641 -0.1031755 0.15799025 -0.18597361 -0.28154316 -339.05641 0 88000 -339.05641 -339.05641 -0.10443428 -0.045333855 -0.1594923 -0.1084767 -339.05641 0 88041 -339.05641 -339.05641 -0.0008210495 6.5269922e-06 -0.0014172037 -0.0010524718 -339.05641 0 Loop time of 13.6302 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.056147566 -339.056409151 -339.056409151 Force two-norm initial, final = 0.652998 1.63939e-05 Force max component initial, final = 0.475776 3.28274e-06 Final line search alpha, max atom move = 1 3.28274e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.643 | 12.643 | 12.643 | 0.0 | 92.76 Neigh | 0.19326 | 0.19326 | 0.19326 | 0.0 | 1.42 Comm | 0.2178 | 0.2178 | 0.2178 | 0.0 | 1.60 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.575 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88041 -339.02394 -339.02394 39.96285 -420.47057 342.67549 197.68363 -339.02394 0 88100 -339.02441 -339.02441 5.5659634 6.4439594 -3.9827432 14.236674 -339.02441 0 88200 -339.02442 -339.02442 -1.6052352 -0.57332171 -3.450132 -0.79225197 -339.02442 0 88300 -339.02442 -339.02442 -0.40208944 -0.50259793 -0.11453664 -0.58913376 -339.02442 0 88400 -339.02442 -339.02442 -0.025006441 -0.020017997 -0.021391505 -0.03360982 -339.02442 0 88500 -339.02442 -339.02442 0.00097540695 -0.013981167 -0.0066417947 0.023549182 -339.02442 0 88573 -339.02442 -339.02442 -0.0074011068 -0.0033806083 -0.0058557639 -0.012966948 -339.02442 0 Loop time of 19.5491 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.023941866 -339.02442086 -339.02442086 Force two-norm initial, final = 0.689124 1.82016e-05 Force max component initial, final = 0.499194 1.53935e-05 Final line search alpha, max atom move = 1 1.53935e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 91.90 Neigh | 0.35318 | 0.35318 | 0.35318 | 0.0 | 1.81 Comm | 0.2992 | 0.2992 | 0.2992 | 0.0 | 1.53 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.042043 | 0.042043 | 0.042043 | 0.0 | 0.22 Other | | 0.8896 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88573 -338.9831 -338.9831 48.696964 -409.48456 307.88742 247.68803 -338.9831 0 88600 -338.98367 -338.98367 -1.2589686 -8.6202299 1.8747314 2.9685926 -338.98367 0 88700 -338.98373 -338.98373 1.0377534 -3.2886346 3.7778423 2.6240524 -338.98373 0 88800 -338.98373 -338.98373 0.1696809 0.36366974 -0.076224392 0.22159736 -338.98373 0 88900 -338.98373 -338.98373 0.058858574 0.39353255 -0.2182846 0.0013277723 -338.98373 0 89000 -338.98373 -338.98373 0.010923687 -0.013706239 0.027448443 0.019028858 -338.98373 0 89100 -338.98373 -338.98373 -0.0018392724 -0.0030248418 -0.0034147724 0.00092179696 -338.98373 0 89200 -338.98373 -338.98373 -0.0079657615 -0.01172843 -0.0089092822 -0.0032595722 -338.98373 0 89300 -338.98373 -338.98373 -1.3215247e-07 -0.00012948314 0.00012489165 4.1950319e-06 -338.98373 0 89400 -338.98373 -338.98373 -1.9093152e-08 -6.6198817e-08 2.1453323e-08 -1.253396e-08 -338.98373 0 89477 -338.98373 -338.98373 2.453801e-08 -1.6869983e-09 5.1689176e-08 2.3611852e-08 -338.98373 0 Loop time of 33.1382 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.983098049 -338.983728967 -338.983728967 Force two-norm initial, final = 0.681628 6.79286e-11 Force max component initial, final = 0.486177 6.13563e-11 Final line search alpha, max atom move = 1 6.13563e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.496 | 30.496 | 30.496 | 0.0 | 92.03 Neigh | 0.54919 | 0.54919 | 0.54919 | 0.0 | 1.66 Comm | 0.57456 | 0.57456 | 0.57456 | 0.0 | 1.73 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.018596 | 0.018596 | 0.018596 | 0.0 | 0.06 Other | | 1.499 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89477 -338.94031 -338.94031 52.085023 -371.24738 264.63003 262.87242 -338.94031 0 89500 -338.9409 -338.9409 1.8354724 7.2260514 3.0729131 -4.7925473 -338.9409 0 89600 -338.94095 -338.94095 1.2031433 0.70593536 1.1578618 1.7456328 -338.94095 0 89700 -338.94095 -338.94095 1.9202123 1.8124918 1.83484 2.1133052 -338.94095 0 89800 -338.94095 -338.94095 0.061952305 -0.57423976 0.06887853 0.69121815 -338.94095 0 89900 -338.94095 -338.94095 0.097647178 0.1282107 0.31754909 -0.15281826 -338.94095 0 90000 -338.94095 -338.94095 0.013543548 -0.053167468 0.048873261 0.044924849 -338.94095 0 90100 -338.94095 -338.94095 -0.017992866 -0.025852415 -0.0038652606 -0.024260922 -338.94095 0 90200 -338.94095 -338.94095 0.00078433518 0.01684623 0.0064290194 -0.020922244 -338.94095 0 90262 -338.94095 -338.94095 0.002017614 0.0017328 0.0019413229 0.0023787191 -338.94095 0 Loop time of 28.7783 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94031004 -338.940954938 -338.940954938 Force two-norm initial, final = 0.632005 4.23548e-06 Force max component initial, final = 0.440809 2.82416e-06 Final line search alpha, max atom move = 1 2.82416e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.356 | 26.356 | 26.356 | 0.0 | 91.58 Neigh | 0.58798 | 0.58798 | 0.58798 | 0.0 | 2.04 Comm | 0.49116 | 0.49116 | 0.49116 | 0.0 | 1.71 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 1.341 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90262 -338.90123 -338.90123 49.681648 -309.05237 213.39535 244.70196 -338.90123 0 90300 -338.90173 -338.90173 31.063054 50.560016 -4.4084221 47.037569 -338.90173 0 90400 -338.90175 -338.90175 -2.8106525 -5.4669007 -4.4164836 1.451427 -338.90175 0 90500 -338.90175 -338.90175 -0.88792127 -0.24049592 -0.31642486 -2.106843 -338.90175 0 90600 -338.90175 -338.90175 0.68629265 0.58443488 0.56746154 0.90698154 -338.90175 0 90700 -338.90175 -338.90175 0.17868764 -0.27384078 -0.078285166 0.88818886 -338.90175 0 90800 -338.90175 -338.90175 -0.011090883 -0.092694058 0.018571221 0.04085019 -338.90175 0 90900 -338.90175 -338.90175 0.091712852 0.1124752 0.096718163 0.065945199 -338.90175 0 91000 -338.90175 -338.90175 -0.016000342 -0.010544246 -0.044260121 0.0068033418 -338.90175 0 91100 -338.90175 -338.90175 -0.0030659711 -0.0054795716 -0.0078394865 0.0041211447 -338.90175 0 91200 -338.90175 -338.90175 -0.0010880179 0.0038863083 -0.0023987754 -0.0047515865 -338.90175 0 91238 -338.90175 -338.90175 -0.0024578024 0.00045132446 -1.4346982e-05 -0.0078103847 -338.90175 0 Loop time of 35.8126 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901232817 -338.901753012 -338.901753012 Force two-norm initial, final = 0.539303 1.05153e-05 Force max component initial, final = 0.36699 9.27381e-06 Final line search alpha, max atom move = 1 9.27381e-06 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.688 | 32.688 | 32.688 | 0.0 | 91.27 Neigh | 0.58956 | 0.58956 | 0.58956 | 0.0 | 1.65 Comm | 0.84383 | 0.84383 | 0.84383 | 0.0 | 2.36 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.0025496 | 0.0025496 | 0.0025496 | 0.0 | 0.01 Other | | 1.688 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91238 -338.8702 -338.8702 40.16649 -231.18884 157.01371 194.6746 -338.8702 0 91300 -338.87052 -338.87052 -7.3531503 -18.399328 -2.2921573 -1.3679659 -338.87052 0 91400 -338.87052 -338.87052 -0.48992978 -1.6077312 -1.0933285 1.2312703 -338.87052 0 91500 -338.87052 -338.87052 -0.034457326 -0.041149072 -0.019703976 -0.042518928 -338.87052 0 91533 -338.87052 -338.87052 -0.0019994916 0.011683225 -0.0011716848 -0.016510014 -338.87052 0 Loop time of 11.0095 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870197274 -338.870520348 -338.870520348 Force two-norm initial, final = 0.41032 2.58209e-05 Force max component initial, final = 0.274548 1.96052e-05 Final line search alpha, max atom move = 1 1.96052e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8932 | 9.8932 | 9.8932 | 0.0 | 89.86 Neigh | 0.34658 | 0.34658 | 0.34658 | 0.0 | 3.15 Comm | 0.29711 | 0.29711 | 0.29711 | 0.0 | 2.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.01 Other | | 0.4717 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 91533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91533 -338.85024 -338.85024 25.376278 -144.06764 93.824963 126.37151 -338.85024 0 91600 -338.85037 -338.85037 0.42183286 0.45323352 2.0414355 -1.2291704 -338.85037 0 91700 -338.85037 -338.85037 0.51949942 1.0542051 0.23324342 0.27104976 -338.85037 0 91800 -338.85037 -338.85037 -0.29605175 -0.60591486 -0.22018212 -0.06205828 -338.85037 0 91900 -338.85037 -338.85037 0.11490786 0.10759388 0.20519758 0.031932117 -338.85037 0 92000 -338.85037 -338.85037 -0.050412528 -0.048297897 -0.07113418 -0.031805506 -338.85037 0 92100 -338.85037 -338.85037 -0.011597051 -0.01297773 0.0031586743 -0.024972098 -338.85037 0 92200 -338.85037 -338.85037 -0.0018269182 0.011637911 0.00026945689 -0.017388122 -338.85037 0 92300 -338.85037 -338.85037 0.00070489824 -0.0010341612 0.0024324854 0.00071637048 -338.85037 0 92400 -338.85037 -338.85037 -5.7479304e-08 4.8345875e-07 7.57125e-07 -1.4130217e-06 -338.85037 0 92500 -338.85037 -338.85037 5.3752339e-08 2.9834128e-08 2.6348038e-08 1.0507485e-07 -338.85037 0 92558 -338.85037 -338.85037 -3.1460923e-08 -2.5815469e-08 3.6478591e-09 -7.2215158e-08 -338.85037 0 Loop time of 37.2036 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.850237893 -338.850372685 -338.850372685 Force two-norm initial, final = 0.257333 9.23572e-11 Force max component initial, final = 0.171097 8.57603e-11 Final line search alpha, max atom move = 1 8.57603e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.526 | 34.526 | 34.526 | 0.0 | 92.80 Neigh | 0.2745 | 0.2745 | 0.2745 | 0.0 | 0.74 Comm | 0.66063 | 0.66063 | 0.66063 | 0.0 | 1.78 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0026917 | 0.0026917 | 0.0026917 | 0.0 | 0.01 Other | | 1.74 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92558 -338.84314 -338.84314 8.6353973 -51.314516 32.696811 44.523897 -338.84314 0 92600 -338.84316 -338.84316 -0.60664876 2.8818247 -0.8096817 -3.8920893 -338.84316 0 92700 -338.84316 -338.84316 -0.26213638 -0.54408391 -1.0738237 0.83149847 -338.84316 0 92800 -338.84316 -338.84316 -0.30108393 0.035570352 -0.34181332 -0.59700883 -338.84316 0 92900 -338.84316 -338.84316 0.0046033488 0.030473785 0.0040686456 -0.020732384 -338.84316 0 93000 -338.84316 -338.84316 -4.1508021e-05 -6.8159118e-05 7.1617587e-05 -0.00012798253 -338.84316 0 93100 -338.84316 -338.84316 2.0093584e-08 -5.9050603e-08 1.0564592e-08 1.0876676e-07 -338.84316 0 93166 -338.84316 -338.84316 -1.5902031e-08 -1.9057811e-08 -1.1884943e-08 -1.6763339e-08 -338.84316 0 Loop time of 22.0991 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.843141704 -338.84316228 -338.84316228 Force two-norm initial, final = 0.091266 3.44734e-11 Force max component initial, final = 0.0609441 2.26354e-11 Final line search alpha, max atom move = 1 2.26354e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 93.15 Neigh | 0.092729 | 0.092729 | 0.092729 | 0.0 | 0.42 Comm | 0.5002 | 0.5002 | 0.5002 | 0.0 | 2.26 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.01 Other | | 0.9197 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93166 -338.84952 -338.84952 -8.057837 45.740973 -30.772857 -39.141627 -338.84952 0 93200 -338.84953 -338.84953 -2.3078221 1.9826919 -1.5922066 -7.3139515 -338.84953 0 93300 -338.84953 -338.84953 0.042427383 1.15347 -0.1566234 -0.86956442 -338.84953 0 93400 -338.84953 -338.84953 0.16256543 -0.26214454 0.34169169 0.40814913 -338.84953 0 93500 -338.84953 -338.84953 0.077370628 -0.10781694 0.2001178 0.13981103 -338.84953 0 93600 -338.84953 -338.84953 0.046197355 0.10357701 -0.082850054 0.11786511 -338.84953 0 93632 -338.84953 -338.84953 -0.021568657 0.046423244 -0.066191039 -0.044938176 -338.84953 0 Loop time of 16.9612 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.849516914 -338.849534149 -338.849534149 Force two-norm initial, final = 0.0819422 0.000110805 Force max component initial, final = 0.0543253 7.86145e-05 Final line search alpha, max atom move = 1 7.86145e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 92.78 Neigh | 0.080203 | 0.080203 | 0.080203 | 0.0 | 0.47 Comm | 0.22342 | 0.22342 | 0.22342 | 0.0 | 1.32 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.01 Other | | 0.919 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93632 -338.8688 -338.8688 -24.58075 137.15065 -90.932508 -119.96039 -338.8688 0 93700 -338.86893 -338.86893 -3.3347668 2.8627129 -8.5202621 -4.3467513 -338.86893 0 93800 -338.86893 -338.86893 -0.21087189 -0.21663269 0.297348 -0.71333099 -338.86893 0 93900 -338.86893 -338.86893 0.5458604 0.44684749 0.82771016 0.36302355 -338.86893 0 94000 -338.86893 -338.86893 0.022247599 0.023207423 0.022212853 0.021322521 -338.86893 0 94100 -338.86893 -338.86893 0.017191093 0.0042578455 0.018655 0.028660433 -338.86893 0 94200 -338.86893 -338.86893 0.00079025363 0.00050880646 0.00080220047 0.001059754 -338.86893 0 94300 -338.86893 -338.86893 0.00027550545 0.0005154587 0.00014917604 0.0001618816 -338.86893 0 94400 -338.86893 -338.86893 2.2256078e-08 1.5430175e-08 6.0935987e-08 -9.5979285e-09 -338.86893 0 94500 -338.86893 -338.86893 6.8592308e-09 5.6857649e-09 4.8980768e-09 9.9938507e-09 -338.86893 0 94539 -338.86893 -338.86893 -7.7646728e-10 -2.5279298e-09 -5.0811382e-09 5.2796662e-09 -338.86893 0 Loop time of 33.2051 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.868804102 -338.868928639 -338.868928639 Force two-norm initial, final = 0.24564 1.28638e-11 Force max component initial, final = 0.162888 6.27069e-12 Final line search alpha, max atom move = 1 6.27069e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.692 | 30.692 | 30.692 | 0.0 | 92.43 Neigh | 0.39921 | 0.39921 | 0.39921 | 0.0 | 1.20 Comm | 0.65786 | 0.65786 | 0.65786 | 0.0 | 1.98 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 0.01 Other | | 1.453 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 94539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94539 -338.89927 -338.89927 -38.525302 223.52298 -152.17855 -186.92033 -338.89927 0 94600 -338.89957 -338.89957 -5.5304891 0.64518974 -3.2270349 -14.009622 -338.89957 0 94700 -338.89958 -338.89958 -0.23697986 0.12270883 -1.2408567 0.40720827 -338.89958 0 94800 -338.89958 -338.89958 -0.25268415 -0.86389378 0.14692273 -0.041081406 -338.89958 0 94900 -338.89958 -338.89958 0.88734523 1.163666 0.99685437 0.50151535 -338.89958 0 95000 -338.89958 -338.89958 0.023664334 -0.066723568 0.04614986 0.091566709 -338.89958 0 95100 -338.89958 -338.89958 0.04792834 0.033004294 0.036370967 0.074409759 -338.89958 0 95184 -338.89958 -338.89958 -0.0030502898 -0.026123512 -0.022206742 0.039179385 -338.89958 0 Loop time of 23.7372 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.899271171 -338.899577494 -338.899577494 Force two-norm initial, final = 0.396055 6.22975e-05 Force max component initial, final = 0.26546 4.65331e-05 Final line search alpha, max atom move = 1 4.65331e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 92.39 Neigh | 0.29801 | 0.29801 | 0.29801 | 0.0 | 1.26 Comm | 0.34773 | 0.34773 | 0.34773 | 0.0 | 1.46 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.09 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.01 Other | | 1.139 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95184 -338.93789 -338.93789 -50.517435 295.89721 -209.77363 -237.67589 -338.93789 0 95200 -338.93833 -338.93833 8.6557622 11.405255 14.681175 -0.11914357 -338.93833 0 95300 -338.93839 -338.93839 -3.1456133 -9.0921272 -4.5085182 4.1638055 -338.93839 0 95400 -338.9384 -338.9384 -0.16372218 0.028936569 -1.125097 0.60499393 -338.9384 0 95500 -338.9384 -338.9384 0.11950155 -0.1489239 0.35153976 0.15588878 -338.9384 0 95600 -338.9384 -338.9384 -0.17620505 -0.14088018 -0.21060799 -0.17712698 -338.9384 0 95700 -338.9384 -338.9384 -0.013691223 -0.0031115711 -0.0099423539 -0.028019745 -338.9384 0 95800 -338.9384 -338.9384 -0.0036422252 0.0069478042 -0.00509404 -0.01278044 -338.9384 0 95900 -338.9384 -338.9384 1.5307778e-05 -0.00015843915 0.00022484283 -2.0480351e-05 -338.9384 0 96000 -338.9384 -338.9384 -6.8172303e-09 -1.367689e-08 1.0168618e-07 -1.0846098e-07 -338.9384 0 96099 -338.9384 -338.9384 4.9116062e-09 5.2723649e-09 3.494228e-09 5.9682256e-09 -338.9384 0 Loop time of 33.7665 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.937894698 -338.938396265 -338.938396265 Force two-norm initial, final = 0.521782 2.00952e-11 Force max component initial, final = 0.351394 7.08816e-12 Final line search alpha, max atom move = 1 7.08816e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.078 | 31.078 | 31.078 | 0.0 | 92.04 Neigh | 0.47951 | 0.47951 | 0.47951 | 0.0 | 1.42 Comm | 0.66889 | 0.66889 | 0.66889 | 0.0 | 1.98 Output | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.06 Modify | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.07 Other | | 1.497 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96099 -338.9804 -338.9804 -52.25795 358.67946 -257.97532 -257.47799 -338.9804 0 96100 -338.98055 -338.98055 46.106726 63.01036 -13.507794 88.817611 -338.98055 0 96200 -338.98101 -338.98101 -3.1445019 -1.9170206 -3.313117 -4.2033682 -338.98101 0 96300 -338.98102 -338.98102 0.054719063 0.12168047 -0.076225714 0.11870243 -338.98102 0 96400 -338.98102 -338.98102 -0.15687706 -0.060740966 -0.23476759 -0.17512261 -338.98102 0 96500 -338.98102 -338.98102 0.0054364786 -0.0017448085 -0.003094527 0.021148771 -338.98102 0 96600 -338.98102 -338.98102 -0.010642895 -0.0055218853 -0.006839107 -0.019567694 -338.98102 0 96700 -338.98102 -338.98102 0.0023184995 0.0026382774 0.0031327196 0.0011845017 -338.98102 0 96736 -338.98102 -338.98102 0.00069447451 -0.0016564952 4.6530648e-05 0.0036933881 -338.98102 0 Loop time of 23.9698 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 = -338.980397953 -338.981024185 -338.981024185 Force two-norm initial, final = 0.614137 4.83462e-06 Force max component initial, final = 0.425921 4.38618e-06 Final line search alpha, max atom move = 1 4.38618e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 91.04 Neigh | 0.71003 | 0.71003 | 0.71003 | 0.0 | 2.96 Comm | 0.28645 | 0.28645 | 0.28645 | 0.0 | 1.20 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 1.148 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 96736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96736 -339.02122 -339.02122 -48.519178 398.79908 -300.73067 -243.62595 -339.02122 0 96800 -339.02181 -339.02181 5.7826407 9.7000393 0.69492968 6.952953 -339.02181 0 96900 -339.02183 -339.02183 1.2645978 -0.7285003 2.4407887 2.0815049 -339.02183 0 97000 -339.02184 -339.02184 0.3462505 1.2475575 -0.15572562 -0.0530804 -339.02184 0 97100 -339.02184 -339.02184 -0.035853408 -0.0075123544 -0.051404106 -0.048643763 -339.02184 0 97200 -339.02184 -339.02184 -0.00058675014 -0.00085215331 0.00035323509 -0.0012613322 -339.02184 0 97300 -339.02184 -339.02184 -9.4256649e-05 0.00020771601 -0.00027966421 -0.00021082174 -339.02184 0 97400 -339.02184 -339.02184 -2.892818e-06 -1.8494839e-05 2.6961735e-05 -1.714535e-05 -339.02184 0 97402 -339.02184 -339.02184 -1.0031558e-06 -8.7623209e-07 -1.9266057e-06 -2.0662977e-07 -339.02184 0 Loop time of 25.0476 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.021216365 -339.02183517 -339.02183517 Force two-norm initial, final = 0.665687 5.77352e-09 Force max component initial, final = 0.473522 2.28811e-09 Final line search alpha, max atom move = 1 2.28811e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.03 | 23.03 | 23.03 | 0.0 | 91.94 Neigh | 0.62005 | 0.62005 | 0.62005 | 0.0 | 2.48 Comm | 0.27765 | 0.27765 | 0.27765 | 0.0 | 1.11 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.01 Other | | 1.118 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97402 -339.05377 -339.05377 -40.601189 411.32642 -336.34869 -196.7813 -339.05377 0 97500 -339.05424 -339.05424 2.1871511 -2.2062007 5.5068226 3.2608316 -339.05424 0 97600 -339.05424 -339.05424 1.9503691 0.25111906 2.0258235 3.5741647 -339.05424 0 97700 -339.05424 -339.05424 2.5992654 1.6965175 4.3364924 1.7647861 -339.05424 0 97800 -339.05424 -339.05424 -0.20051807 -0.40318125 -0.21719165 0.018818697 -339.05424 0 97900 -339.05424 -339.05424 -0.11683051 -0.11893126 -0.098414071 -0.13314619 -339.05424 0 98000 -339.05424 -339.05424 -0.1448028 -0.16130225 -0.16856243 -0.10454373 -339.05424 0 98100 -339.05424 -339.05424 -0.012081101 -0.045035414 -0.033262829 0.042054938 -339.05424 0 98200 -339.05424 -339.05424 -0.01749205 -0.021659093 -0.014899243 -0.015917812 -339.05424 0 98289 -339.05424 -339.05424 2.197901e-05 3.2609272e-06 2.7500198e-05 3.5175906e-05 -339.05424 0 Loop time of 32.7801 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.053767061 -339.054242531 -339.054242531 Force two-norm initial, final = 0.676396 8.1914e-08 Force max component initial, final = 0.488363 4.1767e-08 Final line search alpha, max atom move = 1 4.1767e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.436 | 30.436 | 30.436 | 0.0 | 92.85 Neigh | 0.40288 | 0.40288 | 0.40288 | 0.0 | 1.23 Comm | 0.45177 | 0.45177 | 0.45177 | 0.0 | 1.38 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.01 Other | | 1.487 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 98289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98289 -339.07094 -339.07094 -20.487912 398.65892 -358.17125 -101.9514 -339.07094 0 98300 -339.07118 -339.07118 2.8517277 5.4999645 -1.034486 4.0897047 -339.07118 0 98400 -339.0712 -339.0712 -0.4189059 -0.63031243 -0.59637034 -0.030034942 -339.0712 0 98500 -339.0712 -339.0712 -0.0064839581 0.030358359 0.071009287 -0.12081952 -339.0712 0 98600 -339.0712 -339.0712 -0.0087917133 -0.013466816 -0.0099184859 -0.002989838 -339.0712 0 98700 -339.0712 -339.0712 1.7447568e-05 3.8625127e-05 4.122176e-05 -2.7504184e-05 -339.0712 0 98800 -339.0712 -339.0712 2.1162841e-07 1.0095093e-07 3.360441e-07 1.978902e-07 -339.0712 0 98900 -339.0712 -339.0712 -1.3189924e-08 -7.5338711e-08 2.8153429e-08 7.6155101e-09 -339.0712 0 98957 -339.0712 -339.0712 -2.4948214e-10 1.463947e-09 1.7169486e-09 -3.9293421e-09 -339.0712 0 Loop time of 24.6081 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.070938445 -339.07120357 -339.07120357 Force two-norm initial, final = 0.648818 7.73945e-12 Force max component initial, final = 0.473297 4.66519e-12 Final line search alpha, max atom move = 1 4.66519e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.753 | 22.753 | 22.753 | 0.0 | 92.46 Neigh | 0.28201 | 0.28201 | 0.28201 | 0.0 | 1.15 Comm | 0.49588 | 0.49588 | 0.49588 | 0.0 | 2.02 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.09 Other | | 1.054 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98957 -339.06599 -339.06599 6.7483683 355.94944 -366.74557 31.041233 -339.06599 0 99000 -339.06617 -339.06617 1.4844668 0.78908528 3.5442646 0.12005039 -339.06617 0 99100 -339.06617 -339.06617 0.5490277 -0.60862573 1.619409 0.63629989 -339.06617 0 99200 -339.06617 -339.06617 1.233534 1.0400642 1.1895818 1.470956 -339.06617 0 99300 -339.06617 -339.06617 -0.0028825904 -0.063694332 0.12300675 -0.067960191 -339.06617 0 99400 -339.06617 -339.06617 -0.044301897 -0.010053013 -0.069796812 -0.053055866 -339.06617 0 99500 -339.06617 -339.06617 -0.012578227 -0.014784182 -0.0013202376 -0.021630262 -339.06617 0 99600 -339.06617 -339.06617 9.0177388e-05 7.5179397e-05 0.00022262673 -2.7273961e-05 -339.06617 0 99700 -339.06617 -339.06617 1.7619283e-07 -2.4465006e-06 3.2813206e-06 -3.0624148e-07 -339.06617 0 99800 -339.06617 -339.06617 -2.6671807e-10 1.6093618e-08 -5.6385349e-09 -1.1255237e-08 -339.06617 0 99887 -339.06617 -339.06617 3.8187756e-09 5.3760316e-09 1.3336245e-08 -7.2559498e-09 -339.06617 0 Loop time of 34.0555 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.065986488 -339.066173733 -339.066173733 Force two-norm initial, final = 0.608168 2.38266e-11 Force max component initial, final = 0.435397 1.58388e-11 Final line search alpha, max atom move = 1 1.58388e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.494 | 31.494 | 31.494 | 0.0 | 92.48 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.30 Comm | 0.71029 | 0.71029 | 0.71029 | 0.0 | 2.09 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.01 Other | | 1.747 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99887 -339.03373 -339.03373 40.372426 284.38245 -360.81264 197.54748 -339.03373 0 99900 -339.03412 -339.03412 -2.2100625 -13.286516 -2.6449315 9.3012602 -339.03412 0 100000 -339.03418 -339.03418 0.50320108 -3.5569034 1.2725336 3.793973 -339.03418 0 100100 -339.03418 -339.03418 -0.28823104 -0.31277702 -1.5979185 1.0460025 -339.03418 0 100200 -339.03418 -339.03418 0.054897375 0.45928762 0.44621791 -0.7408134 -339.03418 0 100300 -339.03418 -339.03418 -0.37295175 -0.37480067 -0.21635896 -0.52769563 -339.03418 0 100400 -339.03418 -339.03418 -0.0060886744 -0.014459294 -0.019238257 0.015431528 -339.03418 0 100500 -339.03418 -339.03418 -0.025204773 -0.01765705 -0.015311256 -0.042646013 -339.03418 0 100600 -339.03418 -339.03418 -6.0503116e-06 0.00026932854 0.00028044981 -0.00056792928 -339.03418 0 100700 -339.03418 -339.03418 -1.2258382e-09 1.5924422e-08 1.7010507e-08 -3.6612443e-08 -339.03418 0 100800 -339.03418 -339.03418 -1.233925e-08 -2.76769e-08 2.7265841e-09 -1.2067435e-08 -339.03418 0 100808 -339.03418 -339.03418 -1.076024e-08 -1.3581432e-08 5.0278079e-10 -1.920207e-08 -339.03418 0 Loop time of 34.0849 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.033734882 -339.034182927 -339.034182927 Force two-norm initial, final = 0.598203 2.85147e-11 Force max component initial, final = 0.428351 2.27946e-11 Final line search alpha, max atom move = 1 2.27946e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.2 | 31.2 | 31.2 | 0.0 | 91.54 Neigh | 0.41556 | 0.41556 | 0.41556 | 0.0 | 1.22 Comm | 0.5738 | 0.5738 | 0.5738 | 0.0 | 1.68 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.00 Modify | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.07 Other | | 1.872 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100808 -338.97177 -338.97177 77.113425 190.05841 -341.23336 382.51523 -338.97177 0 100900 -338.97299 -338.97299 15.268672 2.447242 13.628735 29.730039 -338.97299 0 101000 -338.97301 -338.97301 -0.55049824 0.31703322 -0.76894524 -1.1995827 -338.97301 0 101100 -338.97301 -338.97301 -0.10660616 -0.9008302 -0.1319408 0.71295251 -338.97301 0 101200 -338.97301 -338.97301 0.2055311 0.24730239 0.26389809 0.10539283 -338.97301 0 101300 -338.97301 -338.97301 0.11606064 0.23384508 0.26137314 -0.14703632 -338.97301 0 101400 -338.97301 -338.97301 -0.0082103934 -0.057630678 -0.083546796 0.11654629 -338.97301 0 101500 -338.97301 -338.97301 0.13191887 0.048668783 0.053024381 0.29406343 -338.97301 0 101600 -338.97301 -338.97301 0.0031318892 0.0078714733 0.0667859 -0.065261705 -338.97301 0 101700 -338.97301 -338.97301 -0.030746793 -0.0064890227 -0.043147258 -0.042604099 -338.97301 0 101800 -338.97301 -338.97301 -0.00060528181 0.0088490825 -0.020916682 0.010251754 -338.97301 0 101900 -338.97301 -338.97301 -0.00066881958 0.0025132422 0.0075594826 -0.012079184 -338.97301 0 102000 -338.97301 -338.97301 -9.0058899e-07 -4.1760839e-06 -6.1276861e-06 7.602003e-06 -338.97301 0 102100 -338.97301 -338.97301 -2.2971499e-08 -2.7709285e-08 -6.221874e-09 -3.4983339e-08 -338.97301 0 102181 -338.97301 -338.97301 -6.7382483e-09 2.0126555e-08 -2.2145398e-09 -3.812676e-08 -338.97301 0 Loop time of 51.1272 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.971773221 -338.973014155 -338.973014155 Force two-norm initial, final = 0.663715 5.16631e-11 Force max component initial, final = 0.45414 4.52585e-11 Final line search alpha, max atom move = 1 4.52585e-11 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.084 | 47.084 | 47.084 | 0.0 | 92.09 Neigh | 0.82369 | 0.82369 | 0.82369 | 0.0 | 1.61 Comm | 0.79423 | 0.79423 | 0.79423 | 0.0 | 1.55 Output | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.00 Modify | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.01 Other | | 2.421 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 102181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102181 -338.88118 -338.88118 113.51866 81.335671 -310.55948 569.77978 -338.88118 0 102200 -338.88333 -338.88333 10.380631 30.084177 28.194748 -27.137032 -338.88333 0 102300 -338.88367 -338.88367 -1.0256321 -2.8445433 5.478298 -5.7106512 -338.88367 0 102400 -338.88368 -338.88368 1.6138508 2.4155859 0.97866018 1.4473062 -338.88368 0 102500 -338.88368 -338.88368 -0.13120534 -1.5480593 -1.0421901 2.1966334 -338.88368 0 102600 -338.88368 -338.88368 -0.32401763 -0.12187288 -0.30778184 -0.54239817 -338.88368 0 102700 -338.88368 -338.88368 0.047657967 0.026202351 0.19560133 -0.078829782 -338.88368 0 102800 -338.88368 -338.88368 -0.034225494 -0.057559813 -0.03708414 -0.0080325294 -338.88368 0 102900 -338.88368 -338.88368 0.0011695009 0.0030477106 0.0031723094 -0.0027115173 -338.88368 0 102986 -338.88368 -338.88368 -1.4121495e-08 -1.7764131e-06 1.7285693e-06 5.4793477e-09 -338.88368 0 Loop time of 30.7446 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.881176848 -338.883679627 -338.883679627 Force two-norm initial, final = 0.802839 3.11216e-09 Force max component initial, final = 0.676527 2.10946e-09 Final line search alpha, max atom move = 1 2.10946e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.101 | 28.101 | 28.101 | 0.0 | 91.40 Neigh | 1.085 | 1.085 | 1.085 | 0.0 | 3.53 Comm | 0.52223 | 0.52223 | 0.52223 | 0.0 | 1.70 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 0.01 Other | | 1.034 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102986 -338.76634 -338.76634 144.90178 -27.865102 -272.82257 735.39302 -338.76634 0 103000 -338.76963 -338.76963 -14.60914 -19.654752 -12.874706 -11.297961 -338.76963 0 103100 -338.77027 -338.77027 -5.9962399 -27.404395 -16.864925 26.2806 -338.77027 0 103200 -338.77032 -338.77032 5.1001 3.9741132 3.3662171 7.9599697 -338.77032 0 103300 -338.77033 -338.77033 -3.0823564 -2.6127233 -1.2360877 -5.3982581 -338.77033 0 103400 -338.77033 -338.77033 -0.30359521 -2.065943 -0.23880624 1.3939636 -338.77033 0 103500 -338.77033 -338.77033 -0.43310213 -1.1144957 -0.75616522 0.57135453 -338.77033 0 103600 -338.77033 -338.77033 -0.059985172 0.044602601 -0.20407478 -0.020483341 -338.77033 0 103700 -338.77033 -338.77033 0.00083726718 -0.003538132 0.0044298635 0.0016200701 -338.77033 0 103800 -338.77033 -338.77033 -7.9645653e-05 -9.5525199e-05 -0.00011893534 -2.4476424e-05 -338.77033 0 103900 -338.77033 -338.77033 1.8772965e-08 2.0595372e-08 2.2637547e-08 1.3085977e-08 -338.77033 0 103935 -338.77033 -338.77033 3.7989535e-09 2.5725503e-08 9.7077662e-08 -1.114063e-07 -338.77033 0 Loop time of 37.7669 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.766342281 -338.770327802 -338.770327802 Force two-norm initial, final = 0.96802 1.90212e-10 Force max component initial, final = 0.873303 1.32266e-10 Final line search alpha, max atom move = 1 1.32266e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.441 | 32.441 | 32.441 | 0.0 | 85.90 Neigh | 2.979 | 2.979 | 2.979 | 0.0 | 7.89 Comm | 0.62217 | 0.62217 | 0.62217 | 0.0 | 1.65 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.11 Other | | 1.681 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 250 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103935 -338.63394 -338.63394 168.95089 -128.59387 -231.81909 867.26562 -338.63394 0 104000 -338.63913 -338.63913 -7.3303994 24.016073 -23.304354 -22.702917 -338.63913 0 104100 -338.63928 -338.63928 -3.5866048 -5.15716 -8.9186856 3.3160312 -338.63928 0 104200 -338.63928 -338.63928 -0.7960199 2.0591921 -0.89485967 -3.5523921 -338.63928 0 104300 -338.63928 -338.63928 0.046608672 0.098358896 0.090787139 -0.049320018 -338.63928 0 104400 -338.63928 -338.63928 0.12817837 0.036632222 -0.014022927 0.36192583 -338.63928 0 104500 -338.63928 -338.63928 0.071151026 0.1426523 0.15789024 -0.087089462 -338.63928 0 104600 -338.63928 -338.63928 -0.028743943 -0.11603971 -0.089853883 0.11966177 -338.63928 0 104700 -338.63928 -338.63928 0.128696 0.061739708 0.0087608928 0.31558741 -338.63928 0 104800 -338.63928 -338.63928 0.045099458 0.075321309 0.023240273 0.036736792 -338.63928 0 104900 -338.63928 -338.63928 4.706482e-06 8.7280763e-05 3.8270871e-05 -0.00011143219 -338.63928 0 104980 -338.63928 -338.63928 0.00010423173 7.5845419e-05 0.00011542279 0.00012142697 -338.63928 0 Loop time of 39.6688 on 1 procs for 1045 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 = -338.633944218 -338.639278584 -338.639278584 Force two-norm initial, final = 1.11963 2.20087e-07 Force max component initial, final = 1.03012 1.4419e-07 Final line search alpha, max atom move = 1 1.4419e-07 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.976 | 35.976 | 35.976 | 0.0 | 90.69 Neigh | 1.1009 | 1.1009 | 1.1009 | 0.0 | 2.78 Comm | 0.86125 | 0.86125 | 0.86125 | 0.0 | 2.17 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.0028682 | 0.0028682 | 0.0028682 | 0.0 | 0.01 Other | | 1.727 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 104980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104980 -338.49166 -338.49166 184.86758 -210.09129 -191.02977 955.72379 -338.49166 0 105000 -338.49708 -338.49708 -72.352632 -21.327598 -120.9194 -74.810898 -338.49708 0 105100 -338.49786 -338.49786 -6.6625708 1.2160447 -13.823272 -7.3804856 -338.49786 0 105200 -338.49787 -338.49787 -1.2590187 -1.1989187 -1.5428608 -1.0352764 -338.49787 0 105300 -338.49787 -338.49787 0.17537264 0.083885857 -0.9373163 1.3795484 -338.49787 0 105400 -338.49787 -338.49787 0.27057026 0.037041341 0.53310854 0.24156092 -338.49787 0 105500 -338.49787 -338.49787 0.11552228 0.10820612 0.18949365 0.048867068 -338.49787 0 105600 -338.49787 -338.49787 0.043201547 0.081162985 -0.074855141 0.1232968 -338.49787 0 105700 -338.49787 -338.49787 -0.11738428 -0.11963701 0.037947954 -0.27046379 -338.49787 0 105706 -338.49787 -338.49787 -0.0015320637 -0.012362854 0.003861628 0.0039050344 -338.49787 0 Loop time of 29.1614 on 1 procs for 726 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 = -338.491655324 -338.497871486 -338.497871486 Force two-norm initial, final = 1.23035 2.71672e-05 Force max component initial, final = 1.13547 1.46953e-05 Final line search alpha, max atom move = 1 1.46953e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.275 | 26.275 | 26.275 | 0.0 | 90.10 Neigh | 0.97834 | 0.97834 | 0.97834 | 0.0 | 3.35 Comm | 0.48232 | 0.48232 | 0.48232 | 0.0 | 1.65 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.01 Other | | 1.423 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 105706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105706 -338.34687 -338.34687 190.89806 -268.50234 -154.40021 995.59672 -338.34687 0 105800 -338.35332 -338.35332 -3.5409616 -13.87266 21.908742 -18.658967 -338.35332 0 105900 -338.35337 -338.35337 -0.51380925 -0.71844982 -0.37955562 -0.44342232 -338.35337 0 106000 -338.35337 -338.35337 0.40097412 -0.84482833 0.69194551 1.3558052 -338.35337 0 106100 -338.35337 -338.35337 0.0016778554 -0.070852487 -0.005379933 0.081265986 -338.35337 0 106200 -338.35337 -338.35337 -0.016559131 -0.0059090926 0.029651401 -0.073419703 -338.35337 0 106300 -338.35337 -338.35337 -0.0085431641 0.0013126163 0.0095804558 -0.036522564 -338.35337 0 106326 -338.35337 -338.35337 -0.0023323887 -0.0012979177 -0.0065423001 0.0008430517 -338.35337 0 Loop time of 25.6351 on 1 procs for 620 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 = -338.346868826 -338.353372138 -338.353372138 Force two-norm initial, final = 1.28555 9.72612e-06 Force max component initial, final = 1.18317 7.77719e-06 Final line search alpha, max atom move = 1 7.77719e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 89.48 Neigh | 1.3213 | 1.3213 | 1.3213 | 0.0 | 5.15 Comm | 0.45255 | 0.45255 | 0.45255 | 0.0 | 1.77 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.01 Other | | 0.9201 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 106326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106326 -338.20609 -338.20609 187.19331 -302.35361 -122.81824 986.75178 -338.20609 0 106400 -338.21219 -338.21219 9.8866863 -1.67193 29.502356 1.829633 -338.21219 0 106500 -338.21229 -338.21229 -0.73399769 -4.4382265 0.045074896 2.1911586 -338.21229 0 106600 -338.2123 -338.2123 -0.68441458 -3.7267698 0.2933822 1.3801438 -338.2123 0 106700 -338.2123 -338.2123 -0.088708601 0.023696901 0.55387521 -0.84369792 -338.2123 0 106800 -338.2123 -338.2123 -0.25401545 -0.21061358 -0.070778589 -0.48065419 -338.2123 0 106900 -338.2123 -338.2123 0.012080253 0.011376462 0.023805368 0.0010589287 -338.2123 0 107000 -338.2123 -338.2123 0.00028616502 -1.3282165e-05 0.00041646164 0.00045531558 -338.2123 0 107029 -338.2123 -338.2123 8.3682486e-06 0.00022890359 -0.00018693998 -1.685886e-05 -338.2123 0 Loop time of 28.5159 on 1 procs for 703 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 = -338.206091348 -338.212295859 -338.212295859 Force two-norm initial, final = 1.28041 3.88077e-07 Force max component initial, final = 1.17301 2.72263e-07 Final line search alpha, max atom move = 1 2.72263e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.675 | 25.675 | 25.675 | 0.0 | 90.04 Neigh | 0.98856 | 0.98856 | 0.98856 | 0.0 | 3.47 Comm | 0.39499 | 0.39499 | 0.39499 | 0.0 | 1.39 Output | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.07 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.01 Other | | 1.435 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107029 -338.07455 -338.07455 178.09528 -311.27765 -94.528671 940.09215 -338.07455 0 107100 -338.07988 -338.07988 -26.460125 -0.45846124 -1.0998541 -77.82206 -338.07988 0 107200 -338.08001 -338.08001 -0.1003059 -1.7706931 0.073809458 1.3959659 -338.08001 0 107300 -338.08001 -338.08001 -2.0795711 -3.1190954 -1.1711869 -1.9484308 -338.08001 0 107400 -338.08002 -338.08002 -0.17019836 -0.37371034 0.48828342 -0.62516817 -338.08002 0 107500 -338.08002 -338.08002 0.0083508588 0.011117355 -0.049536793 0.063472015 -338.08002 0 107600 -338.08002 -338.08002 -0.053780162 -0.05933442 -0.060523726 -0.041482341 -338.08002 0 107700 -338.08002 -338.08002 -0.00013314225 0.00076567804 0.001919579 -0.0030846838 -338.08002 0 107720 -338.08002 -338.08002 -0.0011928903 -0.00084212718 0.00011990382 -0.0028564476 -338.08002 0 Loop time of 28.2362 on 1 procs for 691 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 = -338.074547921 -338.080016156 -338.080016156 Force two-norm initial, final = 1.22451 4.28211e-06 Force max component initial, final = 1.11788 3.39601e-06 Final line search alpha, max atom move = 1 3.39601e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.986 | 24.986 | 24.986 | 0.0 | 88.49 Neigh | 1.2607 | 1.2607 | 1.2607 | 0.0 | 4.46 Comm | 0.58345 | 0.58345 | 0.58345 | 0.0 | 2.07 Output | 0.021128 | 0.021128 | 0.021128 | 0.0 | 0.07 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 1.383 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 107720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107720 -337.95626 -337.95626 160.35332 -302.00056 -72.174668 855.2352 -337.95626 0 107800 -337.96056 -337.96056 32.780702 52.180324 5.6668524 40.494929 -337.96056 0 107900 -337.96071 -337.96071 1.6028987 -0.56685535 -7.119588 12.49514 -337.96071 0 108000 -337.96071 -337.96071 1.4212469 3.1469718 1.6263085 -0.50953949 -337.96071 0 108100 -337.96071 -337.96071 -0.058611 1.1074861 0.059726585 -1.3430456 -337.96071 0 108200 -337.96071 -337.96071 0.35013587 -0.2062019 0.7975785 0.45903102 -337.96071 0 108300 -337.96071 -337.96071 -0.0062572816 -0.1880049 0.12112025 0.048112804 -337.96071 0 108400 -337.96071 -337.96071 0.0027231779 0.010574323 0.0026174994 -0.005022289 -337.96071 0 108500 -337.96071 -337.96071 9.0957966e-06 0.00012886904 -0.00030979437 0.00020821272 -337.96071 0 108600 -337.96071 -337.96071 -3.6967198e-07 -4.4785158e-07 -3.6770961e-07 -2.9345475e-07 -337.96071 0 108683 -337.96071 -337.96071 6.7223419e-09 7.5759662e-09 8.5777905e-09 4.0132691e-09 -337.96071 0 Loop time of 38.5427 on 1 procs for 963 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 = -337.956261827 -337.960709812 -337.960709812 Force two-norm initial, final = 1.11933 2.12248e-11 Force max component initial, final = 1.01728 1.02052e-11 Final line search alpha, max atom move = 1 1.02052e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.861 | 34.861 | 34.861 | 0.0 | 90.45 Neigh | 1.0966 | 1.0966 | 1.0966 | 0.0 | 2.85 Comm | 0.84478 | 0.84478 | 0.84478 | 0.0 | 2.19 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 0.01 Other | | 1.736 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 108683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108683 -337.85423 -337.85423 138.94743 -274.21336 -53.418497 744.47414 -337.85423 0 108700 -337.85711 -337.85711 12.031168 7.9469286 28.850043 -0.70346657 -337.85711 0 108800 -337.85755 -337.85755 -5.9669445 0.1475549 1.6113086 -19.659697 -337.85755 0 108900 -337.85755 -337.85755 -0.16733164 1.2201982 -0.65908399 -1.0631091 -337.85755 0 109000 -337.85755 -337.85755 1.7683602 1.250928 2.5168263 1.5373263 -337.85755 0 109100 -337.85755 -337.85755 0.13155681 0.063408982 0.13035223 0.20090923 -337.85755 0 109200 -337.85755 -337.85755 -0.0014188199 -0.038945562 -0.034664944 0.069354046 -337.85755 0 109300 -337.85756 -337.85756 0.057060479 0.093358403 0.03499011 0.042832924 -337.85756 0 109400 -337.85756 -337.85756 0.022058581 -0.0021172011 0.05848564 0.0098073032 -337.85756 0 109488 -337.85756 -337.85756 -0.016947562 -0.0004610987 -0.047166819 -0.0032147683 -337.85756 0 Loop time of 32.2409 on 1 procs for 805 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 = -337.85423249 -337.857555013 -337.857555013 Force two-norm initial, final = 0.977806 7.11921e-05 Force max component initial, final = 0.885772 5.61289e-05 Final line search alpha, max atom move = 1 5.61289e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.954 | 28.954 | 28.954 | 0.0 | 89.81 Neigh | 1.026 | 1.026 | 1.026 | 0.0 | 3.18 Comm | 0.79081 | 0.79081 | 0.79081 | 0.0 | 2.45 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.043062 | 0.043062 | 0.043062 | 0.0 | 0.13 Other | | 1.426 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109488 -337.77057 -337.77057 114.41842 -232.68861 -38.815009 614.7589 -337.77057 0 109500 -337.77239 -337.77239 -0.39029163 -71.528982 63.169335 7.1887717 -337.77239 0 109600 -337.77281 -337.77281 -8.9255734 -12.51152 -4.6482814 -9.6169187 -337.77281 0 109700 -337.77282 -337.77282 -1.1253635 0.35063386 -2.4146026 -1.3121218 -337.77282 0 109800 -337.77282 -337.77282 0.9828989 0.15914426 -0.045985611 2.835538 -337.77282 0 109900 -337.77282 -337.77282 0.34054504 0.12956713 0.4302442 0.46182381 -337.77282 0 110000 -337.77282 -337.77282 -0.27018244 -0.41023121 -0.30215128 -0.098164821 -337.77282 0 110100 -337.77282 -337.77282 0.10595766 0.12972808 0.095113873 0.093031037 -337.77282 0 110200 -337.77282 -337.77282 0.045715918 -0.067469703 0.12048772 0.084129734 -337.77282 0 110300 -337.77282 -337.77282 -0.0089624004 -0.077619075 0.015287917 0.035443957 -337.77282 0 110400 -337.77282 -337.77282 -0.0016906568 0.001523278 -0.0020820334 -0.0045132149 -337.77282 0 110500 -337.77282 -337.77282 -0.0011570598 0.00028198116 -0.0021752459 -0.0015779146 -337.77282 0 110600 -337.77282 -337.77282 -4.8657925e-07 -7.4409839e-07 -1.133807e-07 -6.0225867e-07 -337.77282 0 110700 -337.77282 -337.77282 7.0266357e-10 5.6194582e-10 -1.7723245e-09 3.3183694e-09 -337.77282 0 110706 -337.77282 -337.77282 -2.8031472e-08 -2.8782563e-08 -2.7514274e-10 -5.503671e-08 -337.77282 0 Loop time of 45.8386 on 1 procs for 1218 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 = -337.770573766 -337.772816598 -337.772816598 Force two-norm initial, final = 0.809418 7.43466e-11 Force max component initial, final = 0.731615 6.54921e-11 Final line search alpha, max atom move = 1 6.54921e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.088 | 42.088 | 42.088 | 0.0 | 91.82 Neigh | 0.71752 | 0.71752 | 0.71752 | 0.0 | 1.57 Comm | 0.67144 | 0.67144 | 0.67144 | 0.0 | 1.46 Output | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.00 Modify | 0.0032489 | 0.0032489 | 0.0032489 | 0.0 | 0.01 Other | | 2.358 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110706 -337.70678 -337.70678 87.542591 -181.54033 -26.59817 470.76627 -337.70678 0 110800 -337.70808 -337.70808 -0.72464705 0.39858257 15.434391 -18.006915 -337.70808 0 110900 -337.70809 -337.70809 0.52880314 -1.7925455 1.3770433 2.0019117 -337.70809 0 111000 -337.70809 -337.70809 0.083909376 -0.059893626 0.73895659 -0.42733484 -337.70809 0 111100 -337.70809 -337.70809 0.098512197 0.12665137 0.15149062 0.017394605 -337.70809 0 111200 -337.70809 -337.70809 -0.04441572 -0.043465054 -0.15151368 0.061731577 -337.70809 0 111300 -337.70809 -337.70809 0.0170152 0.013677426 -0.027694943 0.065063116 -337.70809 0 111400 -337.70809 -337.70809 0.0042931422 0.023458253 -0.022113796 0.01153497 -337.70809 0 111453 -337.70809 -337.70809 0.00055878998 0.0021195547 -0.0013768962 0.00093371146 -337.70809 0 Loop time of 28.3035 on 1 procs for 747 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 = -337.706783953 -337.708094621 -337.708094621 Force two-norm initial, final = 0.620965 4.50587e-06 Force max component initial, final = 0.560366 2.52366e-06 Final line search alpha, max atom move = 1 2.52366e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.664 | 25.664 | 25.664 | 0.0 | 90.67 Neigh | 0.83807 | 0.83807 | 0.83807 | 0.0 | 2.96 Comm | 0.55709 | 0.55709 | 0.55709 | 0.0 | 1.97 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.01 Other | | 1.242 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 111453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111453 -337.66385 -337.66385 58.494917 -125.47574 -16.255014 317.21551 -337.66385 0 111500 -337.66442 -337.66442 15.592809 13.482944 17.811833 15.48365 -337.66442 0 111600 -337.66445 -337.66445 3.3615501 6.5525719 5.6659595 -2.133881 -337.66445 0 111700 -337.66445 -337.66445 1.1012692 0.64260235 0.26093976 2.4002655 -337.66445 0 111800 -337.66445 -337.66445 -0.45092236 -0.35038975 -0.46238512 -0.5399922 -337.66445 0 111900 -337.66445 -337.66445 0.024353786 0.19884923 -0.14077044 0.014982568 -337.66445 0 112000 -337.66445 -337.66445 -0.10097244 -0.18252868 -0.080551269 -0.039837373 -337.66445 0 112100 -337.66445 -337.66445 0.040088619 0.050110684 0.047025041 0.023130131 -337.66445 0 112200 -337.66445 -337.66445 -9.4862928e-05 0.0026643943 -0.0029542994 5.3163162e-06 -337.66445 0 112300 -337.66445 -337.66445 -5.6924571e-08 -1.6521701e-07 -6.4266165e-08 5.8709463e-08 -337.66445 0 112313 -337.66445 -337.66445 9.6681428e-07 7.9280456e-07 1.0668858e-06 1.0407525e-06 -337.66445 0 Loop time of 34.9816 on 1 procs for 860 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 = -337.66385219 -337.664452424 -337.664452424 Force two-norm initial, final = 0.41974 2.04891e-09 Force max component initial, final = 0.377651 1.27024e-09 Final line search alpha, max atom move = 1 1.27024e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.259 | 31.259 | 31.259 | 0.0 | 89.36 Neigh | 1.5478 | 1.5478 | 1.5478 | 0.0 | 4.42 Comm | 0.47757 | 0.47757 | 0.47757 | 0.0 | 1.37 Output | 0.016783 | 0.016783 | 0.016783 | 0.0 | 0.05 Modify | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.01 Other | | 1.678 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 Neighbor list builds = 133 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 : 112313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112313 -337.6424 -337.6424 29.974645 -63.083248 -6.1640149 159.1712 -337.6424 0 112400 -337.64256 -337.64256 -0.5852961 -0.33850371 -3.1383407 1.7209561 -337.64256 0 112500 -337.64256 -337.64256 1.1143827 2.0731431 1.3725363 -0.10253142 -337.64256 0 112600 -337.64256 -337.64256 -0.47525561 -1.1077798 1.1333138 -1.4513008 -337.64256 0 112700 -337.64256 -337.64256 0.14847561 -0.1636828 0.28794916 0.32116047 -337.64256 0 112800 -337.64256 -337.64256 0.0071337217 0.012565886 0.018093195 -0.0092579165 -337.64256 0 112900 -337.64256 -337.64256 7.214341e-05 4.2847647e-05 -0.0018455036 0.0020190862 -337.64256 0 113000 -337.64256 -337.64256 -8.4707769e-06 0.0011406621 -0.0020291917 0.00086311726 -337.64256 0 113100 -337.64256 -337.64256 1.7417605e-09 -5.1476772e-08 4.2519797e-08 1.4182257e-08 -337.64256 0 113183 -337.64256 -337.64256 -3.0103457e-08 -7.7096776e-08 -2.4813566e-08 1.159997e-08 -337.64256 0 Loop time of 33.8241 on 1 procs for 870 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 = -337.642402905 -337.642562652 -337.642562652 Force two-norm initial, final = 0.210907 9.85798e-11 Force max component initial, final = 0.189517 9.18038e-11 Final line search alpha, max atom move = 1 9.18038e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.492 | 31.492 | 31.492 | 0.0 | 93.10 Neigh | 0.17728 | 0.17728 | 0.17728 | 0.0 | 0.52 Comm | 0.5707 | 0.5707 | 0.5707 | 0.0 | 1.69 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.07 Other | | 1.561 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113183 -337.64271 -337.64271 0.025001996 -1.4187558 2.5895445 -1.0957827 -337.64271 0 113200 -337.64272 -337.64272 -0.59571069 -3.2819152 3.5254666 -2.0306835 -337.64272 0 113300 -337.64272 -337.64272 0.32671372 0.93258762 0.31511196 -0.26755842 -337.64272 0 113400 -337.64272 -337.64272 0.049922013 0.65551142 0.56376993 -1.0695153 -337.64272 0 113500 -337.64272 -337.64272 0.30788877 0.23948596 0.88124818 -0.19706784 -337.64272 0 113597 -337.64272 -337.64272 0.0056386524 0.0053782612 0.017782295 -0.0062445985 -337.64272 0 Loop time of 16.0768 on 1 procs for 414 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 = -337.64270736 -337.642719214 -337.642719214 Force two-norm initial, final = 0.0150294 3.34348e-05 Force max component initial, final = 0.00526138 2.11736e-05 Final line search alpha, max atom move = 1 2.11736e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.115 | 15.115 | 15.115 | 0.0 | 94.02 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 0.15 Comm | 0.33818 | 0.33818 | 0.33818 | 0.0 | 2.10 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.5979 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113597 -337.66478 -337.66478 -29.459833 62.529573 8.1522356 -159.06131 -337.66478 0 113600 -337.66483 -337.66483 -20.383213 -163.61913 96.851182 5.6183146 -337.66483 0 113700 -337.66494 -337.66494 6.474302 3.6721638 7.3725053 8.3782371 -337.66494 0 113800 -337.66494 -337.66494 -0.33508537 -0.10883396 -0.019153304 -0.87726886 -337.66494 0 113900 -337.66494 -337.66494 -0.43099812 -0.37796004 -0.43081832 -0.484216 -337.66494 0 114000 -337.66494 -337.66494 -0.73439439 -0.56149456 -1.1770462 -0.46464245 -337.66494 0 114100 -337.66494 -337.66494 -0.038510078 -0.075429541 -0.024222992 -0.015877702 -337.66494 0 114200 -337.66494 -337.66494 -0.0028372103 -0.0035536366 0.0010425423 -0.0060005366 -337.66494 0 114285 -337.66494 -337.66494 0.0028521384 0.0041517109 0.0023414899 0.0020632144 -337.66494 0 Loop time of 27.0549 on 1 procs for 688 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 = -337.664782342 -337.664944317 -337.664944317 Force two-norm initial, final = 0.21064 6.58247e-06 Force max component initial, final = 0.189396 4.94303e-06 Final line search alpha, max atom move = 1 4.94303e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.124 | 25.124 | 25.124 | 0.0 | 92.86 Neigh | 0.3678 | 0.3678 | 0.3678 | 0.0 | 1.36 Comm | 0.37751 | 0.37751 | 0.37751 | 0.0 | 1.40 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.01 Other | | 1.183 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114285 -337.70832 -337.70832 -58.018202 120.94611 16.953063 -311.95378 -337.70832 0 114300 -337.70878 -337.70878 -1.3573037 -30.009451 6.3733855 19.564154 -337.70878 0 114400 -337.70891 -337.70891 -2.9450155 3.709752 -6.8966414 -5.6481569 -337.70891 0 114500 -337.70891 -337.70891 0.45720557 -0.13745279 -0.16488399 1.6739535 -337.70891 0 114600 -337.70891 -337.70891 -0.01018145 -0.39677161 0.38709436 -0.020867097 -337.70891 0 114700 -337.70891 -337.70891 -0.028867598 -0.015431587 -0.0051381394 -0.066033068 -337.70891 0 114800 -337.70891 -337.70891 0.0052755125 0.012098564 0.0016728062 0.0020551675 -337.70891 0 114874 -337.70891 -337.70891 0.00081197148 0.0020694798 -0.0028835994 0.003250034 -337.70891 0 Loop time of 23.5547 on 1 procs for 589 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 = -337.70831519 -337.708912423 -337.708912423 Force two-norm initial, final = 0.411757 6.89959e-06 Force max component initial, final = 0.371427 3.86981e-06 Final line search alpha, max atom move = 1 3.86981e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 89.26 Neigh | 0.93486 | 0.93486 | 0.93486 | 0.0 | 3.97 Comm | 0.37131 | 0.37131 | 0.37131 | 0.0 | 1.58 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.01 Other | | 1.221 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 114874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114874 -337.77267 -337.77267 -84.071295 176.88653 26.828978 -455.92939 -337.77267 0 114900 -337.77376 -337.77376 -2.6597763 34.992488 -29.140802 -13.831015 -337.77376 0 115000 -337.77394 -337.77394 -9.6353718 -2.2586272 -8.6782898 -17.969198 -337.77394 0 115100 -337.77395 -337.77395 -0.84361824 -2.7467477 1.456646 -1.240753 -337.77395 0 115200 -337.77396 -337.77396 -1.0449018 0.65204453 -2.1851516 -1.6015983 -337.77396 0 115300 -337.77396 -337.77396 -0.26983585 -0.67586358 -0.36232492 0.22868094 -337.77396 0 115400 -337.77396 -337.77396 -0.14139162 0.050789823 -0.33239927 -0.1425654 -337.77396 0 115500 -337.77396 -337.77396 -0.040452185 -0.047893586 0.028722344 -0.10218531 -337.77396 0 115600 -337.77396 -337.77396 0.14208563 0.043972828 0.06604643 0.31623763 -337.77396 0 115700 -337.77396 -337.77396 -0.032133799 0.029058847 -0.077357176 -0.048103066 -337.77396 0 115800 -337.77396 -337.77396 0.081678812 0.060768987 0.16552886 0.018738594 -337.77396 0 115900 -337.77396 -337.77396 0.015172822 0.020373024 -0.0067143746 0.031859818 -337.77396 0 116000 -337.77396 -337.77396 -0.00047185583 0.012889618 0.017133199 -0.031438384 -337.77396 0 116100 -337.77396 -337.77396 0.0036497549 -0.0071568034 -0.0097927461 0.027898814 -337.77396 0 116200 -337.77396 -337.77396 -0.012117541 -0.015842764 -0.015522409 -0.0049874492 -337.77396 0 116300 -337.77396 -337.77396 0.0030288589 0.0052416872 0.0065008916 -0.0026560022 -337.77396 0 116400 -337.77396 -337.77396 0.0044551306 0.0053904311 0.0056983863 0.0022765745 -337.77396 0 116500 -337.77396 -337.77396 0.0033751538 0.0041479402 0.0040532151 0.0019243061 -337.77396 0 116568 -337.77396 -337.77396 0.004976857 0.0065975136 0.0063201537 0.0020129035 -337.77396 0 Loop time of 66.9429 on 1 procs for 1694 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 = -337.772670641 -337.77395618 -337.77395618 Force two-norm initial, final = 0.601877 1.12112e-05 Force max component initial, final = 0.542791 7.85229e-06 Final line search alpha, max atom move = 1 7.85229e-06 Iterations, force evaluations = 1694 3388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.512 | 61.512 | 61.512 | 0.0 | 91.89 Neigh | 1.2222 | 1.2222 | 1.2222 | 0.0 | 1.83 Comm | 1.0869 | 1.0869 | 1.0869 | 0.0 | 1.62 Output | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.00 Modify | 0.066081 | 0.066081 | 0.066081 | 0.0 | 0.10 Other | | 3.054 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116568 -337.85684 -337.85684 -108.36719 224.32426 38.720254 -588.14608 -337.85684 0 116600 -337.85875 -337.85875 10.629933 -12.338261 54.787302 -10.559241 -337.85875 0 116700 -337.859 -337.859 -3.0300827 -11.540249 1.4120235 1.0379769 -337.859 0 116800 -337.85901 -337.85901 0.67520174 -1.8902488 2.9719835 0.94387045 -337.85901 0 116900 -337.85901 -337.85901 -1.5662373 -1.8037733 -1.3586773 -1.5362613 -337.85901 0 117000 -337.85901 -337.85901 -0.11886723 -0.18194001 -0.050982684 -0.123679 -337.85901 0 117100 -337.85901 -337.85901 -0.029502358 -0.014407245 -0.019573696 -0.054526132 -337.85901 0 117200 -337.85901 -337.85901 -0.0055288128 -0.0037966384 -0.0061386251 -0.0066511749 -337.85901 0 117300 -337.85901 -337.85901 3.5443322e-05 -0.00092832406 -0.00036743269 0.0014020867 -337.85901 0 117400 -337.85901 -337.85901 9.1106597e-09 -1.0896048e-08 6.5943349e-09 3.1633693e-08 -337.85901 0 117500 -337.85901 -337.85901 1.2007408e-09 -5.9792988e-11 -7.8215652e-10 4.4441718e-09 -337.85901 0 117600 -337.85901 -337.85901 -2.9104695e-09 -2.1527213e-09 -4.5578293e-09 -2.0208578e-09 -337.85901 0 117700 -337.85901 -337.85901 -4.7244676e-10 -6.503887e-10 5.5732984e-10 -1.3242814e-09 -337.85901 0 117781 -337.85901 -337.85901 -1.6628336e-11 2.0980673e-10 -5.7194903e-09 5.4597986e-09 -337.85901 0 Loop time of 47.8851 on 1 procs for 1213 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 = -337.856838327 -337.859014656 -337.859014656 Force two-norm initial, final = 0.775143 9.52219e-12 Force max component initial, final = 0.700086 6.80706e-12 Final line search alpha, max atom move = 1 6.80706e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.194 | 44.194 | 44.194 | 0.0 | 92.29 Neigh | 1.016 | 1.016 | 1.016 | 0.0 | 2.12 Comm | 0.68013 | 0.68013 | 0.68013 | 0.0 | 1.42 Output | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.05 Modify | 0.044104 | 0.044104 | 0.044104 | 0.0 | 0.09 Other | | 1.929 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117781 -337.95929 -337.95929 -130.45573 261.51724 52.336493 -705.22091 -337.95929 0 117800 -337.96193 -337.96193 -101.70039 -130.79065 -157.85774 -16.452795 -337.96193 0 117900 -337.96248 -337.96248 -2.0900648 5.9659193 -8.5061823 -3.7299313 -337.96248 0 118000 -337.96249 -337.96249 -1.6714441 -3.2880193 0.24453069 -1.9708437 -337.96249 0 118100 -337.96249 -337.96249 -0.81556263 -1.1080506 0.16651257 -1.5051498 -337.96249 0 118200 -337.96249 -337.96249 0.21249771 1.2337476 -0.29880951 -0.29744492 -337.96249 0 118300 -337.96249 -337.96249 -0.10796133 -0.24213954 -0.23988649 0.15814202 -337.96249 0 118400 -337.96249 -337.96249 0.010727349 -0.03678343 0.028008226 0.040957252 -337.96249 0 118500 -337.96249 -337.96249 -0.012105195 -0.017361202 -0.0045173744 -0.01443701 -337.96249 0 118600 -337.96249 -337.96249 0.022609561 0.035244878 0.035818859 -0.0032350549 -337.96249 0 118697 -337.96249 -337.96249 0.00079328411 0.0010775471 -0.00018574986 0.0014880551 -337.96249 0 Loop time of 36.4571 on 1 procs for 916 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 = -337.959294736 -337.962489332 -337.962489332 Force two-norm initial, final = 0.92697 2.62138e-06 Force max component initial, final = 0.839272 1.77113e-06 Final line search alpha, max atom move = 1 1.77113e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.901 | 32.901 | 32.901 | 0.0 | 90.25 Neigh | 1.1347 | 1.1347 | 1.1347 | 0.0 | 3.11 Comm | 0.69419 | 0.69419 | 0.69419 | 0.0 | 1.90 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0025363 | 0.0025363 | 0.0025363 | 0.0 | 0.01 Other | | 1.724 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118697 -338.07785 -338.07785 -150.37566 284.19965 69.687092 -805.01372 -338.07785 0 118700 -338.07934 -338.07934 -157.56735 -903.30859 456.11979 -25.513241 -338.07934 0 118800 -338.08205 -338.08205 5.5799058 3.1376615 28.923608 -15.321552 -338.08205 0 118900 -338.0821 -338.0821 -0.57255357 -1.3779528 -0.78732658 0.44761871 -338.0821 0 119000 -338.0821 -338.0821 -0.035472679 -0.052241532 -0.12815801 0.07398151 -338.0821 0 119100 -338.0821 -338.0821 0.024679725 0.027344766 -0.013872685 0.060567095 -338.0821 0 119200 -338.0821 -338.0821 0.050833027 0.057594169 0.026678341 0.068226571 -338.0821 0 119300 -338.0821 -338.0821 -0.0034872623 -0.0043928879 0.0019359629 -0.0080048619 -338.0821 0 119325 -338.0821 -338.0821 0.0012755775 0.013262293 -0.0081545762 -0.0012809848 -338.0821 0 Loop time of 25.5109 on 1 procs for 628 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 = -338.077852065 -338.082102095 -338.082102095 Force two-norm initial, final = 1.0534 2.18465e-05 Force max component initial, final = 0.957802 1.57716e-05 Final line search alpha, max atom move = 1 1.57716e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.56 | 22.56 | 22.56 | 0.0 | 88.43 Neigh | 1.3291 | 1.3291 | 1.3291 | 0.0 | 5.21 Comm | 0.46059 | 0.46059 | 0.46059 | 0.0 | 1.81 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 1.159 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 119325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119325 -338.2095 -338.2095 -163.24878 294.06949 90.51639 -874.33222 -338.2095 0 119400 -338.21452 -338.21452 0.37863251 -2.276436 3.7014868 -0.28915321 -338.21452 0 119500 -338.21468 -338.21468 1.473106 3.0767708 -1.352691 2.695238 -338.21468 0 119600 -338.21468 -338.21468 -0.23359073 -1.5441782 -0.61526703 1.4586731 -338.21468 0 119700 -338.21468 -338.21468 -0.13925255 -0.64127023 -0.094014511 0.31752709 -338.21468 0 119800 -338.21468 -338.21468 0.075824764 0.29083454 0.11740533 -0.18076558 -338.21468 0 119900 -338.21468 -338.21468 0.12733689 0.53302878 -0.077794021 -0.073224081 -338.21468 0 120000 -338.21468 -338.21468 -0.050550903 0.028481666 -0.036195639 -0.14393874 -338.21468 0 120100 -338.21468 -338.21468 0.037326396 0.049065275 0.041591485 0.021322427 -338.21468 0 120141 -338.21468 -338.21468 -0.0067227949 -0.0073087753 -0.01088763 -0.0019719793 -338.21468 0 Loop time of 32.453 on 1 procs for 816 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 = -338.209495525 -338.214678192 -338.214678192 Force two-norm initial, final = 1.14072 2.04788e-05 Force max component initial, final = 1.03999 1.29474e-05 Final line search alpha, max atom move = 1 1.29474e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 90.77 Neigh | 0.96537 | 0.96537 | 0.96537 | 0.0 | 2.97 Comm | 0.57922 | 0.57922 | 0.57922 | 0.0 | 1.78 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.002281 | 0.002281 | 0.002281 | 0.0 | 0.01 Other | | 1.447 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 120141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120141 -338.35016 -338.35016 -175.56343 279.59106 114.13093 -920.41229 -338.35016 0 120200 -338.35587 -338.35587 -0.010500407 -23.596863 8.5876189 14.977743 -338.35587 0 120300 -338.35603 -338.35603 2.0082532 8.956281 -1.3794861 -1.5520352 -338.35603 0 120400 -338.35603 -338.35603 -1.1373205 -1.9604793 2.4275977 -3.8790798 -338.35603 0 120500 -338.35603 -338.35603 0.085183552 0.10148538 0.064963033 0.089102245 -338.35603 0 120600 -338.35603 -338.35603 0.0011884522 0.0039015771 0.0014441019 -0.0017803224 -338.35603 0 120700 -338.35603 -338.35603 -1.1916105e-06 1.3605925e-06 -4.9321842e-06 -3.2398412e-09 -338.35603 0 120800 -338.35603 -338.35603 -8.0470073e-09 -2.2975787e-07 7.4844665e-07 -5.4282981e-07 -338.35603 0 120900 -338.35603 -338.35603 2.31332e-09 6.6859174e-09 6.0346208e-09 -5.7805783e-09 -338.35603 0 120956 -338.35603 -338.35603 2.2926071e-09 -1.4967018e-09 4.2699686e-09 4.1045544e-09 -338.35603 0 Loop time of 32.5633 on 1 procs for 815 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 = -338.350159712 -338.356028628 -338.356028628 Force two-norm initial, final = 1.19278 7.54072e-12 Force max component initial, final = 1.09448 5.07613e-12 Final line search alpha, max atom move = 1 5.07613e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.557 | 29.557 | 29.557 | 0.0 | 90.77 Neigh | 1.076 | 1.076 | 1.076 | 0.0 | 3.30 Comm | 0.49241 | 0.49241 | 0.49241 | 0.0 | 1.51 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.019055 | 0.019055 | 0.019055 | 0.0 | 0.06 Other | | 1.418 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120956 -338.49458 -338.49458 -179.05884 245.90692 143.2794 -926.36283 -338.49458 0 121000 -338.50042 -338.50042 -5.8191 17.738724 -137.38358 102.18756 -338.50042 0 121100 -338.50071 -338.50071 -2.1690051 -0.73790536 -4.6572251 -1.1118848 -338.50071 0 121200 -338.50071 -338.50071 -1.7958337 0.097296768 -4.2984867 -1.1863112 -338.50071 0 121300 -338.50071 -338.50071 0.64639523 0.11524168 0.81304856 1.0108955 -338.50071 0 121400 -338.50072 -338.50072 -0.074339173 -0.27798953 -0.20636449 0.2613365 -338.50072 0 121500 -338.50072 -338.50072 0.060692512 0.013675328 0.035479373 0.13292284 -338.50072 0 121600 -338.50072 -338.50072 -0.083530905 -0.091877262 -0.089562887 -0.069152566 -338.50072 0 121625 -338.50072 -338.50072 -0.0012215681 0.02560117 0.013892094 -0.043157969 -338.50072 0 Loop time of 26.96 on 1 procs for 669 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 = -338.494576912 -338.50071512 -338.50071512 Force two-norm initial, final = 1.19426 7.32013e-05 Force max component initial, final = 1.10122 5.13169e-05 Final line search alpha, max atom move = 1 5.13169e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.41 | 24.41 | 24.41 | 0.0 | 90.54 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 3.74 Comm | 0.46505 | 0.46505 | 0.46505 | 0.0 | 1.72 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.01 Other | | 1.075 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 121625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121625 -338.63636 -338.63636 -171.39331 195.80663 178.72593 -888.71249 -338.63636 0 121700 -338.64201 -338.64201 -35.708581 -56.639436 -35.970256 -14.516052 -338.64201 0 121800 -338.6422 -338.6422 4.1108795 -3.8114007 2.6713218 13.472717 -338.6422 0 121900 -338.6422 -338.6422 0.20947092 1.3132767 0.68290288 -1.3677668 -338.6422 0 122000 -338.64221 -338.64221 0.2192979 -0.24073633 0.19158304 0.70704699 -338.64221 0 122100 -338.64221 -338.64221 0.40338251 0.25637092 0.48584464 0.46793197 -338.64221 0 122200 -338.64221 -338.64221 -0.089756186 0.021569341 0.056081897 -0.3469198 -338.64221 0 122300 -338.64221 -338.64221 -0.046737066 -0.049049564 -0.13565416 0.04449253 -338.64221 0 122386 -338.64221 -338.64221 -0.082221536 -0.1349342 -0.09076026 -0.020970148 -338.64221 0 Loop time of 29.854 on 1 procs for 761 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 = -338.636356825 -338.642206146 -338.642206146 Force two-norm initial, final = 1.14386 0.00020693 Force max component initial, final = 1.05614 0.000160276 Final line search alpha, max atom move = 1 0.000160276 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 88.07 Neigh | 1.7666 | 1.7666 | 1.7666 | 0.0 | 5.92 Comm | 0.55727 | 0.55727 | 0.55727 | 0.0 | 1.87 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.01 Other | | 1.235 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 147 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122386 -338.76816 -338.76816 -158.48111 120.86645 216.54664 -812.85642 -338.76816 0 122400 -338.77231 -338.77231 -50.677061 -25.782606 -0.23361491 -126.01496 -338.77231 0 122500 -338.77318 -338.77318 3.0841916 1.0834494 7.2340364 0.93508891 -338.77318 0 122600 -338.77319 -338.77319 1.2184345 2.2900872 3.0853232 -1.7201069 -338.77319 0 122700 -338.77319 -338.77319 0.55064976 -1.2567073 2.4565568 0.45209974 -338.77319 0 122800 -338.77319 -338.77319 0.092024123 0.164973 0.085158631 0.025940734 -338.77319 0 122900 -338.77319 -338.77319 -0.12895326 -0.00469732 -0.037820606 -0.34434185 -338.77319 0 122993 -338.77319 -338.77319 -0.0053030065 -0.013247501 0.0092497388 -0.011911257 -338.77319 0 Loop time of 23.0209 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.768161896 -338.773192598 -338.773192598 Force two-norm initial, final = 1.04847 2.49524e-05 Force max component initial, final = 0.965728 1.57326e-05 Final line search alpha, max atom move = 1 1.57326e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.49 | 20.49 | 20.49 | 0.0 | 89.01 Neigh | 1.0234 | 1.0234 | 1.0234 | 0.0 | 4.45 Comm | 0.51086 | 0.51086 | 0.51086 | 0.0 | 2.22 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.17 Other | | 0.9575 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 122993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122993 -338.88255 -338.88255 -135.87503 28.620223 257.37557 -693.62089 -338.88255 0 123000 -338.88497 -338.88497 111.50314 112.20308 50.870597 171.43573 -338.88497 0 123100 -338.88629 -338.88629 -65.909976 -69.176562 -79.04273 -49.510637 -338.88629 0 123200 -338.88633 -338.88633 -1.4108747 1.9103461 0.73166519 -6.8746355 -338.88633 0 123300 -338.88633 -338.88633 0.46845699 0.37846063 0.80507302 0.22183731 -338.88633 0 123400 -338.88633 -338.88633 -0.00059253492 -0.024088122 -0.0301923 0.052502817 -338.88633 0 123500 -338.88633 -338.88633 -0.13927078 -0.076134993 -0.26989343 -0.071783912 -338.88633 0 123600 -338.88633 -338.88633 0.023202711 0.059357322 -0.031201342 0.041452153 -338.88633 0 123700 -338.88633 -338.88633 -0.00552581 0.026109924 -0.016516592 -0.026170763 -338.88633 0 123717 -338.88633 -338.88633 -0.030422601 -0.031682588 -0.034368351 -0.025216863 -338.88633 0 Loop time of 27.5249 on 1 procs for 724 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 = -338.882548583 -338.886330624 -338.886330624 Force two-norm initial, final = 0.912642 6.71729e-05 Force max component initial, final = 0.823867 4.08065e-05 Final line search alpha, max atom move = 1 4.08065e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.768 | 24.768 | 24.768 | 0.0 | 89.98 Neigh | 0.93377 | 0.93377 | 0.93377 | 0.0 | 3.39 Comm | 0.44713 | 0.44713 | 0.44713 | 0.0 | 1.62 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.018217 | 0.018217 | 0.018217 | 0.0 | 0.07 Other | | 1.357 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 123717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123717 -338.97295 -338.97295 -106.71298 -75.570661 296.34003 -540.9083 -338.97295 0 123800 -338.97527 -338.97527 16.760932 19.002994 10.654237 20.625566 -338.97527 0 123900 -338.97533 -338.97533 -0.42360039 -2.8109757 -3.2609181 4.8010926 -338.97533 0 124000 -338.97534 -338.97534 3.2024346 3.1068483 3.8333269 2.6671285 -338.97534 0 124100 -338.97534 -338.97534 0.60255136 1.0520546 0.13156549 0.62403398 -338.97534 0 124200 -338.97534 -338.97534 0.13726698 0.42500434 -0.079463223 0.066259832 -338.97534 0 124300 -338.97534 -338.97534 0.15475777 -0.12485443 0.32096409 0.26816366 -338.97534 0 124400 -338.97534 -338.97534 0.025532849 -0.11191301 0.10041343 0.088098125 -338.97534 0 124500 -338.97534 -338.97534 0.2136322 0.30848707 0.16434504 0.16806448 -338.97534 0 124600 -338.97534 -338.97534 -0.048127326 -0.016050738 -0.056279223 -0.072052016 -338.97534 0 124700 -338.97534 -338.97534 -0.0059049305 -0.0063650658 0.035518526 -0.046868252 -338.97534 0 124703 -338.97534 -338.97534 -0.0030066243 0.043032293 0.0017804393 -0.053832605 -338.97534 0 Loop time of 37.7027 on 1 procs for 986 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 = -338.972947898 -338.975336612 -338.975336612 Force two-norm initial, final = 0.762599 9.09057e-05 Force max component initial, final = 0.642348 6.39414e-05 Final line search alpha, max atom move = 1 6.39414e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.926 | 33.926 | 33.926 | 0.0 | 89.98 Neigh | 1.3164 | 1.3164 | 1.3164 | 0.0 | 3.49 Comm | 0.67379 | 0.67379 | 0.67379 | 0.0 | 1.79 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.00 Modify | 0.0026858 | 0.0026858 | 0.0026858 | 0.0 | 0.01 Other | | 1.784 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124703 -339.03492 -339.03492 -73.074419 -183.92499 329.43829 -364.73656 -339.03492 0 124800 -339.0361 -339.0361 -1.9418271 -2.7456498 -0.74803466 -2.331797 -339.0361 0 124900 -339.03611 -339.03611 0.7274436 0.84727197 0.14833613 1.1867227 -339.03611 0 125000 -339.03611 -339.03611 -0.3973232 -0.88661974 0.22239536 -0.52774522 -339.03611 0 125100 -339.03611 -339.03611 0.026720243 -0.045283134 0.028945638 0.096498224 -339.03611 0 125200 -339.03611 -339.03611 0.0073620716 -0.024070705 -0.024551499 0.070708419 -339.03611 0 125300 -339.03611 -339.03611 -0.048360644 -0.026294163 -0.080963368 -0.037824402 -339.03611 0 125347 -339.03611 -339.03611 0.014046503 -0.010009036 0.020658587 0.031489959 -339.03611 0 Loop time of 24.467 on 1 procs for 644 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 = -339.034917878 -339.03610611 -339.03610611 Force two-norm initial, final = 0.637023 5.21677e-05 Force max component initial, final = 0.433071 3.73958e-05 Final line search alpha, max atom move = 1 3.73958e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.111 | 22.111 | 22.111 | 0.0 | 90.37 Neigh | 0.67476 | 0.67476 | 0.67476 | 0.0 | 2.76 Comm | 0.55475 | 0.55475 | 0.55475 | 0.0 | 2.27 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.01 Other | | 1.125 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 125347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125347 -339.06723 -339.06723 -36.870904 -279.66646 354.78691 -185.73316 -339.06723 0 125400 -339.06765 -339.06765 -2.3082382 0.43256634 -3.4565467 -3.9007343 -339.06765 0 125500 -339.06766 -339.06766 0.54132644 0.59283505 1.1573743 -0.12623008 -339.06766 0 125600 -339.06766 -339.06766 0.45905428 -0.07020218 0.96883901 0.47852603 -339.06766 0 125700 -339.06766 -339.06766 0.43810757 1.0545586 0.36452525 -0.10476108 -339.06766 0 125800 -339.06766 -339.06766 0.03155557 0.010501829 0.0091240488 0.075040833 -339.06766 0 125900 -339.06766 -339.06766 0.029865083 0.038224817 0.060196021 -0.0088255873 -339.06766 0 126000 -339.06766 -339.06766 -0.013196373 -0.0029609047 -0.0055685482 -0.031059667 -339.06766 0 126100 -339.06766 -339.06766 -0.00015342675 -0.0093291943 0.0098233049 -0.00095439095 -339.06766 0 126111 -339.06766 -339.06766 0.0065627278 -0.00050118085 0.013788889 0.0064004753 -339.06766 0 Loop time of 28.4646 on 1 procs for 764 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 = -339.067230334 -339.067660902 -339.067660902 Force two-norm initial, final = 0.584172 1.81452e-05 Force max component initial, final = 0.42122 1.63642e-05 Final line search alpha, max atom move = 1 1.63642e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.268 | 26.268 | 26.268 | 0.0 | 92.28 Neigh | 0.4573 | 0.4573 | 0.4573 | 0.0 | 1.61 Comm | 0.56132 | 0.56132 | 0.56132 | 0.0 | 1.97 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0019937 | 0.0019937 | 0.0019937 | 0.0 | 0.01 Other | | 1.175 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126111 -339.07213 -339.07213 -3.9431117 -354.59117 366.12753 -23.365694 -339.07213 0 126200 -339.07231 -339.07231 -0.37641532 0.32664385 0.067961138 -1.5238509 -339.07231 0 126300 -339.07231 -339.07231 -0.28538378 -0.81847473 -0.74745356 0.70977697 -339.07231 0 126400 -339.07231 -339.07231 0.028853656 -0.1278066 0.26900676 -0.054639196 -339.07231 0 126500 -339.07231 -339.07231 -0.040358455 0.093233274 0.28810837 -0.50241701 -339.07231 0 126600 -339.07231 -339.07231 -0.09013395 -0.013013681 -0.14476555 -0.11262262 -339.07231 0 126621 -339.07231 -339.07231 0.067168426 0.050354738 0.093594244 0.057556297 -339.07231 0 Loop time of 18.7451 on 1 procs for 510 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 = -339.072125882 -339.072307615 -339.072307615 Force two-norm initial, final = 0.606005 0.000157609 Force max component initial, final = 0.434661 0.000111071 Final line search alpha, max atom move = 1 0.000111071 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 92.91 Neigh | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.82 Comm | 0.32639 | 0.32639 | 0.32639 | 0.0 | 1.74 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Other | | 0.8468 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126621 -339.05196 -339.05196 24.232569 -3.0565345 -44.966358 120.7206 -339.05196 0 126700 -339.05208 -339.05208 2.4651686 5.221327 6.3945436 -4.2203649 -339.05208 0 126800 -339.05209 -339.05209 0.74038004 2.3741414 -1.1306428 0.97764149 -339.05209 0 126900 -339.05209 -339.05209 -0.22138318 -0.23061688 -0.35234536 -0.08118729 -339.05209 0 127000 -339.05209 -339.05209 0.0044000643 0.054303233 0.016684617 -0.057787657 -339.05209 0 127100 -339.05209 -339.05209 0.0024941351 0.0073113525 -0.031048217 0.03121927 -339.05209 0 127200 -339.05209 -339.05209 0.010762636 0.011779808 0.0081669338 0.012341167 -339.05209 0 127300 -339.05209 -339.05209 0.00081389674 0.00070098438 0.004846379 -0.0031056731 -339.05209 0 127400 -339.05209 -339.05209 0.00057161496 0.0008062937 0.00027571649 0.00063283468 -339.05209 0 127500 -339.05209 -339.05209 3.764083e-08 1.8409545e-08 6.230325e-08 3.2209696e-08 -339.05209 0 127600 -339.05209 -339.05209 3.6058845e-08 6.2480329e-08 9.4861777e-08 -4.916557e-08 -339.05209 0 127652 -339.05209 -339.05209 3.1936147e-08 8.1767617e-08 4.8175198e-09 9.2233042e-09 -339.05209 0 Loop time of 37.2247 on 1 procs for 1031 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 = -339.051962548 -339.052087719 -339.052087719 Force two-norm initial, final = 0.159343 1.05175e-10 Force max component initial, final = 0.143319 9.70777e-11 Final line search alpha, max atom move = 1 9.70777e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.261 | 34.261 | 34.261 | 0.0 | 92.04 Neigh | 0.3332 | 0.3332 | 0.3332 | 0.0 | 0.90 Comm | 0.71585 | 0.71585 | 0.71585 | 0.0 | 1.92 Output | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.00 Modify | 0.002655 | 0.002655 | 0.002655 | 0.0 | 0.01 Other | | 1.912 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127652 -339.03043 -339.03043 26.388856 -399.67017 347.19013 131.64661 -339.03043 0 127700 -339.03073 -339.03073 -3.7699608 -8.3722798 7.1706903 -10.108293 -339.03073 0 127800 -339.03074 -339.03074 0.35924882 1.2753161 -0.38205576 0.18448615 -339.03074 0 127900 -339.03074 -339.03074 -0.67642613 -1.194758 -0.88403318 0.049512793 -339.03074 0 128000 -339.03074 -339.03074 0.29196814 0.5931015 0.21062887 0.072174063 -339.03074 0 128100 -339.03074 -339.03074 -0.054478184 -0.17903937 0.011296875 0.0043079433 -339.03074 0 128200 -339.03074 -339.03074 0.011887281 0.032743232 -0.0050802674 0.0079988778 -339.03074 0 128300 -339.03074 -339.03074 -0.0015624841 -0.0011703498 -0.0015979632 -0.0019191394 -339.03074 0 128400 -339.03074 -339.03074 -1.2078529e-05 -7.8538067e-06 -1.0014518e-05 -1.8367263e-05 -339.03074 0 128464 -339.03074 -339.03074 -5.5508962e-08 -3.042091e-08 -3.3109309e-08 -1.0299667e-07 -339.03074 0 Loop time of 29.7126 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.030428573 -339.030739911 -339.030739911 Force two-norm initial, final = 0.649536 1.36644e-10 Force max component initial, final = 0.474503 1.22275e-10 Final line search alpha, max atom move = 1 1.22275e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.483 | 27.483 | 27.483 | 0.0 | 92.50 Neigh | 0.36868 | 0.36868 | 0.36868 | 0.0 | 1.24 Comm | 0.5589 | 0.5589 | 0.5589 | 0.0 | 1.88 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.06 Other | | 1.283 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76742 ave 76742 max 76742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76742 Ave neighs/atom = 661.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128464 -338.99415 -338.99415 46.253604 -416.18656 327.73155 227.21582 -338.99415 0 128500 -338.99468 -338.99468 2.3393172 10.243294 8.7024879 -11.92783 -338.99468 0 128600 -338.99471 -338.99471 0.38376856 -1.4068307 -3.8064162 6.3645526 -338.99471 0 128700 -338.99471 -338.99471 -0.25981495 0.14989361 0.6402691 -1.5696076 -338.99471 0 128800 -338.99471 -338.99471 -0.18351307 0.095475644 0.28662263 -0.93263748 -338.99471 0 128900 -338.99471 -338.99471 0.29579483 0.30498788 0.46005367 0.12234293 -338.99471 0 129000 -338.99471 -338.99471 0.028098908 0.11079854 0.094541273 -0.12104309 -338.99471 0 129100 -338.99471 -338.99471 -0.14807296 -0.13931901 -0.14683791 -0.15806195 -338.99471 0 129200 -338.99471 -338.99471 0.024666234 0.037188728 -0.028311716 0.065121692 -338.99471 0 129279 -338.99471 -338.99471 -0.00036576525 -0.0010279843 -0.0015244015 0.00145509 -338.99471 0 Loop time of 30.5824 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.994152884 -338.994708877 -338.994708877 Force two-norm initial, final = 0.689089 3.65199e-06 Force max component initial, final = 0.494129 1.80942e-06 Final line search alpha, max atom move = 1 1.80942e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.552 | 27.552 | 27.552 | 0.0 | 90.09 Neigh | 1.056 | 1.056 | 1.056 | 0.0 | 3.45 Comm | 0.56019 | 0.56019 | 0.56019 | 0.0 | 1.83 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.01 Other | | 1.412 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 129279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129279 -338.95034 -338.95034 52.277488 -404.11622 293.73697 267.21171 -338.95034 0 129300 -338.95097 -338.95097 -43.552048 -64.193132 -34.296477 -32.166534 -338.95097 0 129400 -338.95104 -338.95104 -2.3661744 -3.85798 -3.3004651 0.059922091 -338.95104 0 129500 -338.95104 -338.95104 0.31054159 -0.59305638 1.5687307 -0.044049573 -338.95104 0 129600 -338.95104 -338.95104 0.23022457 0.40720415 0.37101783 -0.087548268 -338.95104 0 129700 -338.95104 -338.95104 0.13033356 0.11741305 0.20622198 0.067365653 -338.95104 0 129800 -338.95104 -338.95104 -0.092077664 -0.091597007 -0.07662871 -0.10800727 -338.95104 0 129900 -338.95104 -338.95104 -0.063951632 -0.0064530489 -0.016384754 -0.16901709 -338.95104 0 130000 -338.95104 -338.95104 -0.04806286 -0.32297194 0.0026986902 0.17608467 -338.95104 0 130100 -338.95104 -338.95104 0.0024426832 -0.0036577799 -0.013897573 0.024883402 -338.95104 0 130108 -338.95104 -338.95104 -0.01203195 -0.0024421546 -0.011609688 -0.022044007 -338.95104 0 Loop time of 30.3203 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.950338703 -338.951038473 -338.951038473 Force two-norm initial, final = 0.679685 3.13448e-05 Force max component initial, final = 0.479828 2.61714e-05 Final line search alpha, max atom move = 1 2.61714e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 92.81 Neigh | 0.34359 | 0.34359 | 0.34359 | 0.0 | 1.13 Comm | 0.57732 | 0.57732 | 0.57732 | 0.0 | 1.90 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.022639 | 0.022639 | 0.022639 | 0.0 | 0.07 Other | | 1.236 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130108 -338.90559 -338.90559 54.592235 -364.04116 251.89645 275.92142 -338.90559 0 130200 -338.90628 -338.90628 -1.2086949 -1.3274435 -1.2818021 -1.016839 -338.90628 0 130300 -338.90628 -338.90628 0.95097677 0.75823527 0.13123242 1.9634626 -338.90628 0 130400 -338.90628 -338.90628 -0.0071298881 -0.0067724481 -0.088715012 0.074097796 -338.90628 0 130500 -338.90628 -338.90628 -0.0049913028 0.00097152937 -0.0081875132 -0.0077579246 -338.90628 0 130600 -338.90628 -338.90628 0.0043794731 -0.0063299272 0.0051517779 0.014316569 -338.90628 0 130700 -338.90628 -338.90628 -0.011374344 -0.015945933 -0.010776831 -0.0074002699 -338.90628 0 130800 -338.90628 -338.90628 0.00061101214 -0.00052798091 0.00072570751 0.0016353098 -338.90628 0 130900 -338.90628 -338.90628 -5.4857098e-08 2.0958915e-07 -2.9453478e-07 -7.9625667e-08 -338.90628 0 130971 -338.90628 -338.90628 -7.0330561e-09 -5.946982e-08 1.8563154e-08 1.9807497e-08 -338.90628 0 Loop time of 31.5119 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.905589748 -338.906281075 -338.906281075 Force two-norm initial, final = 0.627349 7.89826e-11 Force max component initial, final = 0.432277 7.06463e-11 Final line search alpha, max atom move = 1 7.06463e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.958 | 28.958 | 28.958 | 0.0 | 91.89 Neigh | 0.43932 | 0.43932 | 0.43932 | 0.0 | 1.39 Comm | 0.63399 | 0.63399 | 0.63399 | 0.0 | 2.01 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.043131 | 0.043131 | 0.043131 | 0.0 | 0.14 Other | | 1.437 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 41 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 : 130971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130971 -338.86539 -338.86539 49.694599 -301.80018 201.35228 249.53169 -338.86539 0 131000 -338.86589 -338.86589 20.617248 -23.342624 38.925482 46.268886 -338.86589 0 131100 -338.86593 -338.86593 0.71511033 -0.089566915 1.8303812 0.40451671 -338.86593 0 131200 -338.86593 -338.86593 -0.96257691 -0.43788713 -0.23975057 -2.210093 -338.86593 0 131300 -338.86593 -338.86593 0.12557688 0.12046697 -0.46613552 0.72239919 -338.86593 0 131400 -338.86593 -338.86593 -0.023445144 -0.0034837227 -0.053234554 -0.013617154 -338.86593 0 131500 -338.86593 -338.86593 -0.0059800129 -0.0089868832 -0.0066419556 -0.0023111998 -338.86593 0 131600 -338.86593 -338.86593 -0.00095166365 -0.0012868613 -0.0011943277 -0.00037380192 -338.86593 0 131652 -338.86593 -338.86593 -0.00011983596 -0.00014205164 0.00022275613 -0.00044021237 -338.86593 0 Loop time of 24.9996 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865392024 -338.865933049 -338.865933049 Force two-norm initial, final = 0.530525 7.28919e-07 Force max component initial, final = 0.3584 5.22726e-07 Final line search alpha, max atom move = 1 5.22726e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.069 | 23.069 | 23.069 | 0.0 | 92.28 Neigh | 0.45038 | 0.45038 | 0.45038 | 0.0 | 1.80 Comm | 0.45525 | 0.45525 | 0.45525 | 0.0 | 1.82 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.09 Other | | 1.002 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131652 -338.83392 -338.83392 38.466123 -224.25083 144.89779 194.75141 -338.83392 0 131700 -338.83423 -338.83423 0.89129591 -0.3922098 1.9654585 1.1006391 -338.83423 0 131800 -338.83424 -338.83424 1.1624059 0.8095337 1.1833094 1.4943746 -338.83424 0 131900 -338.83424 -338.83424 0.45063135 0.6863954 0.66913625 -0.0036375904 -338.83424 0 132000 -338.83424 -338.83424 0.28977002 0.18374976 0.17618844 0.50937187 -338.83424 0 132100 -338.83424 -338.83424 0.12750154 0.10826922 0.044004981 0.23023043 -338.83424 0 132200 -338.83424 -338.83424 -0.056956524 -0.10667871 -0.064332635 0.00014177158 -338.83424 0 132300 -338.83424 -338.83424 0.00239173 0.0080928984 0.0023320669 -0.0032497753 -338.83424 0 132400 -338.83424 -338.83424 1.1580469e-05 -2.1239363e-05 -0.00022225048 0.00027823125 -338.83424 0 132500 -338.83424 -338.83424 2.2760928e-09 -9.2032367e-09 1.8375183e-08 -2.3436674e-09 -338.83424 0 132600 -338.83424 -338.83424 -7.6516911e-10 -3.0421317e-09 3.8878857e-09 -3.1412614e-09 -338.83424 0 132610 -338.83424 -338.83424 4.1881669e-09 1.4560264e-08 -1.873354e-09 -1.2240877e-10 -338.83424 0 Loop time of 34.9559 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.833918628 -338.834244584 -338.834244584 Force two-norm initial, final = 0.398715 1.87958e-11 Force max component initial, final = 0.266326 1.72964e-11 Final line search alpha, max atom move = 1 1.72964e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.067 | 32.067 | 32.067 | 0.0 | 91.74 Neigh | 0.44726 | 0.44726 | 0.44726 | 0.0 | 1.28 Comm | 0.57469 | 0.57469 | 0.57469 | 0.0 | 1.64 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0024941 | 0.0024941 | 0.0024941 | 0.0 | 0.01 Other | | 1.864 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 132610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132610 -338.81407 -338.81407 25.452653 -136.89639 87.929627 125.32472 -338.81407 0 132700 -338.8142 -338.8142 -2.8646799 -2.9194456 0.39557421 -6.0701683 -338.8142 0 132800 -338.8142 -338.8142 0.30885529 0.44713912 0.17020204 0.30922471 -338.8142 0 132900 -338.8142 -338.8142 0.29807714 0.33755432 0.39716377 0.15951333 -338.8142 0 133000 -338.8142 -338.8142 0.0038754351 0.010725968 0.0082616557 -0.0073613183 -338.8142 0 133100 -338.8142 -338.8142 -0.024520104 -0.031442085 -0.0087202195 -0.033398009 -338.8142 0 133142 -338.8142 -338.8142 -0.0025313097 -0.0029310144 -0.00057470251 -0.0040882121 -338.8142 0 Loop time of 19.3666 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.814066231 -338.814198388 -338.814198388 Force two-norm initial, final = 0.248001 9.02374e-06 Force max component initial, final = 0.162591 4.85534e-06 Final line search alpha, max atom move = 1 4.85534e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 92.94 Neigh | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.75 Comm | 0.31215 | 0.31215 | 0.31215 | 0.0 | 1.61 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.9096 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133142 -338.80753 -338.80753 7.8764961 -45.244602 28.187246 40.686844 -338.80753 0 133200 -338.80755 -338.80755 -0.12308418 -0.20429045 -0.62943242 0.46447033 -338.80755 0 133300 -338.80755 -338.80755 0.37282889 0.76154189 0.60037001 -0.24342523 -338.80755 0 133400 -338.80755 -338.80755 0.10164486 0.29444372 0.15963453 -0.14914367 -338.80755 0 133500 -338.80755 -338.80755 -0.0098123192 -0.0060346006 -0.015240311 -0.0081620464 -338.80755 0 133600 -338.80755 -338.80755 0.0032983125 0.0025823417 0.0057384734 0.0015741225 -338.80755 0 133692 -338.80755 -338.80755 -0.0024162313 -0.001428374 -0.0033146879 -0.0025056319 -338.80755 0 Loop time of 20.0049 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.807532742 -338.807550696 -338.807550696 Force two-norm initial, final = 0.0813907 6.32717e-06 Force max component initial, final = 0.0537386 3.93692e-06 Final line search alpha, max atom move = 1 3.93692e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.633 | 18.633 | 18.633 | 0.0 | 93.14 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.58 Comm | 0.28951 | 0.28951 | 0.28951 | 0.0 | 1.45 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.9639 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133692 -338.81483 -338.81483 -10.11397 48.440183 -32.919866 -45.862227 -338.81483 0 133700 -338.81485 -338.81485 -2.4747825 -6.1530933 -4.341249 3.0699947 -338.81485 0 133800 -338.81485 -338.81485 0.5062338 0.25225627 2.0963366 -0.82989149 -338.81485 0 133900 -338.81486 -338.81486 0.19668329 -0.029315746 -0.34026498 0.95963061 -338.81486 0 134000 -338.81486 -338.81486 0.0096915887 0.082734541 -0.067280285 0.01362051 -338.81486 0 134100 -338.81486 -338.81486 -0.048241694 -0.045080937 -0.056794191 -0.042849956 -338.81486 0 134200 -338.81486 -338.81486 0.0019547148 0.0065925305 0.024869661 -0.025598047 -338.81486 0 134254 -338.81486 -338.81486 -0.020187662 -0.016783951 -0.018939889 -0.024839145 -338.81486 0 Loop time of 20.51 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.814833477 -338.814855062 -338.814855062 Force two-norm initial, final = 0.0902233 4.67191e-05 Force max component initial, final = 0.0575347 2.9503e-05 Final line search alpha, max atom move = 1 2.9503e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 93.02 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.79 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 1.60 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.9399 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 134254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134254 -338.83536 -338.83536 -25.963442 140.82958 -90.525634 -128.19427 -338.83536 0 134300 -338.83549 -338.83549 4.1642042 13.930135 -3.6061344 2.1686122 -338.83549 0 134400 -338.8355 -338.8355 1.4602232 0.43252154 1.4464847 2.5016635 -338.8355 0 134500 -338.8355 -338.8355 -0.11106225 -0.38990013 0.58561359 -0.5289002 -338.8355 0 134600 -338.8355 -338.8355 0.24124599 0.082559632 -0.043517877 0.6846962 -338.8355 0 134700 -338.8355 -338.8355 -0.11262591 -0.22606043 -0.04857143 -0.063245868 -338.8355 0 134800 -338.8355 -338.8355 -0.063435044 -0.010810239 0.041019634 -0.22051453 -338.8355 0 134900 -338.8355 -338.8355 -0.023427393 0.037973119 -0.045979489 -0.062275808 -338.8355 0 135000 -338.8355 -338.8355 0.002861899 0.0048363548 -0.0040525754 0.0078019177 -338.8355 0 135028 -338.8355 -338.8355 -0.0008672256 -0.0019155525 -0.00063932078 -4.6803565e-05 -338.8355 0 Loop time of 28.419 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.835356706 -338.83549639 -338.83549639 Force two-norm initial, final = 0.254594 6.81525e-06 Force max component initial, final = 0.167268 2.27481e-06 Final line search alpha, max atom move = 1 2.27481e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.491 | 26.491 | 26.491 | 0.0 | 93.22 Neigh | 0.32664 | 0.32664 | 0.32664 | 0.0 | 1.15 Comm | 0.45577 | 0.45577 | 0.45577 | 0.0 | 1.60 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.143 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135028 -338.86734 -338.86734 -40.415691 223.8744 -147.93221 -197.18926 -338.86734 0 135100 -338.86766 -338.86766 2.3407192 5.5842617 -5.9889117 7.4268075 -338.86766 0 135200 -338.86767 -338.86767 -3.3688875 -2.6842234 -6.4984012 -0.92403778 -338.86767 0 135300 -338.86767 -338.86767 0.40757596 0.72045929 -0.073323585 0.57559218 -338.86767 0 135400 -338.86767 -338.86767 0.095412675 -0.054134891 0.11726508 0.22310783 -338.86767 0 135500 -338.86767 -338.86767 0.10760274 -0.027258602 0.076550839 0.27351598 -338.86767 0 135600 -338.86767 -338.86767 -0.024914598 -0.017681986 -0.029243987 -0.027817822 -338.86767 0 135700 -338.86767 -338.86767 0.0062562146 0.0071491296 0.0023799205 0.0092395936 -338.86767 0 135800 -338.86767 -338.86767 -8.6886938e-06 -8.6027482e-06 -8.9764731e-06 -8.48686e-06 -338.86767 0 135878 -338.86767 -338.86767 -9.4703039e-08 -9.885896e-08 -7.5983536e-08 -1.0926662e-07 -338.86767 0 Loop time of 31.6256 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.867340445 -338.867674618 -338.867674618 Force two-norm initial, final = 0.401684 2.18676e-10 Force max component initial, final = 0.265893 1.29783e-10 Final line search alpha, max atom move = 1 1.29783e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.84 | 28.84 | 28.84 | 0.0 | 91.19 Neigh | 0.76537 | 0.76537 | 0.76537 | 0.0 | 2.42 Comm | 0.50162 | 0.50162 | 0.50162 | 0.0 | 1.59 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 1.516 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 135878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135878 -338.90778 -338.90778 -51.498903 296.82319 -201.92303 -249.39687 -338.90778 0 135900 -338.90826 -338.90826 -15.500585 -20.27332 -20.774926 -5.4535085 -338.90826 0 136000 -338.90831 -338.90831 -8.0536357 -4.7409982 -6.8927585 -12.52715 -338.90831 0 136100 -338.90832 -338.90832 0.16806762 -0.12207317 -0.80628047 1.4325565 -338.90832 0 136200 -338.90832 -338.90832 -0.91058208 -0.7067602 -0.98295326 -1.0420328 -338.90832 0 136300 -338.90832 -338.90832 -0.03329127 -0.061969553 -0.046741087 0.0088368287 -338.90832 0 136400 -338.90832 -338.90832 0.0010108089 -0.021609437 0.004605763 0.020036101 -338.90832 0 136500 -338.90832 -338.90832 0.0013470699 0.0068010831 -0.00058578687 -0.0021740864 -338.90832 0 136600 -338.90832 -338.90832 0.00018032924 0.00024995236 0.00011825659 0.00017277878 -338.90832 0 136673 -338.90832 -338.90832 6.0890349e-07 6.2349228e-07 7.0254578e-07 5.006724e-07 -338.90832 0 Loop time of 30.1456 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.907777319 -338.908319369 -338.908319369 Force two-norm initial, final = 0.526566 1.27199e-09 Force max component initial, final = 0.352513 8.34448e-10 Final line search alpha, max atom move = 1 8.34448e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.359 | 27.359 | 27.359 | 0.0 | 90.75 Neigh | 0.95311 | 0.95311 | 0.95311 | 0.0 | 3.16 Comm | 0.54256 | 0.54256 | 0.54256 | 0.0 | 1.80 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.289 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136673 -338.9524 -338.9524 -54.190983 357.39545 -248.85588 -271.11252 -338.9524 0 136700 -338.95301 -338.95301 9.5154952 0.19974667 12.899631 15.447108 -338.95301 0 136800 -338.95308 -338.95308 -0.9609824 -4.6459316 0.38691942 1.376065 -338.95308 0 136900 -338.95308 -338.95308 0.10603019 -0.10885473 1.3841946 -0.95724928 -338.95308 0 137000 -338.95308 -338.95308 -0.13939627 -0.95104765 -0.18204962 0.71490845 -338.95308 0 137100 -338.95308 -338.95308 -0.31628319 -0.25928564 -0.26309133 -0.42647261 -338.95308 0 137200 -338.95308 -338.95308 0.0050374255 -0.003946334 0.0025001618 0.016558449 -338.95308 0 137219 -338.95308 -338.95308 -0.010009393 -0.015874254 -0.017816214 0.0036622892 -338.95308 0 Loop time of 20.7296 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952398306 -338.953077737 -338.953077737 Force two-norm initial, final = 0.616828 2.99844e-05 Force max component initial, final = 0.424419 2.11605e-05 Final line search alpha, max atom move = 1 2.11605e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 91.32 Neigh | 0.65808 | 0.65808 | 0.65808 | 0.0 | 3.17 Comm | 0.43212 | 0.43212 | 0.43212 | 0.0 | 2.08 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.10 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.6868 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 137219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137219 -338.99568 -338.99568 -51.923826 395.21783 -290.3657 -260.6236 -338.99568 0 137300 -338.99634 -338.99634 -0.59634452 10.495625 -6.1754461 -6.1092128 -338.99634 0 137400 -338.99636 -338.99636 1.048076 1.2406536 1.5098791 0.39369516 -338.99636 0 137500 -338.99636 -338.99636 -0.04480536 -0.3623289 0.75074581 -0.522833 -338.99636 0 137600 -338.99636 -338.99636 0.11031156 0.13438873 0.24525953 -0.048713578 -338.99636 0 137700 -338.99636 -338.99636 -0.0094454014 -0.0057540121 -0.005418641 -0.017163551 -338.99636 0 137800 -338.99636 -338.99636 -0.013865947 -0.021301409 -0.016964976 -0.0033314567 -338.99636 0 137900 -338.99636 -338.99636 -1.1304147e-05 8.9209109e-07 5.6682844e-05 -9.1487376e-05 -338.99636 0 138000 -338.99636 -338.99636 -6.9997837e-09 -1.4163915e-09 -1.3775902e-08 -5.8070571e-09 -338.99636 0 138100 -338.99636 -338.99636 -1.560662e-08 -2.1479219e-08 -1.0303966e-08 -1.5036675e-08 -338.99636 0 138200 -338.99636 -338.99636 4.7802109e-09 -9.0287959e-09 1.220729e-08 1.1162139e-08 -338.99636 0 138215 -338.99636 -338.99636 -2.7263376e-09 5.8832953e-11 -5.8746994e-09 -2.3631464e-09 -338.99636 0 Loop time of 37.1503 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.995684552 -338.996361121 -338.996361121 Force two-norm initial, final = 0.666061 7.98035e-12 Force max component initial, final = 0.469292 6.97724e-12 Final line search alpha, max atom move = 1 6.97724e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.299 | 34.299 | 34.299 | 0.0 | 92.32 Neigh | 0.72119 | 0.72119 | 0.72119 | 0.0 | 1.94 Comm | 0.8113 | 0.8113 | 0.8113 | 0.0 | 2.18 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.01 Other | | 1.316 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138215 -339.03104 -339.03104 -44.771004 406.44946 -325.20631 -215.55617 -339.03104 0 138300 -339.03156 -339.03156 1.4023681 3.0518089 7.8452823 -6.6899869 -339.03156 0 138400 -339.03157 -339.03157 -0.81548353 -2.7984367 -0.26728921 0.61927533 -339.03157 0 138500 -339.03157 -339.03157 0.0020537964 -0.13521966 -1.0628119 1.2041929 -339.03157 0 138600 -339.03157 -339.03157 -0.14235469 -0.33613479 -0.022666696 -0.068262585 -339.03157 0 138700 -339.03157 -339.03157 -0.20741778 -0.053992268 -0.38425013 -0.18401093 -339.03157 0 138800 -339.03157 -339.03157 0.02252658 0.036987421 0.0071988458 0.023393475 -339.03157 0 138900 -339.03157 -339.03157 -0.047820378 0.016474902 -0.066000769 -0.093935266 -339.03157 0 139000 -339.03157 -339.03157 -0.00018587471 -0.00019789889 -0.00012933563 -0.00023038961 -339.03157 0 139048 -339.03157 -339.03157 -1.6949678e-06 -1.8656698e-06 -1.735552e-06 -1.4836816e-06 -339.03157 0 Loop time of 31.0751 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.031041757 -339.031568922 -339.031568922 Force two-norm initial, final = 0.673333 3.53371e-09 Force max component initial, final = 0.482593 2.21415e-09 Final line search alpha, max atom move = 1 2.21415e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.332 | 28.332 | 28.332 | 0.0 | 91.17 Neigh | 0.71548 | 0.71548 | 0.71548 | 0.0 | 2.30 Comm | 0.62161 | 0.62161 | 0.62161 | 0.0 | 2.00 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.07 Other | | 1.383 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 139048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139048 -339.05135 -339.05135 -23.181893 394.20174 -343.72134 -120.02608 -339.05135 0 139100 -339.05164 -339.05164 -2.6909729 16.663017 -8.6174044 -16.118532 -339.05164 0 139200 -339.05165 -339.05165 -0.036248663 -0.40934213 -0.063642658 0.3642388 -339.05165 0 139300 -339.05165 -339.05165 -0.1863441 -0.51625212 -0.029440262 -0.013339923 -339.05165 0 139400 -339.05165 -339.05165 0.31297254 0.74124786 0.4318712 -0.23420143 -339.05165 0 139500 -339.05165 -339.05165 0.051234858 -0.013212152 -0.035762667 0.20267939 -339.05165 0 139600 -339.05165 -339.05165 -0.0080416873 -0.0088194649 -0.0080378801 -0.0072677169 -339.05165 0 139700 -339.05165 -339.05165 -0.0055717709 -0.0031047694 -0.0035727541 -0.010037789 -339.05165 0 139800 -339.05165 -339.05165 0.0092875591 0.0089236697 0.0021181561 0.016820852 -339.05165 0 139900 -339.05165 -339.05165 -2.4827775e-06 -1.8625275e-06 -3.2246939e-06 -2.3611111e-06 -339.05165 0 140000 -339.05165 -339.05165 -1.4028376e-08 -3.030577e-09 -2.6239911e-08 -1.2814641e-08 -339.05165 0 140003 -339.05165 -339.05165 -5.2015105e-09 -1.854779e-08 -5.2396944e-09 8.1829529e-09 -339.05165 0 Loop time of 35.1953 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.051354954 -339.051645967 -339.051645967 Force two-norm initial, final = 0.638691 3.20586e-11 Force max component initial, final = 0.468023 2.20117e-11 Final line search alpha, max atom move = 1 2.20117e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.43 | 32.43 | 32.43 | 0.0 | 92.14 Neigh | 0.39085 | 0.39085 | 0.39085 | 0.0 | 1.11 Comm | 0.50861 | 0.50861 | 0.50861 | 0.0 | 1.45 Output | 0.016919 | 0.016919 | 0.016919 | 0.0 | 0.05 Modify | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 0.01 Other | | 1.846 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140003 -339.04981 -339.04981 2.4811306 349.19259 -351.76348 10.014283 -339.04981 0 140100 -339.04998 -339.04998 -0.81871278 0.73076586 -1.1345346 -2.0523696 -339.04998 0 140200 -339.04998 -339.04998 -0.14059793 0.2716862 -0.69680351 0.0033235214 -339.04998 0 140300 -339.04998 -339.04998 0.045116989 -0.11534075 0.014049269 0.23664245 -339.04998 0 140400 -339.04998 -339.04998 -4.275821e-05 -0.00041496258 -0.00013277616 0.00041946411 -339.04998 0 140500 -339.04998 -339.04998 -7.6952737e-07 -3.3163578e-07 -1.654576e-06 -3.223703e-07 -339.04998 0 140600 -339.04998 -339.04998 -5.0964992e-08 -1.3167116e-08 -4.8539833e-08 -9.1188026e-08 -339.04998 0 140693 -339.04998 -339.04998 -5.8747784e-11 -1.0765235e-09 -2.4917113e-10 1.1494513e-09 -339.04998 0 Loop time of 25.4301 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.049809622 -339.049983347 -339.049983347 Force two-norm initial, final = 0.588789 2.39289e-12 Force max component initial, final = 0.417624 1.36463e-12 Final line search alpha, max atom move = 1 1.36463e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.654 | 23.654 | 23.654 | 0.0 | 93.02 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.45 Comm | 0.46378 | 0.46378 | 0.46378 | 0.0 | 1.82 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 1.196 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140693 -339.02112 -339.02112 35.905332 278.14339 -346.19861 175.77122 -339.02112 0 140700 -339.0214 -339.0214 -33.768419 -42.915429 -42.134645 -16.255181 -339.0214 0 140800 -339.02149 -339.02149 1.7263353 4.171772 1.6856599 -0.67842616 -339.02149 0 140900 -339.02149 -339.02149 -1.4890411 -3.4612209 -1.4075703 0.40166794 -339.02149 0 141000 -339.02149 -339.02149 0.24267602 0.34299579 0.55008372 -0.16505146 -339.02149 0 141100 -339.02149 -339.02149 0.62438029 1.9488202 0.55050397 -0.62618329 -339.02149 0 141200 -339.02149 -339.02149 -0.12021603 -0.16259246 0.0043223376 -0.20237796 -339.02149 0 141296 -339.02149 -339.02149 -0.045208312 -0.01995489 -0.051309971 -0.064360076 -339.02149 0 Loop time of 22.5318 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.021117667 -339.0214927 -339.0214927 Force two-norm initial, final = 0.570816 0.000114741 Force max component initial, final = 0.411012 7.6404e-05 Final line search alpha, max atom move = 1 7.6404e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 91.50 Neigh | 0.43574 | 0.43574 | 0.43574 | 0.0 | 1.93 Comm | 0.45392 | 0.45392 | 0.45392 | 0.0 | 2.01 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.01 Other | | 1.024 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 141296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141296 -338.96273 -338.96273 72.727481 183.55721 -325.87156 360.49679 -338.96273 0 141300 -338.96337 -338.96337 138.11379 -162.64219 304.60199 272.38156 -338.96337 0 141400 -338.96383 -338.96383 0.94171169 1.228582 2.5276605 -0.93110743 -338.96383 0 141500 -338.96383 -338.96383 0.61758727 0.86744584 0.87351268 0.11180328 -338.96383 0 141600 -338.96383 -338.96383 0.40557417 0.19326114 0.37029231 0.65316905 -338.96383 0 141700 -338.96383 -338.96383 -0.05202656 -0.11778837 0.03484509 -0.073136397 -338.96383 0 141800 -338.96383 -338.96383 -0.0028920287 -0.00075688037 -0.0064483595 -0.0014708461 -338.96383 0 141900 -338.96383 -338.96383 -9.2316547e-05 -0.00011602463 -6.8303751e-05 -9.262126e-05 -338.96383 0 142000 -338.96383 -338.96383 -6.9700555e-07 3.6970514e-06 2.2708243e-05 -2.8496311e-05 -338.96383 0 142100 -338.96383 -338.96383 4.3751587e-10 1.9098648e-08 7.1552936e-08 -8.9339036e-08 -338.96383 0 142136 -338.96383 -338.96383 1.5462657e-09 -1.3351633e-09 3.0138797e-09 2.9600805e-09 -338.96383 0 Loop time of 31.4359 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.96272504 -338.96383192 -338.96383192 Force two-norm initial, final = 0.630451 9.47106e-12 Force max component initial, final = 0.428007 3.57973e-12 Final line search alpha, max atom move = 1 3.57973e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.74 | 28.74 | 28.74 | 0.0 | 91.42 Neigh | 0.5813 | 0.5813 | 0.5813 | 0.0 | 1.85 Comm | 0.66454 | 0.66454 | 0.66454 | 0.0 | 2.11 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.01 Other | | 1.447 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 142136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142136 -338.87558 -338.87558 108.98123 75.410505 -295.86649 547.39969 -338.87558 0 142200 -338.87782 -338.87782 -7.6426539 -28.671808 -28.739554 34.483401 -338.87782 0 142300 -338.87789 -338.87789 4.2595223 -0.22373132 5.3440387 7.6582595 -338.87789 0 142400 -338.87789 -338.87789 -0.30612711 -1.0577194 -0.72080133 0.86013941 -338.87789 0 142500 -338.87789 -338.87789 0.36690657 0.52407705 -0.087489738 0.66413241 -338.87789 0 142600 -338.87789 -338.87789 0.19662405 0.23520233 0.56575062 -0.21108081 -338.87789 0 142700 -338.87789 -338.87789 -0.083904823 0.0032754194 -0.25458647 -0.00040341786 -338.87789 0 142800 -338.87789 -338.87789 -0.0022900796 0.035481008 -0.066127434 0.023776187 -338.87789 0 142900 -338.87789 -338.87789 9.1054808e-05 -9.2751974e-05 -0.0001230978 0.0004890142 -338.87789 0 142973 -338.87789 -338.87789 -0.00031301951 -0.00029365113 -0.00031417135 -0.00033123605 -338.87789 0 Loop time of 31.728 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.875579976 -338.877890782 -338.877890782 Force two-norm initial, final = 0.769625 6.45737e-07 Force max component initial, final = 0.649964 3.93222e-07 Final line search alpha, max atom move = 1 3.93222e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.184 | 29.184 | 29.184 | 0.0 | 91.98 Neigh | 0.74876 | 0.74876 | 0.74876 | 0.0 | 2.36 Comm | 0.57922 | 0.57922 | 0.57922 | 0.0 | 1.83 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022754 | 0.022754 | 0.022754 | 0.0 | 0.07 Other | | 1.193 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 142973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142973 -338.76394 -338.76394 140.76743 -33.80532 -258.61114 714.71876 -338.76394 0 143000 -338.76741 -338.76741 28.593687 -28.647607 60.227188 54.20148 -338.76741 0 143100 -338.7677 -338.7677 -2.4091648 -1.4319941 4.0556486 -9.8511489 -338.7677 0 143200 -338.76771 -338.76771 2.2533228 3.4494826 -0.052789966 3.3632758 -338.76771 0 143300 -338.76771 -338.76771 -0.19490703 0.54584238 -1.1540619 0.023498374 -338.76771 0 143400 -338.76771 -338.76771 0.24941166 0.3978003 0.43465277 -0.084218085 -338.76771 0 143500 -338.76771 -338.76771 0.0528226 -0.059136394 0.38663782 -0.16903363 -338.76771 0 143600 -338.76771 -338.76771 -0.062770374 -0.12170653 -0.014892805 -0.051711784 -338.76771 0 143700 -338.76771 -338.76771 -0.00087523376 0.0016716164 -0.0030819272 -0.0012153905 -338.76771 0 143800 -338.76771 -338.76771 9.0052504e-09 1.6552639e-05 -2.9064858e-05 1.2539235e-05 -338.76771 0 143900 -338.76771 -338.76771 6.5224717e-09 -7.3384299e-07 5.7092948e-07 1.8248093e-07 -338.76771 0 144000 -338.76771 -338.76771 -2.5506028e-08 -2.0001678e-08 -2.8552998e-08 -2.7963408e-08 -338.76771 0 144100 -338.76771 -338.76771 -6.5659049e-09 -5.2799049e-09 -8.8551466e-09 -5.5626633e-09 -338.76771 0 144118 -338.76771 -338.76771 -6.8086441e-09 -1.0658164e-08 -5.1770409e-09 -4.5907271e-09 -338.76771 0 Loop time of 43.0393 on 1 procs for 1145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.763941067 -338.767707779 -338.767707779 Force two-norm initial, final = 0.938527 1.52401e-11 Force max component initial, final = 0.848759 1.26605e-11 Final line search alpha, max atom move = 1 1.26605e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 91.60 Neigh | 0.98327 | 0.98327 | 0.98327 | 0.0 | 2.28 Comm | 0.70744 | 0.70744 | 0.70744 | 0.0 | 1.64 Output | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.00 Modify | 0.0030065 | 0.0030065 | 0.0030065 | 0.0 | 0.01 Other | | 1.921 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 144118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144118 -338.63446 -338.63446 165.45355 -133.95234 -218.80694 849.11992 -338.63446 0 144200 -338.63949 -338.63949 13.922636 18.87548 11.781517 11.110912 -338.63949 0 144300 -338.63955 -338.63955 -1.297279 -1.8690642 -1.7826704 -0.24010239 -338.63955 0 144400 -338.63955 -338.63955 -1.0062207 -1.8675884 -0.42595117 -0.72512255 -338.63955 0 144500 -338.63956 -338.63956 -1.0375863 -0.59244459 0.75782548 -3.2781398 -338.63956 0 144600 -338.63956 -338.63956 -0.068917804 0.096815737 -0.18372062 -0.11984853 -338.63956 0 144700 -338.63956 -338.63956 0.056814835 0.075795574 -0.066094556 0.16074349 -338.63956 0 144800 -338.63956 -338.63956 -0.020113284 0.01351078 -0.078518002 0.004667372 -338.63956 0 144900 -338.63956 -338.63956 -0.0052664418 -0.0053838925 -0.0047377702 -0.0056776628 -338.63956 0 145000 -338.63956 -338.63956 0.0042790549 0.0028900338 0.0044673834 0.0054797476 -338.63956 0 145100 -338.63956 -338.63956 -0.0033817674 -0.0026255097 -0.0025339927 -0.0049857998 -338.63956 0 145200 -338.63956 -338.63956 4.5831035e-05 0.00072422579 -0.00062053705 3.3804369e-05 -338.63956 0 145300 -338.63956 -338.63956 4.1807167e-08 8.7095649e-08 9.1438171e-08 -5.311232e-08 -338.63956 0 145349 -338.63956 -338.63956 1.6347184e-08 -2.7892704e-08 6.2260403e-08 1.4673854e-08 -338.63956 0 Loop time of 46.3775 on 1 procs for 1231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.634455852 -338.639558328 -338.639558328 Force two-norm initial, final = 1.09508 8.82323e-11 Force max component initial, final = 1.00857 7.39767e-11 Final line search alpha, max atom move = 1 7.39767e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.092 | 42.092 | 42.092 | 0.0 | 90.76 Neigh | 1.3742 | 1.3742 | 1.3742 | 0.0 | 2.96 Comm | 0.90664 | 0.90664 | 0.90664 | 0.0 | 1.95 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.0033233 | 0.0033233 | 0.0033233 | 0.0 | 0.01 Other | | 2.001 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145349 -338.49476 -338.49476 181.48186 -213.56111 -180.04423 938.05092 -338.49476 0 145400 -338.50055 -338.50055 -7.3083511 8.630315 -82.960815 52.405447 -338.50055 0 145500 -338.50075 -338.50075 -9.102175 -5.491704 -1.0712702 -20.743551 -338.50075 0 145600 -338.50076 -338.50076 1.6081454 0.49276977 0.84267918 3.4889872 -338.50076 0 145700 -338.50076 -338.50076 -0.15625236 -0.24158823 -0.3477181 0.12054925 -338.50076 0 145800 -338.50076 -338.50076 -0.49973824 -1.4086824 0.41386269 -0.50439497 -338.50076 0 145900 -338.50076 -338.50076 -0.026728485 -0.06901812 -0.0057800285 -0.0053873063 -338.50076 0 145972 -338.50076 -338.50076 -0.035808388 -0.019717605 -0.015709818 -0.071997742 -338.50076 0 Loop time of 24.4039 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.494761546 -338.500759754 -338.500759754 Force two-norm initial, final = 1.20776 9.39043e-05 Force max component initial, final = 1.11447 8.55161e-05 Final line search alpha, max atom move = 1 8.55161e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 88.31 Neigh | 1.4239 | 1.4239 | 1.4239 | 0.0 | 5.83 Comm | 0.63221 | 0.63221 | 0.63221 | 0.0 | 2.59 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.038325 | 0.038325 | 0.038325 | 0.0 | 0.16 Other | | 0.7589 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 130 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 : 145972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145972 -338.35229 -338.35229 186.76093 -271.46775 -144.73529 976.48582 -338.35229 0 146000 -338.35803 -338.35803 48.172103 8.3352118 48.562467 87.618629 -338.35803 0 146100 -338.35854 -338.35854 12.363312 22.578002 3.0795674 11.432368 -338.35854 0 146200 -338.35858 -338.35858 0.89674416 -0.61260406 1.8174617 1.4853748 -338.35858 0 146300 -338.35858 -338.35858 -0.20964676 1.7345997 -2.7085115 0.3449715 -338.35858 0 146400 -338.35858 -338.35858 0.27115755 -0.21475658 0.34375306 0.68447615 -338.35858 0 146500 -338.35858 -338.35858 0.12518634 0.26153213 0.3418938 -0.2278669 -338.35858 0 146600 -338.35858 -338.35858 0.016708716 0.28305071 -0.084661479 -0.14826308 -338.35858 0 146700 -338.35858 -338.35858 0.0090094563 0.0082460289 0.0056895289 0.013092811 -338.35858 0 146800 -338.35858 -338.35858 -7.0949643e-05 -0.00024480167 0.0010472429 -0.0010152902 -338.35858 0 146900 -338.35858 -338.35858 0.00025899617 0.00016938931 0.0007802425 -0.00017264331 -338.35858 0 147000 -338.35858 -338.35858 0.00036124184 0.00022128973 0.00047183794 0.00039059786 -338.35858 0 147100 -338.35858 -338.35858 -4.3938817e-06 -6.3969471e-06 -1.0843634e-05 4.0589363e-06 -338.35858 0 147172 -338.35858 -338.35858 3.5931812e-08 3.8495699e-08 5.4931036e-08 1.4368701e-08 -338.35858 0 Loop time of 45.0203 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.352288463 -338.358577785 -338.358577785 Force two-norm initial, final = 1.26242 9.31816e-11 Force max component initial, final = 1.16045 6.52984e-11 Final line search alpha, max atom move = 1 6.52984e-11 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.054 | 41.054 | 41.054 | 0.0 | 91.19 Neigh | 1.1782 | 1.1782 | 1.1782 | 0.0 | 2.62 Comm | 0.88638 | 0.88638 | 0.88638 | 0.0 | 1.97 Output | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.05 Modify | 0.0032434 | 0.0032434 | 0.0032434 | 0.0 | 0.01 Other | | 1.877 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 147172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147172 -338.21353 -338.21353 185.3274 -304.02534 -113.13314 973.14067 -338.21353 0 147200 -338.21894 -338.21894 4.948977 73.153901 -49.168848 -9.1381217 -338.21894 0 147300 -338.21956 -338.21956 -2.7766623 18.046869 -10.066272 -16.310584 -338.21956 0 147400 -338.21956 -338.21956 2.0779763 0.22199512 5.7335291 0.27840482 -338.21956 0 147500 -338.21956 -338.21956 -0.50909291 -1.1514801 0.32829214 -0.70409078 -338.21956 0 147600 -338.21956 -338.21956 0.33086872 0.2336385 0.53502331 0.22394435 -338.21956 0 147700 -338.21956 -338.21956 -0.322114 -0.13796836 -0.0587785 -0.76959513 -338.21956 0 147800 -338.21956 -338.21956 -0.040356124 -0.075863881 0.049099357 -0.094303847 -338.21956 0 147900 -338.21956 -338.21956 -0.0044427127 -0.040070116 0.019580168 0.0071618106 -338.21956 0 148000 -338.21956 -338.21956 -0.0045743426 -0.00081902655 0.00085784537 -0.013761847 -338.21956 0 148100 -338.21956 -338.21956 -0.00016703818 0.00039992139 0.00036646156 -0.0012674975 -338.21956 0 148200 -338.21956 -338.21956 -3.1301802e-05 -1.5451698e-05 -1.6543127e-05 -6.1910581e-05 -338.21956 0 148300 -338.21956 -338.21956 -5.8376725e-09 5.0133391e-07 -3.945639e-07 -1.2428302e-07 -338.21956 0 148308 -338.21956 -338.21956 -8.6377492e-11 -1.5366308e-08 -1.8117644e-08 3.322482e-08 -338.21956 0 Loop time of 42.6184 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.213533121 -338.219564 -338.219564 Force two-norm initial, final = 1.26354 5.40154e-11 Force max component initial, final = 1.15682 3.94872e-11 Final line search alpha, max atom move = 1 3.94872e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.93 | 38.93 | 38.93 | 0.0 | 91.34 Neigh | 1.0895 | 1.0895 | 1.0895 | 0.0 | 2.56 Comm | 0.8304 | 0.8304 | 0.8304 | 0.0 | 1.95 Output | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.00 Modify | 0.0029919 | 0.0029919 | 0.0029919 | 0.0 | 0.01 Other | | 1.765 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 148308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148308 -338.08382 -338.08382 174.62691 -313.5315 -87.213091 924.62531 -338.08382 0 148400 -338.08902 -338.08902 2.5164311 67.013509 -54.449478 -5.0147375 -338.08902 0 148500 -338.08914 -338.08914 1.0816907 -0.72153234 1.9561495 2.010455 -338.08914 0 148600 -338.08914 -338.08914 -0.005691228 -0.18340166 -0.75005877 0.91638674 -338.08914 0 148700 -338.08914 -338.08914 0.14088825 0.82677213 0.2397828 -0.64389018 -338.08914 0 148800 -338.08914 -338.08914 -0.17801909 -0.16151484 -0.48550451 0.11296208 -338.08914 0 148900 -338.08914 -338.08914 -0.27966811 -0.32948518 -0.2302749 -0.27924425 -338.08914 0 149000 -338.08914 -338.08914 0.11487949 0.0079532212 0.17342914 0.1632561 -338.08914 0 149100 -338.08914 -338.08914 -0.030131906 0.040179139 -0.014860221 -0.11571464 -338.08914 0 149200 -338.08914 -338.08914 0.016232479 0.09960313 0.017905057 -0.068810751 -338.08914 0 149300 -338.08914 -338.08914 -0.052339105 -0.039947774 -0.071275648 -0.045793892 -338.08914 0 Loop time of 37.4452 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.083821031 -338.089136684 -338.089136684 Force two-norm initial, final = 1.20653 0.000125939 Force max component initial, final = 1.09947 8.47735e-05 Final line search alpha, max atom move = 1 8.47735e-05 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.024 | 34.024 | 34.024 | 0.0 | 90.86 Neigh | 1.0779 | 1.0779 | 1.0779 | 0.0 | 2.88 Comm | 0.71079 | 0.71079 | 0.71079 | 0.0 | 1.90 Output | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.06 Modify | 0.0026481 | 0.0026481 | 0.0026481 | 0.0 | 0.01 Other | | 1.609 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149300 -337.96721 -337.96721 158.03468 -302.12051 -65.802466 842.02702 -337.96721 0 149400 -337.97151 -337.97151 -6.5249678 -2.1600614 -11.080038 -6.3348036 -337.97151 0 149500 -337.97154 -337.97154 -3.0569495 -2.5589182 -1.0819258 -5.5300044 -337.97154 0 149600 -337.97154 -337.97154 0.079411405 0.37046138 -0.5125479 0.38032074 -337.97154 0 149700 -337.97154 -337.97154 -0.0027069263 -0.011646422 0.04926701 -0.045741367 -337.97154 0 149787 -337.97154 -337.97154 0.010868382 -0.006863192 0.025120517 0.014347822 -337.97154 0 Loop time of 18.7413 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.967213214 -337.971536504 -337.971536504 Force two-norm initial, final = 1.10343 4.16539e-05 Force max component initial, final = 1.00154 2.98856e-05 Final line search alpha, max atom move = 1 2.98856e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.759 | 16.759 | 16.759 | 0.0 | 89.42 Neigh | 0.83916 | 0.83916 | 0.83916 | 0.0 | 4.48 Comm | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.71 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.01 Other | | 0.821 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 149787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149787 -337.86673 -337.86673 136.06007 -274.16342 -48.933191 731.27683 -337.86673 0 149800 -337.86937 -337.86937 72.93603 -30.587535 232.41326 16.982371 -337.86937 0 149900 -337.86993 -337.86993 -4.0378863 -2.4303808 -5.543896 -4.1393821 -337.86993 0 150000 -337.86995 -337.86995 -3.285765 -2.3701819 -1.8232917 -5.6638216 -337.86995 0 150100 -337.86995 -337.86995 -0.067139724 0.73500099 0.34830719 -1.2847274 -337.86995 0 150200 -337.86995 -337.86995 -0.24828722 -0.35159231 -0.034433478 -0.35883586 -337.86995 0 150300 -337.86995 -337.86995 0.037772436 0.033707408 0.046534315 0.033075586 -337.86995 0 150383 -337.86995 -337.86995 -0.012231431 -0.022870488 0.0027814646 -0.01660527 -337.86995 0 Loop time of 22.7267 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.866732956 -337.869951661 -337.869951661 Force two-norm initial, final = 0.962208 3.65647e-05 Force max component initial, final = 0.870049 2.72222e-05 Final line search alpha, max atom move = 1 2.72222e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.525 | 20.525 | 20.525 | 0.0 | 90.31 Neigh | 0.7982 | 0.7982 | 0.7982 | 0.0 | 3.51 Comm | 0.46348 | 0.46348 | 0.46348 | 0.0 | 2.04 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 0.9379 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 150383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150383 -337.78452 -337.78452 112.29677 -231.46305 -34.696462 603.04981 -337.78452 0 150400 -337.78638 -337.78638 31.871669 -27.249764 95.608221 27.25655 -337.78638 0 150500 -337.78668 -337.78668 -1.3989226 0.58708397 3.2889882 -8.0728399 -337.78668 0 150600 -337.78668 -337.78668 0.42631003 -0.32586851 0.81316499 0.7916336 -337.78668 0 150700 -337.78668 -337.78668 0.0099615495 0.38696197 -0.34235374 -0.014723585 -337.78668 0 150800 -337.78668 -337.78668 0.014356333 0.011620615 -0.010143569 0.041591953 -337.78668 0 150900 -337.78668 -337.78668 -0.030081501 0.00042088146 -0.036996812 -0.053668571 -337.78668 0 150992 -337.78668 -337.78668 0.00065832388 -0.0097595632 -0.0015183442 0.013252879 -337.78668 0 Loop time of 22.8807 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.784518239 -337.786683984 -337.786683984 Force two-norm initial, final = 0.795121 2.12087e-05 Force max component initial, final = 0.717659 1.57701e-05 Final line search alpha, max atom move = 1 1.57701e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.615 | 20.615 | 20.615 | 0.0 | 90.10 Neigh | 0.72289 | 0.72289 | 0.72289 | 0.0 | 3.16 Comm | 0.58763 | 0.58763 | 0.58763 | 0.0 | 2.57 Output | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.07 Modify | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.08 Other | | 0.9208 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76390 ave 76390 max 76390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76390 Ave neighs/atom = 658.534 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150992 -337.7221 -337.7221 85.546923 -179.88136 -23.570387 460.09252 -337.7221 0 151000 -337.72307 -337.72307 -155.70661 -195.84966 -169.4278 -101.84237 -337.72307 0 151100 -337.72334 -337.72334 1.9157982 -0.014253834 4.3363351 1.4253134 -337.72334 0 151200 -337.72335 -337.72335 1.3032118 0.41474507 1.3320546 2.1628357 -337.72335 0 151300 -337.72335 -337.72335 0.21198181 -0.20291599 0.2264478 0.61241362 -337.72335 0 151400 -337.72335 -337.72335 -0.16461373 -0.02703126 -0.63918801 0.17237807 -337.72335 0 151500 -337.72335 -337.72335 -0.27152356 -0.4306047 -0.39364515 0.0096791618 -337.72335 0 151600 -337.72335 -337.72335 -0.082002544 -0.053462298 0.076587455 -0.26913279 -337.72335 0 151700 -337.72335 -337.72335 -0.0081740911 -0.033999867 0.010742288 -0.0012646937 -337.72335 0 151800 -337.72335 -337.72335 0.0029395038 0.012182785 -0.0017372215 -0.0016270518 -337.72335 0 151900 -337.72335 -337.72335 1.646168e-05 -1.6890075e-05 2.4303051e-05 4.1972062e-05 -337.72335 0 152000 -337.72335 -337.72335 1.7938586e-06 4.4761424e-07 -2.8229205e-07 5.2162537e-06 -337.72335 0 152100 -337.72335 -337.72335 3.2386383e-08 1.9956057e-07 -5.8027078e-08 -4.437434e-08 -337.72335 0 152200 -337.72335 -337.72335 1.816013e-10 3.0558559e-09 -1.2068097e-09 -1.3042423e-09 -337.72335 0 152201 -337.72335 -337.72335 -5.4176259e-09 -4.6203973e-09 -5.4422131e-09 -6.1902674e-09 -337.72335 0 Loop time of 44.7923 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.722097491 -337.723352603 -337.723352603 Force two-norm initial, final = 0.607772 1.15084e-11 Force max component initial, final = 0.547643 7.36771e-12 Final line search alpha, max atom move = 1 7.36771e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.154 | 41.154 | 41.154 | 0.0 | 91.88 Neigh | 0.75867 | 0.75867 | 0.75867 | 0.0 | 1.69 Comm | 0.63836 | 0.63836 | 0.63836 | 0.0 | 1.43 Output | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.00 Modify | 0.023542 | 0.023542 | 0.023542 | 0.0 | 0.05 Other | | 2.217 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152201 -337.68047 -337.68047 57.032097 -123.03524 -13.579519 307.71105 -337.68047 0 152300 -337.68103 -337.68103 11.735539 9.5926328 18.615788 6.9981965 -337.68103 0 152400 -337.68103 -337.68103 -0.69765549 -1.4263538 -2.316779 1.6501664 -337.68103 0 152500 -337.68103 -337.68103 0.74773233 0.060571341 -0.35020457 2.5328302 -337.68103 0 152600 -337.68103 -337.68103 -0.29590267 -0.17946666 -0.18316328 -0.52507808 -337.68103 0 152700 -337.68103 -337.68103 -0.22455185 -0.029552641 -0.25204707 -0.39205583 -337.68103 0 152800 -337.68103 -337.68103 0.13794395 0.25605015 0.175699 -0.017917309 -337.68103 0 152900 -337.68103 -337.68103 -0.029381307 -0.043207931 0.0042889219 -0.049224913 -337.68103 0 152961 -337.68103 -337.68103 0.019981795 0.010064201 -0.0025302779 0.05241146 -337.68103 0 Loop time of 28.9118 on 1 procs for 760 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 = -337.680467893 -337.681033771 -337.681033771 Force two-norm initial, final = 0.407591 7.01891e-05 Force max component initial, final = 0.366322 6.23918e-05 Final line search alpha, max atom move = 1 6.23918e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.144 | 26.144 | 26.144 | 0.0 | 90.43 Neigh | 0.925 | 0.925 | 0.925 | 0.0 | 3.20 Comm | 0.56956 | 0.56956 | 0.56956 | 0.0 | 1.97 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.0021434 | 0.0021434 | 0.0021434 | 0.0 | 0.01 Other | | 1.271 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152961 -337.66024 -337.66024 27.265168 -60.342247 -6.8722936 149.01004 -337.66024 0 153000 -337.66038 -337.66038 -1.3360904 -0.51479863 -4.2701618 0.77668913 -337.66038 0 153100 -337.66038 -337.66038 -1.1345969 -0.75361658 -2.3031087 -0.34706555 -337.66038 0 153200 -337.66038 -337.66038 -1.1928146 -1.7407306 -1.7316489 -0.10606443 -337.66038 0 153300 -337.66038 -337.66038 0.23360295 0.32204066 -0.13359994 0.51236812 -337.66038 0 153400 -337.66038 -337.66038 0.05487348 -0.030734629 0.2256047 -0.030249631 -337.66038 0 153500 -337.66038 -337.66038 0.074758019 -0.0026852066 0.042064185 0.18489508 -337.66038 0 153600 -337.66038 -337.66038 0.0053576624 0.026446978 -0.0046889119 -0.0056850784 -337.66038 0 153700 -337.66038 -337.66038 0.018626293 0.030033861 0.017864851 0.0079801668 -337.66038 0 153705 -337.66038 -337.66038 -0.010909141 -0.013590479 -0.0060412913 -0.013095652 -337.66038 0 Loop time of 27.6447 on 1 procs for 744 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 = -337.66024135 -337.660384137 -337.660384137 Force two-norm initial, final = 0.198168 3.14915e-05 Force max component initial, final = 0.177411 1.61822e-05 Final line search alpha, max atom move = 1 1.61822e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 92.59 Neigh | 0.36766 | 0.36766 | 0.36766 | 0.0 | 1.33 Comm | 0.59367 | 0.59367 | 0.59367 | 0.0 | 2.15 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.08 Other | | 1.064 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 153705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153705 -337.66169 -337.66169 -2.1525298 1.6916618 2.0898353 -10.239087 -337.66169 0 153800 -337.66171 -337.66171 0.37830441 0.94067305 1.2549549 -1.0607147 -337.66171 0 153900 -337.66171 -337.66171 -0.11375862 0.37206299 0.2197474 -0.93308624 -337.66171 0 154000 -337.66171 -337.66171 -0.32453959 -0.44896838 -0.037190819 -0.48745956 -337.66171 0 154100 -337.66171 -337.66171 -0.14424737 -0.096368426 -0.51600547 0.17963178 -337.66171 0 154200 -337.66171 -337.66171 0.1347569 0.43579543 -0.028475444 -0.0030492823 -337.66171 0 154300 -337.66171 -337.66171 -0.00019306178 0.0013096227 -0.03184854 0.029959732 -337.66171 0 154400 -337.66171 -337.66171 0.0023195742 -0.00031424912 -0.00046211364 0.0077350853 -337.66171 0 154500 -337.66171 -337.66171 1.3091777e-05 -4.2695403e-05 5.3253985e-05 2.871675e-05 -337.66171 0 154600 -337.66171 -337.66171 -1.0228043e-07 -3.200317e-07 -1.6430637e-07 1.7749679e-07 -337.66171 0 154614 -337.66171 -337.66171 3.7233516e-08 2.2362332e-08 8.655433e-08 2.7838872e-09 -337.66171 0 Loop time of 33.4095 on 1 procs for 909 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 = -337.661694853 -337.66170677 -337.66170677 Force two-norm initial, final = 0.0193654 1.43282e-10 Force max component initial, final = 0.0121913 1.03056e-10 Final line search alpha, max atom move = 1 1.03056e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.316 | 31.316 | 31.316 | 0.0 | 93.73 Neigh | 0.076937 | 0.076937 | 0.076937 | 0.0 | 0.23 Comm | 0.51147 | 0.51147 | 0.51147 | 0.0 | 1.53 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.043238 | 0.043238 | 0.043238 | 0.0 | 0.13 Other | | 1.462 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76314 ave 76314 max 76314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76314 Ave neighs/atom = 657.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154614 -337.68482 -337.68482 -30.801544 65.108678 8.8925098 -166.40582 -337.68482 0 154700 -337.685 -337.685 2.0189345 1.4102224 4.5996095 0.046971467 -337.685 0 154800 -337.685 -337.685 -0.54765606 -0.29325938 -0.42902131 -0.92068748 -337.685 0 154900 -337.685 -337.685 0.30472948 0.30182302 0.51633676 0.096028671 -337.685 0 155000 -337.685 -337.685 -0.12988282 -0.31107876 0.24103977 -0.31960946 -337.685 0 155100 -337.685 -337.685 -0.0063501676 0.0024649954 0.024510413 -0.046025912 -337.685 0 155200 -337.685 -337.685 -0.0025991154 -0.0020820673 -0.0068938892 0.0011786104 -337.685 0 155300 -337.685 -337.685 -0.0034216884 -0.0014589512 -0.001746917 -0.007059197 -337.685 0 155400 -337.685 -337.685 2.4009776e-06 8.7291049e-06 -3.6639227e-06 2.1377505e-06 -337.685 0 155459 -337.685 -337.685 1.7840831e-08 2.4585114e-08 1.7646844e-08 1.1290535e-08 -337.685 0 Loop time of 30.9456 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.684821685 -337.684998419 -337.684998419 Force two-norm initial, final = 0.220213 6.36825e-11 Force max component initial, final = 0.198132 2.92695e-11 Final line search alpha, max atom move = 1 2.92695e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 93.04 Neigh | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.67 Comm | 0.49108 | 0.49108 | 0.49108 | 0.0 | 1.59 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.01 Other | | 1.452 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76314 ave 76314 max 76314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76314 Ave neighs/atom = 657.879 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155459 -337.72929 -337.72929 -58.31534 126.36378 16.157438 -317.46724 -337.72929 0 155500 -337.72987 -337.72987 -3.3448563 -21.319962 27.703119 -16.417726 -337.72987 0 155600 -337.72991 -337.72991 0.2441086 0.87246723 -0.44108329 0.30094187 -337.72991 0 155700 -337.72991 -337.72991 -0.41127684 -0.093871374 0.88058623 -2.0205454 -337.72991 0 155800 -337.72991 -337.72991 0.31091453 0.3154073 0.45025003 0.16708626 -337.72991 0 155900 -337.72991 -337.72991 -0.04006379 -0.013835288 -0.065643967 -0.040712115 -337.72991 0 156000 -337.72991 -337.72991 -0.092456379 -0.082500725 -0.12350741 -0.071361002 -337.72991 0 156100 -337.72991 -337.72991 -0.016350332 -0.031149612 -0.038480533 0.020579149 -337.72991 0 156200 -337.72991 -337.72991 -0.0055589886 0.0055594681 -0.036833493 0.014597059 -337.72991 0 156300 -337.72991 -337.72991 -0.0016899487 -0.0074748004 -0.023567251 0.025972205 -337.72991 0 156400 -337.72991 -337.72991 -0.0023017764 0.0020810198 -0.0023883889 -0.0065979602 -337.72991 0 156466 -337.72991 -337.72991 -0.00038654688 -0.00055865535 -0.0022107614 0.0016097761 -337.72991 0 Loop time of 37.3183 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.729291817 -337.729913351 -337.729913351 Force two-norm initial, final = 0.420394 3.67423e-06 Force max component initial, final = 0.377972 2.6319e-06 Final line search alpha, max atom move = 1 2.6319e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.122 | 34.122 | 34.122 | 0.0 | 91.43 Neigh | 0.6838 | 0.6838 | 0.6838 | 0.0 | 1.83 Comm | 0.70956 | 0.70956 | 0.70956 | 0.0 | 1.90 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.023128 | 0.023128 | 0.023128 | 0.0 | 0.06 Other | | 1.779 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76358 ave 76358 max 76358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76358 Ave neighs/atom = 658.259 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 : 156466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156466 -337.79443 -337.79443 -85.563423 180.12174 24.259926 -461.07193 -337.79443 0 156500 -337.79562 -337.79562 5.4786689 26.241444 -18.612818 8.8073806 -337.79562 0 156600 -337.79574 -337.79574 2.0364365 2.1304533 2.7247935 1.2540627 -337.79574 0 156700 -337.79575 -337.79575 -0.53817412 -0.47881745 -1.7999005 0.66419558 -337.79575 0 156800 -337.79575 -337.79575 0.31577629 0.50630194 0.17154082 0.26948611 -337.79575 0 156900 -337.79575 -337.79575 0.03823043 0.048850903 0.1137532 -0.047912811 -337.79575 0 157000 -337.79575 -337.79575 0.0040143775 0.023284775 -0.0012448221 -0.00999682 -337.79575 0 157100 -337.79575 -337.79575 0.0022639476 0.021081529 -0.0078371689 -0.0064525171 -337.79575 0 157200 -337.79575 -337.79575 0.00015668357 -0.0023383776 -0.002119092 0.0049275203 -337.79575 0 157300 -337.79575 -337.79575 -2.5247111e-07 -8.9477681e-07 4.8279292e-07 -3.4542945e-07 -337.79575 0 157350 -337.79575 -337.79575 -2.3644382e-08 -4.8586683e-08 1.7664451e-08 -4.0010914e-08 -337.79575 0 Loop time of 33.0422 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.794428484 -337.795745884 -337.795745884 Force two-norm initial, final = 0.60898 8.23101e-11 Force max component initial, final = 0.548886 5.7824e-11 Final line search alpha, max atom move = 1 5.7824e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.949 | 29.949 | 29.949 | 0.0 | 90.64 Neigh | 1.0199 | 1.0199 | 1.0199 | 0.0 | 3.09 Comm | 0.54012 | 0.54012 | 0.54012 | 0.0 | 1.63 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.01 Other | | 1.53 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157350 -337.87916 -337.87916 -108.88912 228.10748 35.82453 -590.59937 -337.87916 0 157400 -337.88123 -337.88123 -8.6695494 -1.9610564 -19.346876 -4.7007155 -337.88123 0 157500 -337.88136 -337.88136 -5.2018122 -2.9204464 -6.5739014 -6.1110888 -337.88136 0 157600 -337.88136 -337.88136 1.2910326 0.66394432 1.5965559 1.6125976 -337.88136 0 157700 -337.88136 -337.88136 -0.31094384 0.36997217 0.21723937 -1.5200431 -337.88136 0 157800 -337.88136 -337.88136 0.016739487 0.044176965 0.047279926 -0.041238431 -337.88136 0 157900 -337.88136 -337.88136 -0.0005651107 -0.012046475 0.017362552 -0.0070114095 -337.88136 0 158000 -337.88136 -337.88136 -0.00058615098 -0.00038808337 -0.0004981082 -0.00087226137 -337.88136 0 158100 -337.88136 -337.88136 1.2913784e-05 0.00022424224 -0.00018348766 -2.0132297e-06 -337.88136 0 158200 -337.88136 -337.88136 -6.4396529e-08 -1.5024669e-07 -4.779067e-09 -3.8163829e-08 -337.88136 0 158260 -337.88136 -337.88136 6.0833813e-08 1.0611975e-07 -4.8742624e-08 1.2512432e-07 -337.88136 0 Loop time of 33.876 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.879158617 -337.881361782 -337.881361782 Force two-norm initial, final = 0.779376 2.04067e-10 Force max component initial, final = 0.702968 1.48946e-10 Final line search alpha, max atom move = 1 1.48946e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.86 | 30.86 | 30.86 | 0.0 | 91.10 Neigh | 0.67754 | 0.67754 | 0.67754 | 0.0 | 2.00 Comm | 0.89704 | 0.89704 | 0.89704 | 0.0 | 2.65 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.01 Other | | 1.439 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158260 -337.98187 -337.98187 -131.14144 263.80454 48.660594 -705.88945 -337.98187 0 158300 -337.98485 -337.98485 -37.39431 -78.547306 -14.369951 -19.265674 -337.98485 0 158400 -337.98507 -337.98507 -3.972256 -7.1968973 -0.20766587 -4.5122048 -337.98507 0 158500 -337.98508 -337.98508 -1.8688807 -0.89123403 0.6131359 -5.328544 -337.98508 0 158600 -337.98508 -337.98508 0.4713349 0.5868674 0.61503078 0.21210653 -337.98508 0 158700 -337.98508 -337.98508 0.083682765 -0.00048174413 0.095091619 0.15643842 -337.98508 0 158739 -337.98508 -337.98508 -0.0043281626 -0.036080518 0.013132943 0.0099630868 -337.98508 0 Loop time of 18.2748 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.981865325 -337.985080839 -337.985080839 Force two-norm initial, final = 0.928382 6.63704e-05 Force max component initial, final = 0.840023 4.29179e-05 Final line search alpha, max atom move = 1 4.29179e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.245 | 16.245 | 16.245 | 0.0 | 88.90 Neigh | 0.94223 | 0.94223 | 0.94223 | 0.0 | 5.16 Comm | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.82 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.12 Other | | 0.7334 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158739 -338.10029 -338.10029 -149.52343 286.9945 65.637659 -801.20244 -338.10029 0 158800 -338.10431 -338.10431 29.732372 3.3360085 53.920903 31.940203 -338.10431 0 158900 -338.10451 -338.10451 14.515441 5.0377854 27.442083 11.066453 -338.10451 0 159000 -338.10452 -338.10452 -1.1145257 -2.6022708 -0.93084906 0.1895427 -338.10452 0 159100 -338.10452 -338.10452 0.03306766 -0.074098974 -0.070112321 0.24341428 -338.10452 0 159200 -338.10452 -338.10452 0.018776835 -0.19836737 0.052174164 0.20252372 -338.10452 0 159300 -338.10452 -338.10452 0.0063548197 0.010768044 -0.013048897 0.021345313 -338.10452 0 159400 -338.10452 -338.10452 -0.0026349415 -0.017240656 0.0011266983 0.0082091334 -338.10452 0 159483 -338.10452 -338.10452 0.00098854509 0.00093931687 0.0014163197 0.00060999876 -338.10452 0 Loop time of 28.1594 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.100287295 -338.104519114 -338.104519114 Force two-norm initial, final = 1.04979 2.28448e-06 Force max component initial, final = 0.953215 1.68469e-06 Final line search alpha, max atom move = 1 1.68469e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.032 | 25.032 | 25.032 | 0.0 | 88.90 Neigh | 1.2084 | 1.2084 | 1.2084 | 0.0 | 4.29 Comm | 0.63412 | 0.63412 | 0.63412 | 0.0 | 2.25 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.01 Other | | 1.282 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159483 -338.23122 -338.23122 -164.3752 293.00541 84.81044 -870.94145 -338.23122 0 159500 -338.2353 -338.2353 115.86653 104.74151 244.93788 -2.0798015 -338.2353 0 159600 -338.23629 -338.23629 27.490032 4.3449838 75.74059 2.3845229 -338.23629 0 159700 -338.23635 -338.23635 -0.95407074 -0.78360691 -3.2013076 1.1227022 -338.23635 0 159800 -338.23636 -338.23636 -0.40567801 -0.89645135 -1.1747879 0.85420522 -338.23636 0 159900 -338.23636 -338.23636 -0.032910864 -0.19059513 -0.11477496 0.2066375 -338.23636 0 160000 -338.23636 -338.23636 -0.089174651 0.41031046 -0.096112977 -0.58172143 -338.23636 0 160100 -338.23636 -338.23636 -0.022277542 -0.0056172026 -0.023681137 -0.037534285 -338.23636 0 160200 -338.23636 -338.23636 -9.2912468e-05 -6.6078829e-05 -6.2022819e-05 -0.00015063576 -338.23636 0 160300 -338.23636 -338.23636 5.7797121e-07 4.515662e-07 8.6941947e-07 4.1292796e-07 -338.23636 0 160400 -338.23636 -338.23636 -1.4364045e-09 6.7468781e-10 -2.1372619e-09 -2.8466394e-09 -338.23636 0 160407 -338.23636 -338.23636 -1.6295452e-09 -1.8384628e-09 -1.3338289e-09 -1.7163438e-09 -338.23636 0 Loop time of 34.674 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.231223131 -338.23635653 -338.23635653 Force two-norm initial, final = 1.13554 4.51935e-12 Force max component initial, final = 1.03591 2.18551e-12 Final line search alpha, max atom move = 1 2.18551e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.421 | 31.421 | 31.421 | 0.0 | 90.62 Neigh | 0.97298 | 0.97298 | 0.97298 | 0.0 | 2.81 Comm | 0.63316 | 0.63316 | 0.63316 | 0.0 | 1.83 Output | 0.033213 | 0.033213 | 0.033213 | 0.0 | 0.10 Modify | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.01 Other | | 1.611 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 160407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160407 -338.37048 -338.37048 -173.94103 278.64021 108.89573 -909.35903 -338.37048 0 160500 -338.37615 -338.37615 -1.8709849 -11.485526 36.594988 -30.722417 -338.37615 0 160600 -338.37623 -338.37623 -0.57746909 0.42788984 -1.573478 -0.58681907 -338.37623 0 160700 -338.37624 -338.37624 -0.24423505 -0.37349431 0.36575072 -0.72496157 -338.37624 0 160800 -338.37624 -338.37624 -0.12112223 -0.20981071 -0.29209898 0.13854299 -338.37624 0 160900 -338.37624 -338.37624 -0.10700213 -0.02649479 -0.12621701 -0.16829458 -338.37624 0 161000 -338.37624 -338.37624 -0.045667517 -0.11217595 -0.0016237633 -0.023202841 -338.37624 0 161100 -338.37624 -338.37624 0.0058410288 -0.00012840712 0.013364666 0.0042868271 -338.37624 0 161200 -338.37624 -338.37624 2.9627123e-05 3.3314306e-05 2.6058035e-05 2.9509028e-05 -338.37624 0 161300 -338.37624 -338.37624 -2.3370859e-08 -4.0751097e-08 -1.5848921e-08 -1.3512559e-08 -338.37624 0 161327 -338.37624 -338.37624 2.3168021e-08 1.8817697e-08 6.3714476e-08 -1.3028111e-08 -338.37624 0 Loop time of 34.1926 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.370479092 -338.376235597 -338.376235597 Force two-norm initial, final = 1.1788 8.31445e-11 Force max component initial, final = 1.08128 7.57405e-11 Final line search alpha, max atom move = 1 7.57405e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.281 | 31.281 | 31.281 | 0.0 | 91.49 Neigh | 0.77519 | 0.77519 | 0.77519 | 0.0 | 2.27 Comm | 0.66182 | 0.66182 | 0.66182 | 0.0 | 1.94 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.07 Other | | 1.451 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161327 -338.51262 -338.51262 -174.57182 245.07421 138.89174 -907.68142 -338.51262 0 161400 -338.51846 -338.51846 8.9106059 4.7612901 7.5488644 14.421663 -338.51846 0 161500 -338.51855 -338.51855 0.22253808 0.7994953 4.0625302 -4.1944112 -338.51855 0 161600 -338.51855 -338.51855 0.82141583 -0.28993331 -0.18373062 2.9379114 -338.51855 0 161700 -338.51855 -338.51855 0.53590495 0.073078012 1.1620754 0.37256139 -338.51855 0 161800 -338.51855 -338.51855 0.20381767 0.060182101 0.41310834 0.13816256 -338.51855 0 161900 -338.51855 -338.51855 -0.16739235 0.0067420686 -0.2650939 -0.24382521 -338.51855 0 162000 -338.51855 -338.51855 -0.025173518 -0.060679855 0.068203205 -0.083043905 -338.51855 0 162100 -338.51855 -338.51855 0.014046437 0.022402479 0.0011806269 0.018556203 -338.51855 0 162200 -338.51855 -338.51855 -0.0017133742 -0.0016170015 -0.0023502139 -0.0011729074 -338.51855 0 162300 -338.51855 -338.51855 0.0001733781 -0.000205554 0.0011226887 -0.00039700037 -338.51855 0 162400 -338.51855 -338.51855 2.0111421e-05 6.1729897e-05 7.2125909e-05 -7.3521545e-05 -338.51855 0 162494 -338.51855 -338.51855 -1.1575022e-08 -1.2652148e-08 -9.8253365e-09 -1.2247581e-08 -338.51855 0 Loop time of 43.0979 on 1 procs for 1167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.512617052 -338.518548235 -338.518548235 Force two-norm initial, final = 1.17139 2.99557e-11 Force max component initial, final = 1.07897 1.50315e-11 Final line search alpha, max atom move = 1 1.50315e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.631 | 39.631 | 39.631 | 0.0 | 91.95 Neigh | 0.83665 | 0.83665 | 0.83665 | 0.0 | 1.94 Comm | 0.70347 | 0.70347 | 0.70347 | 0.0 | 1.63 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.0031223 | 0.0031223 | 0.0031223 | 0.0 | 0.01 Other | | 1.923 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 162494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162494 -338.65105 -338.65105 -168.02443 191.80157 171.95657 -867.83142 -338.65105 0 162500 -338.65462 -338.65462 -81.632339 -36.908635 -174.86684 -33.121548 -338.65462 0 162600 -338.65661 -338.65661 -0.9626038 7.9358644 -34.795001 23.971326 -338.65661 0 162700 -338.65664 -338.65664 1.0089587 1.8243523 2.3558608 -1.1533368 -338.65664 0 162800 -338.65664 -338.65664 -1.6471694 -2.1519246 -1.4450678 -1.3445158 -338.65664 0 162900 -338.65664 -338.65664 0.3156438 0.30956022 0.35748555 0.27988564 -338.65664 0 163000 -338.65664 -338.65664 0.070495221 0.0013720832 -0.021190069 0.23130365 -338.65664 0 163100 -338.65664 -338.65664 -0.028508763 -0.028639093 -0.021338867 -0.035548329 -338.65664 0 163200 -338.65664 -338.65664 -0.072215279 -0.082136008 -0.062364896 -0.072144933 -338.65664 0 163300 -338.65664 -338.65664 0.00051390721 0.00083403656 0.00039300733 0.00031467775 -338.65664 0 163400 -338.65664 -338.65664 1.8657701e-07 -8.3535016e-07 -5.8148537e-07 1.9765666e-06 -338.65664 0 163499 -338.65664 -338.65664 -6.3174382e-09 -2.8846075e-08 -6.4131149e-10 1.0535072e-08 -338.65664 0 Loop time of 37.2962 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.651054879 -338.656639518 -338.656639518 Force two-norm initial, final = 1.11653 3.98236e-11 Force max component initial, final = 1.03129 3.42628e-11 Final line search alpha, max atom move = 1 3.42628e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.885 | 33.885 | 33.885 | 0.0 | 90.85 Neigh | 1.022 | 1.022 | 1.022 | 0.0 | 2.74 Comm | 0.72863 | 0.72863 | 0.72863 | 0.0 | 1.95 Output | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.06 Modify | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 0.01 Other | | 1.637 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163499 -338.77843 -338.77843 -153.6266 116.2452 208.66864 -785.79363 -338.77843 0 163500 -338.77875 -338.77875 103.94004 94.008785 112.34654 105.46481 -338.77875 0 163600 -338.78312 -338.78312 -4.6945982 2.4438381 -3.2400158 -13.287617 -338.78312 0 163700 -338.78314 -338.78314 0.26146295 -0.90551905 1.0915186 0.59838928 -338.78314 0 163800 -338.78314 -338.78314 0.61184582 -1.5289465 1.420649 1.9438349 -338.78314 0 163900 -338.78314 -338.78314 0.025891671 0.015035179 0.027445823 0.03519401 -338.78314 0 164000 -338.78314 -338.78314 0.017527223 0.12790951 -0.01200896 -0.063318879 -338.78314 0 164100 -338.78314 -338.78314 0.0052647207 0.00061442335 0.0062820936 0.0088976452 -338.78314 0 164200 -338.78314 -338.78314 0.00049688754 -0.0029345446 0.0017089699 0.0027162373 -338.78314 0 164300 -338.78314 -338.78314 7.800545e-09 4.0766255e-08 4.7022139e-08 -6.438676e-08 -338.78314 0 164400 -338.78314 -338.78314 -1.706439e-07 -2.0651782e-07 -1.8291296e-07 -1.2250092e-07 -338.78314 0 164473 -338.78314 -338.78314 -2.3411989e-10 2.1180288e-10 5.1907312e-10 -1.4332357e-09 -338.78314 0 Loop time of 36.3261 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.778434121 -338.783140765 -338.783140765 Force two-norm initial, final = 1.01325 3.48736e-12 Force max component initial, final = 0.933551 1.70317e-12 Final line search alpha, max atom move = 1 1.70317e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.998 | 32.998 | 32.998 | 0.0 | 90.84 Neigh | 0.96967 | 0.96967 | 0.96967 | 0.0 | 2.67 Comm | 0.64925 | 0.64925 | 0.64925 | 0.0 | 1.79 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0026186 | 0.0026186 | 0.0026186 | 0.0 | 0.01 Other | | 1.706 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76418 ave 76418 max 76418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76418 Ave neighs/atom = 658.776 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 : 164473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164473 -338.88736 -338.88736 -129.60316 23.47554 248.125 -660.41001 -338.88736 0 164500 -338.89023 -338.89023 -37.168394 -87.847754 -12.171603 -11.485826 -338.89023 0 164600 -338.89078 -338.89078 1.2619558 1.2662943 1.0417074 1.4778657 -338.89078 0 164700 -338.89079 -338.89079 -0.47762633 -0.71780486 -0.39175901 -0.32331514 -338.89079 0 164800 -338.89079 -338.89079 0.12746383 -0.48702192 0.11905874 0.75035468 -338.89079 0 164900 -338.89079 -338.89079 0.47071798 0.68224619 0.31422373 0.41568401 -338.89079 0 165000 -338.89079 -338.89079 -0.035777164 -0.084463253 0.0066188241 -0.029487064 -338.89079 0 165100 -338.89079 -338.89079 -0.00260249 0.032814339 -0.047325127 0.0067033175 -338.89079 0 165200 -338.89079 -338.89079 -5.2533572e-05 -7.4887766e-05 -5.8497592e-05 -2.4215357e-05 -338.89079 0 165300 -338.89079 -338.89079 1.6072774e-07 1.4406309e-07 1.9991035e-07 1.3820978e-07 -338.89079 0 Loop time of 30.8148 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.887356455 -338.890788909 -338.890788909 Force two-norm initial, final = 0.870051 3.45635e-10 Force max component initial, final = 0.784405 2.37358e-10 Final line search alpha, max atom move = 1 2.37358e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.036 | 28.036 | 28.036 | 0.0 | 90.98 Neigh | 0.83662 | 0.83662 | 0.83662 | 0.0 | 2.71 Comm | 0.63195 | 0.63195 | 0.63195 | 0.0 | 2.05 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.022458 | 0.022458 | 0.022458 | 0.0 | 0.07 Other | | 1.287 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 165300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165300 -338.97146 -338.97146 -100.16475 -82.857346 286.21007 -503.84697 -338.97146 0 165400 -338.97352 -338.97352 -2.6619071 -11.026646 6.3068624 -3.2659378 -338.97352 0 165500 -338.97353 -338.97353 -1.4322798 -0.5299914 -0.46467895 -3.302169 -338.97353 0 165600 -338.97353 -338.97353 -0.71015219 -1.716838 3.8674153 -4.2810338 -338.97353 0 165700 -338.97353 -338.97353 -0.048545698 0.15939636 0.047669693 -0.35270314 -338.97353 0 165800 -338.97353 -338.97353 0.15935673 0.03092487 0.0071630817 0.43998223 -338.97353 0 165900 -338.97353 -338.97353 -0.20165929 -0.16274095 -0.20613532 -0.2361016 -338.97353 0 166000 -338.97353 -338.97353 -0.025928635 -0.019048026 0.0058749244 -0.064612803 -338.97353 0 166100 -338.97353 -338.97353 6.1271217e-07 -1.408744e-06 6.0835495e-08 3.1860451e-06 -338.97353 0 166200 -338.97353 -338.97353 1.4145503e-08 1.6592416e-08 2.2110487e-08 3.7336052e-09 -338.97353 0 166264 -338.97353 -338.97353 -9.9632348e-10 -1.3692899e-09 -3.6081963e-09 1.9885157e-09 -338.97353 0 Loop time of 35.9349 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.971458602 -338.973533548 -338.973533548 Force two-norm initial, final = 0.717893 5.80206e-12 Force max component initial, final = 0.598332 4.28317e-12 Final line search alpha, max atom move = 1 4.28317e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.483 | 32.483 | 32.483 | 0.0 | 90.39 Neigh | 1.0839 | 1.0839 | 1.0839 | 0.0 | 3.02 Comm | 0.68408 | 0.68408 | 0.68408 | 0.0 | 1.90 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.01 Other | | 1.681 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 166264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166264 -339.02672 -339.02672 -65.305731 -189.5782 318.85932 -325.19831 -339.02672 0 166300 -339.02758 -339.02758 28.8578 14.7112 48.772082 23.090119 -339.02758 0 166400 -339.02768 -339.02768 4.8058312 10.548168 1.2095662 2.6597589 -339.02768 0 166500 -339.02769 -339.02769 0.16880374 -0.76274774 0.38531395 0.88384502 -339.02769 0 166600 -339.02769 -339.02769 0.33549391 -0.56527419 0.55149484 1.0202611 -339.02769 0 166700 -339.02769 -339.02769 -0.017145443 -0.082933892 0.039351409 -0.0078538457 -339.02769 0 166800 -339.02769 -339.02769 -0.0058008374 -0.037296121 0.01360036 0.0062932482 -339.02769 0 166900 -339.02769 -339.02769 0.014561195 0.005345733 0.020729351 0.0176085 -339.02769 0 166918 -339.02769 -339.02769 0.00062382022 -0.0021291792 0.013486446 -0.0094858056 -339.02769 0 Loop time of 24.2093 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.026723769 -339.027685541 -339.027685541 Force two-norm initial, final = 0.597598 2.22846e-05 Force max component initial, final = 0.386125 1.60067e-05 Final line search alpha, max atom move = 1 1.60067e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 22.206 | 22.206 | 0.0 | 91.73 Neigh | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.66 Comm | 0.40409 | 0.40409 | 0.40409 | 0.0 | 1.67 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 1.195 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166918 -339.05241 -339.05241 -30.188631 -282.94686 342.59166 -150.21069 -339.05241 0 167000 -339.05272 -339.05272 -6.2607426 -9.1682431 -7.6277157 -1.986269 -339.05272 0 167100 -339.05273 -339.05273 -0.03576699 -0.25444306 -0.43779787 0.58493996 -339.05273 0 167200 -339.05273 -339.05273 -0.60987929 -1.005822 -0.49139841 -0.33241746 -339.05273 0 167300 -339.05273 -339.05273 0.011229039 -0.039538449 0.027271594 0.045953973 -339.05273 0 167400 -339.05273 -339.05273 -0.013798965 -0.0052689802 -0.022389315 -0.013738598 -339.05273 0 167500 -339.05273 -339.05273 0.0022158524 0.0024102608 0.0043507811 -0.00011348465 -339.05273 0 167600 -339.05273 -339.05273 -6.497657e-05 -0.00022586144 3.6059755e-05 -5.12803e-06 -339.05273 0 167700 -339.05273 -339.05273 4.3800421e-10 -8.5477945e-09 4.231282e-09 5.6305252e-09 -339.05273 0 167800 -339.05273 -339.05273 -1.0892754e-08 1.5126237e-08 -1.131835e-08 -3.6486149e-08 -339.05273 0 167831 -339.05273 -339.05273 3.1490542e-10 -6.9714072e-11 -3.9518211e-09 4.9662515e-09 -339.05273 0 Loop time of 33.2628 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.05241303 -339.052730647 -339.052730647 Force two-norm initial, final = 0.559754 1.07412e-11 Force max component initial, final = 0.406747 5.89661e-12 Final line search alpha, max atom move = 1 5.89661e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.792 | 30.792 | 30.792 | 0.0 | 92.57 Neigh | 0.27739 | 0.27739 | 0.27739 | 0.0 | 0.83 Comm | 0.68176 | 0.68176 | 0.68176 | 0.0 | 2.05 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.509 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167831 -339.05127 -339.05127 2.8080095 -355.35549 352.25491 11.524608 -339.05127 0 167900 -339.05143 -339.05143 0.31517944 2.0173492 0.6750258 -1.7468367 -339.05143 0 168000 -339.05143 -339.05143 -0.21593795 -1.4776406 0.061342001 0.76848476 -339.05143 0 168100 -339.05143 -339.05143 0.042051387 -0.051824591 0.020050933 0.15792782 -339.05143 0 168200 -339.05143 -339.05143 -0.12325869 -0.22172456 -0.16313277 0.015081254 -339.05143 0 168300 -339.05143 -339.05143 -0.1866218 -0.1897644 -0.23315049 -0.13695049 -339.05143 0 168400 -339.05143 -339.05143 0.038323746 0.058532031 0.058698816 -0.0022596078 -339.05143 0 168500 -339.05143 -339.05143 -0.00013402227 -5.7213474e-05 -0.00029268454 -5.2168795e-05 -339.05143 0 168600 -339.05143 -339.05143 2.4655216e-07 -8.0718021e-07 2.9113784e-06 -1.3645417e-06 -339.05143 0 168630 -339.05143 -339.05143 -3.2734489e-08 1.5067365e-08 -3.9126681e-08 -7.414415e-08 -339.05143 0 Loop time of 28.9046 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.051265522 -339.051434779 -339.051434779 Force two-norm initial, final = 0.594396 1.08195e-10 Force max component initial, final = 0.421884 8.80264e-11 Final line search alpha, max atom move = 1 8.80264e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.014 | 27.014 | 27.014 | 0.0 | 93.46 Neigh | 0.096574 | 0.096574 | 0.096574 | 0.0 | 0.33 Comm | 0.57312 | 0.57312 | 0.57312 | 0.0 | 1.98 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.01 Other | | 1.219 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168630 -339.02337 -339.02337 33.914568 -3.8385543 -62.713073 168.29533 -339.02337 0 168700 -339.0236 -339.0236 -1.0817721 -0.41298892 -0.51938616 -2.3129414 -339.0236 0 168800 -339.0236 -339.0236 0.32783764 0.42767621 0.1968046 0.3590321 -339.0236 0 168900 -339.0236 -339.0236 -0.0082675679 -0.010537626 -0.086713645 0.072448567 -339.0236 0 169000 -339.0236 -339.0236 -0.004754778 0.005208944 -0.0096941416 -0.0097791364 -339.0236 0 169100 -339.0236 -339.0236 -1.322995e-07 2.2742485e-06 -7.8549483e-07 -1.8856522e-06 -339.0236 0 169170 -339.0236 -339.0236 8.1539334e-09 4.7420349e-08 -9.0793138e-08 6.783459e-08 -339.0236 0 Loop time of 19.9115 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.023367049 -339.023603228 -339.023603228 Force two-norm initial, final = 0.22199 3.51264e-10 Force max component initial, final = 0.199806 1.07805e-10 Final line search alpha, max atom move = 1 1.07805e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 92.07 Neigh | 0.36877 | 0.36877 | 0.36877 | 0.0 | 1.85 Comm | 0.22315 | 0.22315 | 0.22315 | 0.0 | 1.12 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.9863 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 169170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169170 -338.9955 -338.9955 33.615986 -398.36837 327.2459 171.97043 -338.9955 0 169200 -338.99587 -338.99587 -2.5638178 9.6421904 -9.8205256 -7.5131181 -338.99587 0 169300 -338.99589 -338.99589 -0.16137524 -3.1974408 -4.1843441 6.8976591 -338.99589 0 169400 -338.99589 -338.99589 1.9535805 2.8315451 2.8291072 0.20008923 -338.99589 0 169500 -338.99589 -338.99589 -0.7921952 -1.2045465 -0.77170315 -0.40033596 -338.99589 0 169600 -338.99589 -338.99589 0.025429738 -0.043455354 0.016906012 0.10283856 -338.99589 0 169700 -338.99589 -338.99589 -0.016024743 -0.022677807 0.017000266 -0.042396687 -338.99589 0 169800 -338.99589 -338.99589 0.0038949479 0.0041407829 0.005436593 0.0021074677 -338.99589 0 169900 -338.99589 -338.99589 -8.4741808e-05 -9.5735039e-05 -3.301613e-05 -0.00012547425 -338.99589 0 169975 -338.99589 -338.99589 1.2705e-08 5.4782665e-09 4.9644526e-10 3.2140289e-08 -338.99589 0 Loop time of 29.709 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.995497228 -338.995893604 -338.995893604 Force two-norm initial, final = 0.648333 6.38258e-11 Force max component initial, final = 0.47298 3.81574e-11 Final line search alpha, max atom move = 1 3.81574e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 90.50 Neigh | 0.76818 | 0.76818 | 0.76818 | 0.0 | 2.59 Comm | 0.55602 | 0.55602 | 0.55602 | 0.0 | 1.87 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.01 Other | | 1.497 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 169975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169975 -338.95416 -338.95416 53.596482 -410.10796 309.02432 261.87308 -338.95416 0 170000 -338.95477 -338.95477 -14.46847 -81.778157 10.179279 28.19347 -338.95477 0 170100 -338.95482 -338.95482 0.2710479 -0.073700893 -0.13386473 1.0207093 -338.95482 0 170200 -338.95482 -338.95482 -0.0086793595 0.24723007 -0.97341282 0.70014467 -338.95482 0 170300 -338.95482 -338.95482 0.21346408 0.5582694 0.13405717 -0.051934327 -338.95482 0 170400 -338.95482 -338.95482 0.036000943 0.0017872179 0.034320922 0.071894689 -338.95482 0 170427 -338.95482 -338.95482 -0.0024777733 -0.0021941064 -0.0025574406 -0.0026817729 -338.95482 0 Loop time of 16.823 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.954159721 -338.954824532 -338.954824532 Force two-norm initial, final = 0.690602 7.24979e-06 Force max component initial, final = 0.48694 3.18389e-06 Final line search alpha, max atom move = 1 3.18389e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.335 | 15.335 | 15.335 | 0.0 | 91.16 Neigh | 0.52296 | 0.52296 | 0.52296 | 0.0 | 3.11 Comm | 0.29169 | 0.29169 | 0.29169 | 0.0 | 1.73 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.01 Other | | 0.6717 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 170427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170427 -338.90663 -338.90663 58.873675 -396.4195 275.58842 297.45211 -338.90663 0 170500 -338.90741 -338.90741 0.75323617 2.3875836 -6.5913113 6.4634363 -338.90741 0 170600 -338.90743 -338.90743 3.4947823 4.0084967 1.7896667 4.6861833 -338.90743 0 170700 -338.90743 -338.90743 2.0273482 1.4568489 1.474938 3.1502576 -338.90743 0 170800 -338.90743 -338.90743 0.019575863 0.065458815 0.067357294 -0.07408852 -338.90743 0 170900 -338.90743 -338.90743 0.087764883 0.036336403 0.050239187 0.17671906 -338.90743 0 171000 -338.90743 -338.90743 -0.011071604 0.039324935 0.029029616 -0.10156936 -338.90743 0 171100 -338.90743 -338.90743 -0.032690926 -0.034321698 -0.034186603 -0.029564478 -338.90743 0 171200 -338.90743 -338.90743 -0.005392433 -0.023778407 -0.017621492 0.025222599 -338.90743 0 171300 -338.90743 -338.90743 -0.0040239883 -0.006171035 -0.0058472373 -5.3692526e-05 -338.90743 0 171349 -338.90743 -338.90743 -0.0026206751 -0.0020518104 -0.0020922745 -0.0037179402 -338.90743 0 Loop time of 33.8242 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 = -338.906632515 -338.907428291 -338.907428291 Force two-norm initial, final = 0.681656 5.67969e-06 Force max component initial, final = 0.470721 4.41433e-06 Final line search alpha, max atom move = 1 4.41433e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.74 | 30.74 | 30.74 | 0.0 | 90.88 Neigh | 0.68237 | 0.68237 | 0.68237 | 0.0 | 2.02 Comm | 0.62618 | 0.62618 | 0.62618 | 0.0 | 1.85 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.13 Other | | 1.732 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 57 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171349 -338.85937 -338.85937 58.909614 -355.21479 234.80283 297.1408 -338.85937 0 171400 -338.8601 -338.8601 3.2180655 8.9713841 8.0110375 -7.3282252 -338.8601 0 171500 -338.86013 -338.86013 -1.2498164 -2.1947099 -1.2387837 -0.31595563 -338.86013 0 171600 -338.86013 -338.86013 -0.59994497 -0.9091605 -1.4896035 0.59892906 -338.86013 0 171700 -338.86013 -338.86013 -0.025485001 -0.038700055 -0.054974558 0.01721961 -338.86013 0 171800 -338.86013 -338.86013 0.0083711501 0.0051089674 0.014901745 0.0051027378 -338.86013 0 171900 -338.86013 -338.86013 -0.017722377 -0.020893003 -0.015306142 -0.016967987 -338.86013 0 172000 -338.86013 -338.86013 -0.0070081727 -0.0086084849 -0.0070790973 -0.0053369359 -338.86013 0 172100 -338.86013 -338.86013 -0.0028644807 -0.00056614692 -0.01069071 0.0026634145 -338.86013 0 172147 -338.86013 -338.86013 0.012554173 0.0052103422 0.012344639 0.020107536 -338.86013 0 Loop time of 29.4837 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.85937326 -338.860128554 -338.860128554 Force two-norm initial, final = 0.625588 3.02472e-05 Force max component initial, final = 0.421828 2.38759e-05 Final line search alpha, max atom move = 1 2.38759e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.716 | 26.716 | 26.716 | 0.0 | 90.61 Neigh | 0.82445 | 0.82445 | 0.82445 | 0.0 | 2.80 Comm | 0.59816 | 0.59816 | 0.59816 | 0.0 | 2.03 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.01 Other | | 1.342 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172147 -338.81768 -338.81768 51.662663 -294.002 185.99751 262.99248 -338.81768 0 172200 -338.81824 -338.81824 3.1761812 -14.013944 13.16875 10.373737 -338.81824 0 172300 -338.81826 -338.81826 -0.84717003 -2.4640123 -0.77611069 0.69861292 -338.81826 0 172400 -338.81826 -338.81826 -0.35611907 -0.59618224 0.16419226 -0.63636722 -338.81826 0 172500 -338.81826 -338.81826 0.0088374469 0.39421683 0.25592883 -0.62363332 -338.81826 0 172600 -338.81826 -338.81826 -0.008204816 -0.041861797 0.051614418 -0.034367069 -338.81826 0 172700 -338.81826 -338.81826 0.029330928 0.050402547 -0.029819292 0.067409529 -338.81826 0 172782 -338.81826 -338.81826 0.021744339 0.012171829 0.06933379 -0.016272602 -338.81826 0 Loop time of 23.2941 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.817684458 -338.818258693 -338.818258693 Force two-norm initial, final = 0.5263 0.000110526 Force max component initial, final = 0.349168 8.23359e-05 Final line search alpha, max atom move = 1 8.23359e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 92.39 Neigh | 0.35712 | 0.35712 | 0.35712 | 0.0 | 1.53 Comm | 0.41267 | 0.41267 | 0.41267 | 0.0 | 1.77 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.09 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 0.9811 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 172782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172782 -338.78554 -338.78554 41.461001 -215.32103 134.28783 205.4162 -338.78554 0 172800 -338.78585 -338.78585 -5.97651 -15.94279 3.1490774 -5.1358173 -338.78585 0 172900 -338.78588 -338.78588 0.68777659 0.89700943 0.19772261 0.96859771 -338.78588 0 173000 -338.78588 -338.78588 -0.059910519 -0.13019598 -0.58083941 0.53130383 -338.78588 0 173100 -338.78588 -338.78588 -0.050557354 0.56917816 -1.0310706 0.31022042 -338.78588 0 173200 -338.78588 -338.78588 0.022600403 0.10872948 0.04487152 -0.085799791 -338.78588 0 173300 -338.78588 -338.78588 0.0032382328 -0.092071272 -0.010805351 0.11259132 -338.78588 0 173400 -338.78588 -338.78588 0.061180633 0.089229577 0.043505596 0.050806727 -338.78588 0 173408 -338.78588 -338.78588 -0.039514881 -0.032515899 -0.083521567 -0.0025071772 -338.78588 0 Loop time of 22.922 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.785540393 -338.785881792 -338.785881792 Force two-norm initial, final = 0.394449 0.000123956 Force max component initial, final = 0.255742 9.91952e-05 Final line search alpha, max atom move = 1 9.91952e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.05 | 21.05 | 21.05 | 0.0 | 91.83 Neigh | 0.41082 | 0.41082 | 0.41082 | 0.0 | 1.79 Comm | 0.52552 | 0.52552 | 0.52552 | 0.0 | 2.29 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 0.9333 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173408 -338.7657 -338.7657 24.376977 -130.69361 78.021908 125.80263 -338.7657 0 173500 -338.76582 -338.76582 1.0799808 1.419198 3.0457922 -1.2250478 -338.76582 0 173600 -338.76583 -338.76583 -1.6741621 -1.491295 -1.9650835 -1.5661078 -338.76583 0 173700 -338.76583 -338.76583 0.10778373 0.33933504 -0.066657108 0.050673271 -338.76583 0 173800 -338.76583 -338.76583 -0.0092378146 0.01552621 0.0059872812 -0.049226935 -338.76583 0 173858 -338.76583 -338.76583 -0.048950332 -0.058164416 -0.059470771 -0.029215808 -338.76583 0 Loop time of 16.4039 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 = -338.765695041 -338.765825685 -338.765825685 Force two-norm initial, final = 0.238833 0.000139131 Force max component initial, final = 0.155238 7.0637e-05 Final line search alpha, max atom move = 1 7.0637e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 92.27 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.13 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 1.85 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.7764 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 173858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173858 -338.75971 -338.75971 6.6841566 -39.596461 22.33867 37.310261 -338.75971 0 173900 -338.75973 -338.75973 -0.60362058 -2.0187939 2.0456902 -1.837758 -338.75973 0 174000 -338.75973 -338.75973 0.34307572 -0.76394194 0.75777242 1.0353967 -338.75973 0 174100 -338.75973 -338.75973 0.086634307 -0.19006617 -0.33510235 0.78507145 -338.75973 0 174200 -338.75973 -338.75973 0.016693079 0.17030628 -0.15334553 0.033118483 -338.75973 0 174300 -338.75973 -338.75973 0.060355703 0.17232134 0.1452429 -0.13649712 -338.75973 0 174400 -338.75973 -338.75973 0.056674449 0.10865944 0.066928358 -0.005564448 -338.75973 0 174500 -338.75973 -338.75973 -0.09775955 -0.058114415 -0.10705486 -0.12810938 -338.75973 0 174600 -338.75973 -338.75973 0.00026513806 0.00020055309 0.003400125 -0.002805264 -338.75973 0 174700 -338.75973 -338.75973 9.8393729e-05 9.9666545e-05 7.6870532e-05 0.00011864411 -338.75973 0 174800 -338.75973 -338.75973 3.7006426e-06 2.3872076e-05 2.5760232e-06 -1.5346172e-05 -338.75973 0 174900 -338.75973 -338.75973 3.477206e-08 -4.5376125e-08 6.2029456e-08 8.766285e-08 -338.75973 0 174909 -338.75973 -338.75973 -1.5871427e-08 -3.5404676e-09 -2.4053534e-08 -2.002028e-08 -338.75973 0 Loop time of 38.0012 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.759713098 -338.759729067 -338.759729067 Force two-norm initial, final = 0.0716453 1.03837e-10 Force max component initial, final = 0.0470342 2.85715e-11 Final line search alpha, max atom move = 1 2.85715e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.431 | 35.431 | 35.431 | 0.0 | 93.24 Neigh | 0.084816 | 0.084816 | 0.084816 | 0.0 | 0.22 Comm | 0.71866 | 0.71866 | 0.71866 | 0.0 | 1.89 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.06 Other | | 1.743 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174909 -338.76803 -338.76803 -12.688573 51.126177 -33.842447 -55.34945 -338.76803 0 175000 -338.76806 -338.76806 2.1349419 3.4490308 1.271475 1.6843199 -338.76806 0 175100 -338.76806 -338.76806 0.23650278 0.57351148 0.40654157 -0.27054471 -338.76806 0 175200 -338.76806 -338.76806 0.49353356 0.63016574 0.65873628 0.19169865 -338.76806 0 175300 -338.76806 -338.76806 -0.0023906759 -0.0023288358 -0.0021322922 -0.0027108998 -338.76806 0 175400 -338.76806 -338.76806 -9.3413561e-06 -5.8263307e-06 -7.610737e-06 -1.4587e-05 -338.76806 0 175500 -338.76806 -338.76806 5.4945316e-09 -1.4418742e-08 -5.0258737e-08 8.1161074e-08 -338.76806 0 175600 -338.76806 -338.76806 4.9795292e-09 -1.9384322e-09 -4.9378637e-09 2.1814884e-08 -338.76806 0 175634 -338.76806 -338.76806 -7.9739932e-09 -1.1953438e-08 -5.7784186e-09 -6.190123e-09 -338.76806 0 Loop time of 26.3054 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.768033536 -338.76806082 -338.76806082 Force two-norm initial, final = 0.100238 1.74594e-11 Force max component initial, final = 0.0657469 1.4198e-11 Final line search alpha, max atom move = 1 1.4198e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.561 | 24.561 | 24.561 | 0.0 | 93.37 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.43 Comm | 0.35744 | 0.35744 | 0.35744 | 0.0 | 1.36 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.07 Other | | 1.255 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175634 -338.79001 -338.79001 -26.55587 144.32995 -87.009503 -136.98806 -338.79001 0 175700 -338.79016 -338.79016 -0.79279246 -3.1080403 -1.2487856 1.9784486 -338.79016 0 175800 -338.79016 -338.79016 -0.4334743 -0.59126004 -0.8012192 0.092056343 -338.79016 0 175900 -338.79016 -338.79016 -0.30846761 -0.23166817 -0.088139987 -0.60559468 -338.79016 0 176000 -338.79016 -338.79016 0.059825299 0.22828564 0.13092229 -0.17973204 -338.79016 0 176100 -338.79016 -338.79016 0.078116854 0.062368927 0.10477804 0.067203597 -338.79016 0 176200 -338.79016 -338.79016 -0.0039952767 -0.0073582455 -0.0016874467 -0.0029401379 -338.79016 0 176300 -338.79016 -338.79016 0.0064859227 0.010542068 0.015385518 -0.0064698186 -338.79016 0 176400 -338.79016 -338.79016 -1.7926312e-05 0.00023744875 0.00023060258 -0.00052183027 -338.79016 0 176500 -338.79016 -338.79016 -4.0982251e-08 5.851715e-07 -2.5684919e-07 -4.5126906e-07 -338.79016 0 176584 -338.79016 -338.79016 4.1613606e-08 6.7058866e-08 9.2294621e-09 4.8552491e-08 -338.79016 0 Loop time of 34.7222 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.790005812 -338.790163454 -338.790163454 Force two-norm initial, final = 0.262606 9.93197e-11 Force max component initial, final = 0.171439 7.96418e-11 Final line search alpha, max atom move = 1 7.96418e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.318 | 32.318 | 32.318 | 0.0 | 93.07 Neigh | 0.23775 | 0.23775 | 0.23775 | 0.0 | 0.68 Comm | 0.54297 | 0.54297 | 0.54297 | 0.0 | 1.56 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 0.01 Other | | 1.621 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176584 -338.82386 -338.82386 -43.799553 222.51604 -142.13097 -211.78373 -338.82386 0 176600 -338.82416 -338.82416 -6.6147156 -18.372785 28.162751 -29.634112 -338.82416 0 176700 -338.82423 -338.82423 -2.5844819 -2.8764136 -2.2686957 -2.6083364 -338.82423 0 176800 -338.82423 -338.82423 -1.1326525 -1.7928072 0.046825454 -1.6519757 -338.82423 0 176900 -338.82423 -338.82423 0.014071175 0.57605462 -0.51580578 -0.018035316 -338.82423 0 177000 -338.82423 -338.82423 0.013300941 -0.12348985 -0.0023887507 0.16578143 -338.82423 0 177100 -338.82423 -338.82423 0.029315783 0.0038541377 0.030269419 0.053823791 -338.82423 0 177200 -338.82423 -338.82423 0.010817258 0.0091567618 0.0091424617 0.01415255 -338.82423 0 177300 -338.82423 -338.82423 -0.00040764834 0.00059314164 -0.0015821518 -0.00023393486 -338.82423 0 177400 -338.82423 -338.82423 1.1186942e-07 4.2201982e-07 -4.1068702e-07 3.2427547e-07 -338.82423 0 177437 -338.82423 -338.82423 3.8312215e-09 -5.9951778e-09 2.1265433e-08 -3.7765907e-09 -338.82423 0 Loop time of 31.4472 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.823857839 -338.824229889 -338.824229889 Force two-norm initial, final = 0.408916 4.46024e-11 Force max component initial, final = 0.264301 2.52603e-11 Final line search alpha, max atom move = 1 2.52603e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.093 | 29.093 | 29.093 | 0.0 | 92.51 Neigh | 0.3783 | 0.3783 | 0.3783 | 0.0 | 1.20 Comm | 0.55565 | 0.55565 | 0.55565 | 0.0 | 1.77 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 0.01 Other | | 1.417 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 177437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177437 -338.86663 -338.86663 -52.105816 297.9447 -190.42813 -263.83402 -338.86663 0 177500 -338.8672 -338.8672 -0.40047101 -1.7394888 4.0855796 -3.5475038 -338.8672 0 177600 -338.86722 -338.86722 -0.24053341 0.35213041 -1.0403243 -0.033406321 -338.86722 0 177700 -338.86722 -338.86722 -0.30512028 -0.44236434 0.63997394 -1.1129704 -338.86722 0 177800 -338.86722 -338.86722 -0.063171944 -0.28401134 0.24385553 -0.14936002 -338.86722 0 177900 -338.86722 -338.86722 0.081209243 0.089610317 0.086166316 0.067851096 -338.86722 0 178000 -338.86722 -338.86722 0.033000109 -0.0038545098 0.0050466612 0.097808177 -338.86722 0 178100 -338.86722 -338.86722 0.032153498 0.0049747665 0.0078679441 0.083617784 -338.86722 0 178195 -338.86722 -338.86722 -0.017736141 -0.025528888 -0.024599229 -0.0030803072 -338.86722 0 Loop time of 28.2516 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866627918 -338.867224667 -338.867224667 Force two-norm initial, final = 0.532281 4.32193e-05 Force max component initial, final = 0.353871 3.03104e-05 Final line search alpha, max atom move = 1 3.03104e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.704 | 25.704 | 25.704 | 0.0 | 90.98 Neigh | 0.67184 | 0.67184 | 0.67184 | 0.0 | 2.38 Comm | 0.81276 | 0.81276 | 0.81276 | 0.0 | 2.88 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.07 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.01 Other | | 1.04 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178195 -338.9141 -338.9141 -58.148595 352.29549 -237.06059 -289.68068 -338.9141 0 178200 -338.9146 -338.9146 -100.87455 -80.555649 -169.95587 -52.112121 -338.9146 0 178300 -338.91485 -338.91485 0.6835974 5.2813229 0.33642404 -3.5669547 -338.91485 0 178400 -338.91485 -338.91485 -0.10196579 0.15045819 0.033759767 -0.49011533 -338.91485 0 178500 -338.91485 -338.91485 0.72006784 0.9071944 0.67769911 0.57530999 -338.91485 0 178600 -338.91485 -338.91485 0.0511784 0.25628782 0.019223696 -0.12197631 -338.91485 0 178700 -338.91485 -338.91485 -0.048254624 -0.056555633 -0.09961504 0.011406801 -338.91485 0 178800 -338.91485 -338.91485 -0.019745135 -0.041978297 -0.013411598 -0.0038455121 -338.91485 0 178900 -338.91485 -338.91485 -0.00015583956 -0.00013189173 -0.00016061056 -0.0001750164 -338.91485 0 179000 -338.91485 -338.91485 -5.8505015e-07 -1.5558322e-06 3.7539088e-07 -5.7470914e-07 -338.91485 0 179090 -338.91485 -338.91485 -7.6417072e-09 -1.7571788e-08 -1.1844599e-09 -4.1688741e-09 -338.91485 0 Loop time of 33.2022 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914101161 -338.914852859 -338.914852859 Force two-norm initial, final = 0.619144 2.53692e-11 Force max component initial, final = 0.418391 2.08598e-11 Final line search alpha, max atom move = 1 2.08598e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.396 | 30.396 | 30.396 | 0.0 | 91.55 Neigh | 0.67304 | 0.67304 | 0.67304 | 0.0 | 2.03 Comm | 0.65587 | 0.65587 | 0.65587 | 0.0 | 1.98 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0024014 | 0.0024014 | 0.0024014 | 0.0 | 0.01 Other | | 1.474 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 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 : 179090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179090 -338.96078 -338.96078 -56.820277 389.91551 -275.57362 -284.80272 -338.96078 0 179100 -338.96139 -338.96139 42.716742 52.463085 83.581522 -7.8943817 -338.96139 0 179200 -338.96154 -338.96154 -0.65569904 -1.9699026 2.7916419 -2.7888365 -338.96154 0 179300 -338.96154 -338.96154 -0.14613694 -1.1640943 -0.56336027 1.2890437 -338.96154 0 179400 -338.96154 -338.96154 0.42155135 0.98020961 -0.13815294 0.42259739 -338.96154 0 179500 -338.96154 -338.96154 0.039870876 0.043648619 0.060931107 0.015032902 -338.96154 0 179600 -338.96154 -338.96154 -0.0032883688 -0.003852967 -0.0061188614 0.00010672188 -338.96154 0 179700 -338.96154 -338.96154 0.0014640703 0.0014117288 0.0019379964 0.0010424858 -338.96154 0 179800 -338.96154 -338.96154 -1.0279297e-06 -2.0157417e-05 1.7509547e-05 -4.3591889e-07 -338.96154 0 179900 -338.96154 -338.96154 -5.8196988e-09 -2.2767253e-08 -3.0778758e-09 8.3860324e-09 -338.96154 0 179926 -338.96154 -338.96154 -2.1993695e-08 -4.5211213e-08 5.308359e-09 -2.6078232e-08 -338.96154 0 Loop time of 30.9455 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.960776164 -338.961540323 -338.961540323 Force two-norm initial, final = 0.66793 6.94422e-11 Force max component initial, final = 0.463027 5.36642e-11 Final line search alpha, max atom move = 1 5.36642e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.562 | 28.562 | 28.562 | 0.0 | 92.30 Neigh | 0.50381 | 0.50381 | 0.50381 | 0.0 | 1.63 Comm | 0.56615 | 0.56615 | 0.56615 | 0.0 | 1.83 Output | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.07 Modify | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.06 Other | | 1.274 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179926 -339.00014 -339.00014 -47.507768 401.67135 -305.70887 -238.48579 -339.00014 0 180000 -339.00074 -339.00074 -1.7803736 -3.5313331 -8.2188309 6.4090432 -339.00074 0 180100 -339.00075 -339.00075 0.23325981 -0.44153782 0.40056876 0.7407485 -339.00075 0 180200 -339.00075 -339.00075 -0.67751712 -0.58181211 -0.90478992 -0.54594932 -339.00075 0 180300 -339.00075 -339.00075 0.0053091645 -0.15041435 -0.014308967 0.18065082 -339.00075 0 180400 -339.00075 -339.00075 0.0092612178 0.0075283065 0.0081264904 0.012128857 -339.00075 0 180409 -339.00075 -339.00075 0.005137243 0.0018037589 0.0088836486 0.0047243214 -339.00075 0 Loop time of 18.1612 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.000144755 -339.000748763 -339.000748763 Force two-norm initial, final = 0.668396 1.39372e-05 Force max component initial, final = 0.476948 1.05511e-05 Final line search alpha, max atom move = 1 1.05511e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.533 | 16.533 | 16.533 | 0.0 | 91.03 Neigh | 0.52103 | 0.52103 | 0.52103 | 0.0 | 2.87 Comm | 0.24638 | 0.24638 | 0.24638 | 0.0 | 1.36 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.8596 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180409 -339.02504 -339.02504 -30.73192 386.17568 -326.65489 -151.71656 -339.02504 0 180500 -339.02539 -339.02539 3.3257733 3.2317846 7.4993069 -0.75377147 -339.02539 0 180600 -339.02539 -339.02539 0.1972825 0.69759159 -0.039554132 -0.066189958 -339.02539 0 180700 -339.02539 -339.02539 0.014449073 -0.23058249 0.44224249 -0.16831278 -339.02539 0 180800 -339.02539 -339.02539 -0.020869251 -0.16226572 0.085308638 0.014349325 -339.02539 0 180900 -339.02539 -339.02539 -0.010740353 -0.0068716157 -0.0044041377 -0.020945307 -339.02539 0 180964 -339.02539 -339.02539 0.011226737 0.024332191 0.026978672 -0.017630652 -339.02539 0 Loop time of 20.7065 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.025043887 -339.025388726 -339.025388726 Force two-norm initial, final = 0.629404 4.9474e-05 Force max component initial, final = 0.458518 3.20422e-05 Final line search alpha, max atom move = 1 3.20422e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.172 | 19.172 | 19.172 | 0.0 | 92.59 Neigh | 0.35014 | 0.35014 | 0.35014 | 0.0 | 1.69 Comm | 0.3595 | 0.3595 | 0.3595 | 0.0 | 1.74 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.8228 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180964 -339.02859 -339.02859 -4.41446 341.41456 -331.72052 -22.937418 -339.02859 0 181000 -339.02875 -339.02875 0.54023931 0.59280514 1.5381354 -0.51022262 -339.02875 0 181100 -339.02875 -339.02875 0.4094278 0.35633001 0.62414349 0.2478099 -339.02875 0 181200 -339.02875 -339.02875 0.070868871 0.32251004 -0.0096841279 -0.1002193 -339.02875 0 181300 -339.02875 -339.02875 -0.19694064 -0.27633289 -0.20667481 -0.10781421 -339.02875 0 181400 -339.02875 -339.02875 -0.0153333 -0.018429816 -0.016078847 -0.011491237 -339.02875 0 181500 -339.02875 -339.02875 -2.5840781e-05 -1.4251271e-05 -2.8730215e-05 -3.4540858e-05 -339.02875 0 181523 -339.02875 -339.02875 1.1358483e-06 2.4042495e-06 1.8456325e-06 -8.4233704e-07 -339.02875 0 Loop time of 20.5162 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.02859411 -339.028749681 -339.028749681 Force two-norm initial, final = 0.566081 4.71791e-09 Force max component initial, final = 0.405349 2.85347e-09 Final line search alpha, max atom move = 1 2.85347e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 93.70 Neigh | 0.052163 | 0.052163 | 0.052163 | 0.0 | 0.25 Comm | 0.33894 | 0.33894 | 0.33894 | 0.0 | 1.65 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.11 Other | | 0.8801 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 181523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181523 -339.00528 -339.00528 29.623899 271.55086 -325.45447 142.77531 -339.00528 0 181600 -339.00556 -339.00556 0.78365665 1.466736 -6.2491075 7.1333415 -339.00556 0 181700 -339.00556 -339.00556 -1.3337401 -1.7372133 -0.34948932 -1.9145178 -339.00556 0 181800 -339.00556 -339.00556 -0.56434276 0.76186313 -1.3365187 -1.1183727 -339.00556 0 181900 -339.00557 -339.00557 -0.0042541549 0.062123504 -0.021961179 -0.05292479 -339.00557 0 182000 -339.00557 -339.00557 -0.027419928 0.0048493687 -0.022773231 -0.064335921 -339.00557 0 182079 -339.00557 -339.00557 9.8132546e-06 9.7095602e-05 -4.8479058e-05 -1.917678e-05 -339.00557 0 Loop time of 21.0356 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.005283625 -339.005565449 -339.005565449 Force two-norm initial, final = 0.533778 2.04745e-07 Force max component initial, final = 0.386398 1.15251e-07 Final line search alpha, max atom move = 1 1.15251e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 91.36 Neigh | 0.60572 | 0.60572 | 0.60572 | 0.0 | 2.88 Comm | 0.38594 | 0.38594 | 0.38594 | 0.0 | 1.83 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.8247 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182079 -338.95233 -338.95233 65.508614 175.94946 -306.35549 326.93187 -338.95233 0 182100 -338.95315 -338.95315 33.421176 92.094388 46.420952 -38.251813 -338.95315 0 182200 -338.95325 -338.95325 -0.28144207 -12.46399 1.327413 10.292251 -338.95325 0 182300 -338.95325 -338.95325 0.93275821 0.70549652 -0.79092737 2.8837055 -338.95325 0 182400 -338.95325 -338.95325 -0.73486242 -0.47927379 -1.2759577 -0.44935574 -338.95325 0 182500 -338.95325 -338.95325 -0.052283636 -0.026847766 -0.048089453 -0.08191369 -338.95325 0 182600 -338.95325 -338.95325 -0.037404286 -0.012220178 -0.042349496 -0.057643185 -338.95325 0 182608 -338.95325 -338.95325 0.06474508 0.050636737 0.091375888 0.052222616 -338.95325 0 Loop time of 20.1508 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952330328 -338.95324954 -338.95324954 Force two-norm initial, final = 0.583692 0.00014837 Force max component initial, final = 0.388167 0.000108532 Final line search alpha, max atom move = 1 0.000108532 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.421 | 18.421 | 18.421 | 0.0 | 91.41 Neigh | 0.65456 | 0.65456 | 0.65456 | 0.0 | 3.25 Comm | 0.30637 | 0.30637 | 0.30637 | 0.0 | 1.52 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.11 Other | | 0.7471 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182608 -338.87042 -338.87042 103.30691 71.50793 -276.27012 514.68291 -338.87042 0 182700 -338.87244 -338.87244 -2.3558714 -2.769935 -1.2201315 -3.0775477 -338.87244 0 182800 -338.87246 -338.87246 2.8631846 3.4734559 0.98787147 4.1282264 -338.87246 0 182900 -338.87246 -338.87246 -0.047837445 -0.077592755 -0.052684273 -0.013235308 -338.87246 0 183000 -338.87246 -338.87246 -0.019968488 -0.004970025 -0.00030683397 -0.054628606 -338.87246 0 183100 -338.87246 -338.87246 -1.1804879e-06 -1.6399497e-05 2.2235865e-05 -9.3778322e-06 -338.87246 0 183200 -338.87246 -338.87246 -2.1500162e-09 -1.3111142e-09 5.250777e-10 -5.664012e-09 -338.87246 0 183300 -338.87246 -338.87246 1.293215e-09 3.7344519e-10 -2.0656232e-09 5.5718231e-09 -338.87246 0 183400 -338.87246 -338.87246 -2.6724488e-09 -1.0365278e-08 -9.1824202e-09 1.1530351e-08 -338.87246 0 183434 -338.87246 -338.87246 -1.1740094e-09 -2.7466878e-09 -4.0954642e-09 3.3201237e-09 -338.87246 0 Loop time of 31.1898 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870419966 -338.872461613 -338.872461613 Force two-norm initial, final = 0.722661 7.37534e-12 Force max component initial, final = 0.611128 4.86466e-12 Final line search alpha, max atom move = 1 4.86466e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.488 | 28.488 | 28.488 | 0.0 | 91.34 Neigh | 0.74321 | 0.74321 | 0.74321 | 0.0 | 2.38 Comm | 0.51688 | 0.51688 | 0.51688 | 0.0 | 1.66 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.07 Other | | 1.419 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183434 -338.76359 -338.76359 134.31812 -41.090022 -240.02926 684.07364 -338.76359 0 183500 -338.76698 -338.76698 4.8562391 0.3544711 8.6738876 5.5403586 -338.76698 0 183600 -338.76703 -338.76703 0.044451886 3.5077874 0.24998081 -3.6244125 -338.76703 0 183700 -338.76704 -338.76704 0.31301888 -0.85168694 0.85249854 0.93824503 -338.76704 0 183800 -338.76704 -338.76704 -1.2827326 1.5728828 -2.2200981 -3.2009826 -338.76704 0 183900 -338.76704 -338.76704 0.074265849 0.021062103 0.044706199 0.15702924 -338.76704 0 184000 -338.76704 -338.76704 1.1211725e-05 0.00070529898 -9.9957696e-05 -0.00057170611 -338.76704 0 184100 -338.76704 -338.76704 -7.42555e-06 -1.1669571e-05 -1.5154798e-05 4.5477194e-06 -338.76704 0 184200 -338.76704 -338.76704 -1.4298629e-08 -1.9240859e-08 1.4654116e-08 -3.8309144e-08 -338.76704 0 184299 -338.76704 -338.76704 -8.8374837e-09 -8.4793164e-10 -2.1131333e-08 -4.5331868e-09 -338.76704 0 Loop time of 32.6 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.76359275 -338.767037688 -338.767037688 Force two-norm initial, final = 0.895846 2.66467e-11 Force max component initial, final = 0.812375 2.51032e-11 Final line search alpha, max atom move = 1 2.51032e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.734 | 29.734 | 29.734 | 0.0 | 91.21 Neigh | 0.87176 | 0.87176 | 0.87176 | 0.0 | 2.67 Comm | 0.52905 | 0.52905 | 0.52905 | 0.0 | 1.62 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.01 Other | | 1.463 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 184299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184299 -338.63837 -338.63837 159.30254 -138.51952 -202.63039 819.05752 -338.63837 0 184300 -338.63872 -338.63872 -103.89503 -100.03908 -106.72598 -104.92003 -338.63872 0 184400 -338.64309 -338.64309 -2.7352232 11.910579 1.9376533 -22.053902 -338.64309 0 184500 -338.64314 -338.64314 0.35389403 -0.082055839 -0.10149355 1.2452315 -338.64314 0 184600 -338.64314 -338.64314 0.15341922 0.20038869 0.20202065 0.057848319 -338.64314 0 184700 -338.64314 -338.64314 -0.12671893 -0.53813983 0.09461964 0.063363387 -338.64314 0 184800 -338.64314 -338.64314 -0.047698515 -0.1348654 0.068910317 -0.077140467 -338.64314 0 184900 -338.64314 -338.64314 -0.093054632 0.015247123 -0.14666195 -0.14774907 -338.64314 0 185000 -338.64314 -338.64314 -0.0053537383 0.087376578 -0.046635636 -0.056802158 -338.64314 0 185100 -338.64314 -338.64314 0.0013121664 0.0007061835 0.0017912358 0.0014390798 -338.64314 0 185200 -338.64314 -338.64314 -0.00031253657 0.0036084675 0.0021788451 -0.0067249223 -338.64314 0 185300 -338.64314 -338.64314 8.6110772e-05 -1.7798761e-05 -4.2714963e-05 0.00031884604 -338.64314 0 185400 -338.64314 -338.64314 1.9491476e-05 -0.00017857561 -0.0001902992 0.00042734924 -338.64314 0 185500 -338.64314 -338.64314 -5.162526e-08 -1.4605714e-07 -5.9601762e-08 5.0783123e-08 -338.64314 0 185530 -338.64314 -338.64314 -1.4510491e-09 1.9701523e-08 -3.1695195e-08 7.6405245e-09 -338.64314 0 Loop time of 46.349 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.63836738 -338.643138287 -338.643138287 Force two-norm initial, final = 1.05576 4.80101e-11 Force max component initial, final = 0.972861 3.7659e-11 Final line search alpha, max atom move = 1 3.7659e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.533 | 42.533 | 42.533 | 0.0 | 91.77 Neigh | 1.1395 | 1.1395 | 1.1395 | 0.0 | 2.46 Comm | 0.76035 | 0.76035 | 0.76035 | 0.0 | 1.64 Output | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.00 Modify | 0.0033295 | 0.0033295 | 0.0033295 | 0.0 | 0.01 Other | | 1.912 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 185530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185530 -338.50235 -338.50235 176.36621 -218.9067 -165.37947 913.3848 -338.50235 0 185600 -338.50791 -338.50791 -3.5526768 -2.2177057 -11.499947 3.0596225 -338.50791 0 185700 -338.50803 -338.50803 1.3211293 0.036369291 2.8607741 1.0662444 -338.50803 0 185800 -338.50804 -338.50804 1.1266182 1.9201438 2.2369491 -0.77723845 -338.50804 0 185900 -338.50804 -338.50804 -0.35564723 -0.2620678 -0.25823591 -0.54663797 -338.50804 0 186000 -338.50804 -338.50804 0.47337616 0.32840033 0.57300307 0.51872508 -338.50804 0 186100 -338.50804 -338.50804 -0.0081051655 -0.047697509 -0.0014836422 0.024865654 -338.50804 0 186200 -338.50804 -338.50804 0.011112157 0.024379704 0.015892634 -0.0069358679 -338.50804 0 186300 -338.50804 -338.50804 5.6551769e-05 -0.00016478974 0.00042017094 -8.5725896e-05 -338.50804 0 186400 -338.50804 -338.50804 -2.3226288e-06 -3.6337979e-07 1.2474262e-06 -7.8519327e-06 -338.50804 0 186500 -338.50804 -338.50804 6.7370816e-09 1.2431412e-07 -2.286932e-07 1.2459032e-07 -338.50804 0 186573 -338.50804 -338.50804 7.8077893e-08 -2.5948507e-08 2.2947247e-07 3.0709713e-08 -338.50804 0 Loop time of 39.1466 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.502352245 -338.508037523 -338.508037523 Force two-norm initial, final = 1.17666 3.32672e-10 Force max component initial, final = 1.08516 2.72707e-10 Final line search alpha, max atom move = 1 2.72707e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.67 | 35.67 | 35.67 | 0.0 | 91.12 Neigh | 0.9135 | 0.9135 | 0.9135 | 0.0 | 2.33 Comm | 0.82938 | 0.82938 | 0.82938 | 0.0 | 2.12 Output | 0.020975 | 0.020975 | 0.020975 | 0.0 | 0.05 Modify | 0.023296 | 0.023296 | 0.023296 | 0.0 | 0.06 Other | | 1.689 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186573 -338.36302 -338.36302 183.54668 -272.52999 -130.90824 954.07826 -338.36302 0 186600 -338.36855 -338.36855 15.536537 76.080412 -68.460485 38.989683 -338.36855 0 186700 -338.36903 -338.36903 -2.8395268 -2.7198919 -0.95265477 -4.8460336 -338.36903 0 186800 -338.36904 -338.36904 1.2104525 -0.11475524 1.6796553 2.0664574 -338.36904 0 186900 -338.36904 -338.36904 -0.14352002 1.3791465 -0.93708606 -0.87262052 -338.36904 0 187000 -338.36904 -338.36904 -0.030734429 -0.10647334 -0.1257548 0.14002485 -338.36904 0 187100 -338.36904 -338.36904 -0.053312448 -0.051633532 -0.043387574 -0.064916238 -338.36904 0 187110 -338.36904 -338.36904 -0.0077583977 -0.0079228815 -0.0067210676 -0.008631244 -338.36904 0 Loop time of 20.4403 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.363021628 -338.369037661 -338.369037661 Force two-norm initial, final = 1.23402 2.167e-05 Force max component initial, final = 1.13381 1.02547e-05 Final line search alpha, max atom move = 1 1.02547e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 90.39 Neigh | 0.71753 | 0.71753 | 0.71753 | 0.0 | 3.51 Comm | 0.22683 | 0.22683 | 0.22683 | 0.0 | 1.11 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.11 Other | | 0.9979 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 187110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187110 -338.22693 -338.22693 182.29999 -305.85387 -101.01815 953.77199 -338.22693 0 187200 -338.23265 -338.23265 4.3293924 0.33524941 3.3208485 9.3320793 -338.23265 0 187300 -338.23273 -338.23273 0.88799267 -0.4553828 1.7654464 1.3539144 -338.23273 0 187400 -338.23273 -338.23273 -0.42363269 0.34865207 0.23703966 -1.8565898 -338.23273 0 187500 -338.23273 -338.23273 1.0997932 1.8722061 0.1411024 1.2860711 -338.23273 0 187600 -338.23273 -338.23273 -0.16731802 -0.23575966 -0.25612316 -0.010071237 -338.23273 0 187700 -338.23273 -338.23273 0.0078176034 0.026875044 0.0038811737 -0.0073034077 -338.23273 0 187800 -338.23273 -338.23273 0.00080849803 -0.0017725278 0.002261576 0.0019364459 -338.23273 0 187900 -338.23273 -338.23273 -2.3452938e-06 -7.7218605e-08 -4.7065035e-06 -2.2521593e-06 -338.23273 0 188000 -338.23273 -338.23273 -2.755937e-08 5.127999e-08 -6.1474614e-08 -7.2483486e-08 -338.23273 0 188100 -338.23273 -338.23273 -2.0003886e-08 -3.9899696e-08 -1.6788981e-08 -3.3229809e-09 -338.23273 0 188177 -338.23273 -338.23273 7.5877443e-10 4.7885875e-10 5.6784159e-10 1.2296229e-09 -338.23273 0 Loop time of 40.1176 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.226928224 -338.232732555 -338.232732555 Force two-norm initial, final = 1.23984 2.36762e-12 Force max component initial, final = 1.13377 1.46136e-12 Final line search alpha, max atom move = 1 1.46136e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.569 | 36.569 | 36.569 | 0.0 | 91.15 Neigh | 0.97675 | 0.97675 | 0.97675 | 0.0 | 2.43 Comm | 0.90543 | 0.90543 | 0.90543 | 0.0 | 2.26 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.0028765 | 0.0028765 | 0.0028765 | 0.0 | 0.01 Other | | 1.663 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 188177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188177 -338.09952 -338.09952 169.98735 -316.47433 -78.557818 904.99419 -338.09952 0 188200 -338.10399 -338.10399 -117.65121 -71.973125 -48.594207 -232.3863 -338.10399 0 188300 -338.10462 -338.10462 -4.2514445 -6.1699106 -4.5519925 -2.0324305 -338.10462 0 188400 -338.10464 -338.10464 0.55513931 0.63600594 1.9804301 -0.95101812 -338.10464 0 188500 -338.10464 -338.10464 0.078978481 1.6192776 0.16676879 -1.5491109 -338.10464 0 188600 -338.10464 -338.10464 0.053386939 0.017109758 -0.015053014 0.15810407 -338.10464 0 188700 -338.10464 -338.10464 0.059715137 0.1248228 0.14271742 -0.088394819 -338.10464 0 188727 -338.10464 -338.10464 0.00514078 0.0098957017 0.011908273 -0.006381635 -338.10464 0 Loop time of 21.6016 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.099519624 -338.104638501 -338.104638501 Force two-norm initial, final = 1.18396 2.38429e-05 Force max component initial, final = 1.0761 1.41629e-05 Final line search alpha, max atom move = 1 1.41629e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.842 | 18.842 | 18.842 | 0.0 | 87.23 Neigh | 1.3272 | 1.3272 | 1.3272 | 0.0 | 6.14 Comm | 0.46437 | 0.46437 | 0.46437 | 0.0 | 2.15 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.01 Other | | 0.966 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 126 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 : 188727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188727 -337.9849 -337.9849 155.72788 -302.35684 -57.67756 827.21803 -337.9849 0 188800 -337.98895 -337.98895 15.314351 -0.22979305 -2.9228141 49.095661 -337.98895 0 188900 -337.98907 -337.98907 2.2386852 4.6043924 6.9527158 -4.8410527 -337.98907 0 189000 -337.98908 -337.98908 1.7567112 1.3536233 2.023222 1.8932884 -337.98908 0 189100 -337.98908 -337.98908 -0.2713644 -0.19726215 -0.051514933 -0.56531611 -337.98908 0 189200 -337.98908 -337.98908 -0.0046968854 0.55295295 -0.37153131 -0.1955123 -337.98908 0 189300 -337.98908 -337.98908 0.45389497 0.30318536 0.57750903 0.48099052 -337.98908 0 189400 -337.98908 -337.98908 0.023687628 0.12946847 -0.33060574 0.27220016 -337.98908 0 189500 -337.98908 -337.98908 -0.10761926 -0.23671474 0.14589542 -0.23203845 -337.98908 0 189600 -337.98908 -337.98908 0.15507634 0.15303698 0.17343205 0.13875998 -337.98908 0 189700 -337.98908 -337.98908 -0.0045837573 -0.0040221948 -0.0049516666 -0.0047774104 -337.98908 0 189743 -337.98908 -337.98908 -0.0013006605 -0.0034300849 -0.0034912841 0.0030193876 -337.98908 0 Loop time of 38.628 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.984901689 -337.98907842 -337.98907842 Force two-norm initial, final = 1.08555 8.66132e-06 Force max component initial, final = 0.983895 4.15336e-06 Final line search alpha, max atom move = 1 4.15336e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.695 | 34.695 | 34.695 | 0.0 | 89.82 Neigh | 1.4598 | 1.4598 | 1.4598 | 0.0 | 3.78 Comm | 0.65472 | 0.65472 | 0.65472 | 0.0 | 1.69 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 1.816 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189743 -337.8862 -337.8862 133.80487 -273.76451 -42.202961 717.38208 -337.8862 0 189800 -337.88918 -337.88918 13.048381 -9.1061023 -3.0844245 51.33567 -337.88918 0 189900 -337.8893 -337.8893 -0.35544941 -0.45976985 -0.91401026 0.30743189 -337.8893 0 190000 -337.8893 -337.8893 -1.2150429 -0.66367763 -0.4359506 -2.5455006 -337.8893 0 190100 -337.8893 -337.8893 -0.015825975 0.1345108 -0.084583009 -0.097405718 -337.8893 0 190200 -337.8893 -337.8893 -0.08187562 0.15776596 -0.25020079 -0.15319203 -337.8893 0 190231 -337.8893 -337.8893 -0.043687412 -0.075329827 0.0082048715 -0.063937279 -337.8893 0 Loop time of 19.1819 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 = -337.88619569 -337.889302964 -337.889302964 Force two-norm initial, final = 0.945469 0.000125393 Force max component initial, final = 0.853482 8.96591e-05 Final line search alpha, max atom move = 1 8.96591e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.848 | 16.848 | 16.848 | 0.0 | 87.83 Neigh | 1.1454 | 1.1454 | 1.1454 | 0.0 | 5.97 Comm | 0.51739 | 0.51739 | 0.51739 | 0.0 | 2.70 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.6698 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190231 -337.80559 -337.80559 110.26658 -230.64624 -28.725869 590.17186 -337.80559 0 190300 -337.80764 -337.80764 0.69124514 0.10260153 3.5375522 -1.5664183 -337.80764 0 190400 -337.80767 -337.80767 1.5909596 1.248722 -0.39492812 3.9190851 -337.80767 0 190500 -337.80767 -337.80767 -1.0474464 -1.7960497 -0.40353172 -0.94275787 -337.80767 0 190600 -337.80767 -337.80767 0.35936218 0.5778046 -0.079671892 0.57995384 -337.80767 0 190700 -337.80767 -337.80767 -0.094169455 -0.024149187 -0.096840709 -0.16151847 -337.80767 0 190800 -337.80767 -337.80767 0.0070421456 0.027158772 -0.023969811 0.017937476 -337.80767 0 190900 -337.80767 -337.80767 0.0027663771 0.0048511925 0.01094666 -0.0074987214 -337.80767 0 191000 -337.80767 -337.80767 -0.0034569231 -0.0091443418 -0.0016637237 0.00043729615 -337.80767 0 191100 -337.80767 -337.80767 0.00020962783 -0.0012328046 0.00039739811 0.00146429 -337.80767 0 191200 -337.80767 -337.80767 5.8981724e-08 1.6644676e-07 9.0478589e-08 -7.9980178e-08 -337.80767 0 191237 -337.80767 -337.80767 -7.6315218e-09 -1.8583389e-08 -3.0230722e-08 2.5919546e-08 -337.80767 0 Loop time of 37.3449 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.805591018 -337.807672844 -337.807672844 Force two-norm initial, final = 0.779564 1.21201e-10 Force max component initial, final = 0.702302 3.59793e-11 Final line search alpha, max atom move = 1 3.59793e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.642 | 34.642 | 34.642 | 0.0 | 92.76 Neigh | 0.59868 | 0.59868 | 0.59868 | 0.0 | 1.60 Comm | 0.701 | 0.701 | 0.701 | 0.0 | 1.88 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.043431 | 0.043431 | 0.043431 | 0.0 | 0.12 Other | | 1.359 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191237 -337.74463 -337.74463 84.0135 -178.30202 -18.678964 449.02148 -337.74463 0 191300 -337.74581 -337.74581 5.3923326 19.356336 3.1041138 -6.2834521 -337.74581 0 191400 -337.74583 -337.74583 0.25850532 -1.8632581 -0.34666005 2.9854341 -337.74583 0 191500 -337.74583 -337.74583 -0.35194659 -0.53380271 -1.1300892 0.60805213 -337.74583 0 191600 -337.74583 -337.74583 0.11614289 -0.05846515 0.37098082 0.035913007 -337.74583 0 191700 -337.74583 -337.74583 -0.011380436 0.034061391 -0.054200253 -0.014002446 -337.74583 0 191800 -337.74583 -337.74583 0.047605382 0.05069893 0.025493049 0.066624166 -337.74583 0 191900 -337.74583 -337.74583 0.0014332855 -0.018842992 0.0067141359 0.016428712 -337.74583 0 192000 -337.74583 -337.74583 0.00087610484 0.0017584901 0.0015737241 -0.00070389968 -337.74583 0 192100 -337.74583 -337.74583 0.00028203967 0.00089689993 -0.0015887786 0.0015379977 -337.74583 0 192192 -337.74583 -337.74583 -7.7014292e-06 -3.6816649e-06 -1.4109497e-05 -5.3131257e-06 -337.74583 0 Loop time of 35.1519 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.744632735 -337.745831477 -337.745831477 Force two-norm initial, final = 0.594054 3.36902e-08 Force max component initial, final = 0.534438 1.67953e-08 Final line search alpha, max atom move = 1 1.67953e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.417 | 32.417 | 32.417 | 0.0 | 92.22 Neigh | 0.57368 | 0.57368 | 0.57368 | 0.0 | 1.63 Comm | 0.56666 | 0.56666 | 0.56666 | 0.0 | 1.61 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.06 Other | | 1.572 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 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 : 192192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192192 -337.70436 -337.70436 54.021503 -120.90205 -12.560281 295.52684 -337.70436 0 192200 -337.70475 -337.70475 64.055319 -46.062585 137.24748 100.98106 -337.70475 0 192300 -337.70489 -337.70489 -3.292367 -3.4804235 -4.9987164 -1.3979613 -337.70489 0 192400 -337.70489 -337.70489 -0.040681751 0.28464995 -0.22894468 -0.17775052 -337.70489 0 192500 -337.70489 -337.70489 0.20366274 0.029167994 0.30239678 0.27942346 -337.70489 0 192600 -337.70489 -337.70489 -0.18436933 -0.33503909 -0.054780598 -0.16328831 -337.70489 0 192700 -337.70489 -337.70489 -0.019433875 -0.07363336 0.10916442 -0.093832685 -337.70489 0 192721 -337.70489 -337.70489 0.030285624 -0.0041372442 0.027077799 0.067916318 -337.70489 0 Loop time of 19.7679 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.704361983 -337.704890084 -337.704890084 Force two-norm initial, final = 0.392747 9.99318e-05 Force max component initial, final = 0.351798 8.08448e-05 Final line search alpha, max atom move = 1 8.08448e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 90.84 Neigh | 0.47049 | 0.47049 | 0.47049 | 0.0 | 2.38 Comm | 0.32044 | 0.32044 | 0.32044 | 0.0 | 1.62 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 1.019 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 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 : 192721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192721 -337.68538 -337.68538 26.154045 -56.761998 -4.7817069 140.00584 -337.68538 0 192800 -337.6855 -337.6855 -2.1278503 -3.216075 -5.2637206 2.0962448 -337.6855 0 192900 -337.6855 -337.6855 0.76813091 0.27702018 1.7546158 0.2727568 -337.6855 0 193000 -337.6855 -337.6855 -0.41451335 0.32916613 -0.56205415 -1.010652 -337.6855 0 193100 -337.6855 -337.6855 0.080968413 0.032858921 0.12133688 0.088709444 -337.6855 0 193200 -337.6855 -337.6855 0.013846922 0.043285514 0.014073059 -0.015817807 -337.6855 0 193300 -337.6855 -337.6855 0.007399566 0.019517904 0.0072344682 -0.0045536743 -337.6855 0 193400 -337.6855 -337.6855 0.00082230931 0.0077104239 0.001033829 -0.0062773249 -337.6855 0 193500 -337.6855 -337.6855 -6.8169237e-07 -8.7814187e-06 -5.3589604e-06 1.2095302e-05 -337.6855 0 193600 -337.6855 -337.6855 9.9509996e-09 1.26601e-09 1.394299e-08 1.4643999e-08 -337.6855 0 193630 -337.6855 -337.6855 4.5599073e-08 3.9510282e-08 5.0039691e-08 4.7247247e-08 -337.6855 0 Loop time of 33.2875 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.685377232 -337.685504535 -337.685504535 Force two-norm initial, final = 0.186185 9.67486e-11 Force max component initial, final = 0.166681 5.95757e-11 Final line search alpha, max atom move = 1 5.95757e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.822 | 30.822 | 30.822 | 0.0 | 92.59 Neigh | 0.23 | 0.23 | 0.23 | 0.0 | 0.69 Comm | 0.54947 | 0.54947 | 0.54947 | 0.0 | 1.65 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.01 Other | | 1.683 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193630 -337.68796 -337.68796 -4.4729263 4.674143 1.0479358 -19.140858 -337.68796 0 193700 -337.68797 -337.68797 -0.026321179 -0.30077094 0.1006676 0.12113981 -337.68797 0 193800 -337.68797 -337.68797 -0.24938997 -1.1534755 -0.23422315 0.63952872 -337.68797 0 193900 -337.68797 -337.68797 0.058603397 0.1289611 -0.084654502 0.1315036 -337.68797 0 194000 -337.68797 -337.68797 0.00302931 -0.002868958 0.00034259104 0.011614297 -337.68797 0 194100 -337.68797 -337.68797 -0.00061229191 -0.00066862891 -0.00076058022 -0.00040766659 -337.68797 0 194183 -337.68797 -337.68797 -2.6599741e-05 -4.9635655e-05 -3.2868482e-05 2.7049134e-06 -337.68797 0 Loop time of 20.1023 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.687960235 -337.687973403 -337.687973403 Force two-norm initial, final = 0.0281021 1.23091e-07 Force max component initial, final = 0.0227889 5.9095e-08 Final line search alpha, max atom move = 1 5.9095e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 93.61 Neigh | 0.024224 | 0.024224 | 0.024224 | 0.0 | 0.12 Comm | 0.33386 | 0.33386 | 0.33386 | 0.0 | 1.66 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.924 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194183 -337.71209 -337.71209 -32.660483 68.355865 7.0711184 -173.40843 -337.71209 0 194200 -337.71224 -337.71224 12.373864 47.77622 21.984991 -32.639618 -337.71224 0 194300 -337.71227 -337.71227 2.5020701 5.7066658 0.58007547 1.219469 -337.71227 0 194400 -337.71228 -337.71228 -0.8205249 -1.1312255 -1.1102534 -0.22009585 -337.71228 0 194500 -337.71228 -337.71228 -0.15649461 -0.11368496 -0.28264897 -0.073149889 -337.71228 0 194600 -337.71228 -337.71228 -0.10186769 -0.30459688 0.21195779 -0.21296397 -337.71228 0 194700 -337.71228 -337.71228 -0.067690875 -0.086512519 0.066763309 -0.18332341 -337.71228 0 194800 -337.71228 -337.71228 0.001423646 0.0086024027 0.0022938792 -0.0066253439 -337.71228 0 194900 -337.71228 -337.71228 -0.00017110141 0.00060179699 -7.5029336e-05 -0.0010400719 -337.71228 0 195000 -337.71228 -337.71228 -3.7622485e-07 6.2331416e-07 2.1476949e-06 -3.8996836e-06 -337.71228 0 195100 -337.71228 -337.71228 -4.8130225e-09 -1.7476837e-09 -7.9142975e-09 -4.7770864e-09 -337.71228 0 195197 -337.71228 -337.71228 -7.1882465e-09 -1.3680961e-08 -1.0139531e-08 2.2557531e-09 -337.71228 0 Loop time of 37.3455 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.712085076 -337.712276544 -337.712276544 Force two-norm initial, final = 0.229537 2.07715e-11 Force max component initial, final = 0.206456 1.62866e-11 Final line search alpha, max atom move = 1 1.62866e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.441 | 34.441 | 34.441 | 0.0 | 92.22 Neigh | 0.40617 | 0.40617 | 0.40617 | 0.0 | 1.09 Comm | 0.92337 | 0.92337 | 0.92337 | 0.0 | 2.47 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.0025885 | 0.0025885 | 0.0025885 | 0.0 | 0.01 Other | | 1.572 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 195197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195197 -337.75739 -337.75739 -59.470449 130.15099 14.458134 -323.02047 -337.75739 0 195200 -337.75759 -337.75759 -32.82828 -300.80116 216.51082 -14.194499 -337.75759 0 195300 -337.75803 -337.75803 0.42795957 -0.83693456 -1.3148717 3.435685 -337.75803 0 195400 -337.75804 -337.75804 -0.92188567 2.3983173 -1.6014972 -3.5624771 -337.75804 0 195500 -337.75804 -337.75804 0.20368717 -0.34935835 0.32974391 0.63067595 -337.75804 0 195600 -337.75804 -337.75804 0.021233372 0.030690631 -0.011281156 0.044290642 -337.75804 0 195700 -337.75804 -337.75804 0.19343569 0.19208839 0.27968705 0.10853163 -337.75804 0 195800 -337.75804 -337.75804 0.055260798 -0.018466132 0.017089077 0.16715945 -337.75804 0 195900 -337.75804 -337.75804 -0.0030313726 0.0021736318 0.00044842254 -0.011716172 -337.75804 0 195908 -337.75804 -337.75804 0.064987042 0.081612381 0.075576899 0.037771845 -337.75804 0 Loop time of 26.4635 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 = -337.75739413 -337.758039238 -337.758039238 Force two-norm initial, final = 0.428296 0.000140331 Force max component initial, final = 0.384558 9.7141e-05 Final line search alpha, max atom move = 1 9.7141e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.199 | 24.199 | 24.199 | 0.0 | 91.44 Neigh | 0.60929 | 0.60929 | 0.60929 | 0.0 | 2.30 Comm | 0.45186 | 0.45186 | 0.45186 | 0.0 | 1.71 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 1.201 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 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 : 195908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195908 -337.82316 -337.82316 -85.080758 185.045 22.83928 -463.12655 -337.82316 0 196000 -337.82447 -337.82447 2.4488276 0.20208154 4.808685 2.3357163 -337.82447 0 196100 -337.8245 -337.8245 0.76247463 0.76562835 0.70791008 0.81388545 -337.8245 0 196200 -337.8245 -337.8245 -0.97980221 -1.2520872 -1.0604954 -0.62682411 -337.8245 0 196300 -337.8245 -337.8245 -0.44587143 -0.74476369 -0.060974265 -0.53187634 -337.8245 0 196400 -337.8245 -337.8245 0.35469512 0.30545094 0.48082296 0.27781147 -337.8245 0 196500 -337.8245 -337.8245 -0.059893488 -0.088048636 -0.080001502 -0.011630327 -337.8245 0 196600 -337.8245 -337.8245 0.0026019453 0.031371749 -0.061629123 0.038063211 -337.8245 0 196700 -337.8245 -337.8245 -0.0082231465 -0.017868192 0.039113324 -0.045914571 -337.8245 0 196800 -337.8245 -337.8245 -0.031650678 -0.012161026 -0.08054792 -0.0022430892 -337.8245 0 196900 -337.8245 -337.8245 -0.0020132616 -0.0033780405 -0.0032042834 0.00054253929 -337.8245 0 197000 -337.8245 -337.8245 -1.3719424e-05 7.3801069e-06 -2.2830945e-05 -2.5707433e-05 -337.8245 0 197100 -337.8245 -337.8245 9.1895105e-06 6.0669678e-06 1.2239263e-05 9.2623009e-06 -337.8245 0 197151 -337.8245 -337.8245 -2.1365598e-08 -1.3323224e-08 -4.1564738e-08 -9.2088303e-09 -337.8245 0 Loop time of 46.0486 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.823164721 -337.824504208 -337.824504208 Force two-norm initial, final = 0.613452 5.59674e-11 Force max component initial, final = 0.551293 4.9472e-11 Final line search alpha, max atom move = 1 4.9472e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.339 | 42.339 | 42.339 | 0.0 | 91.94 Neigh | 0.83526 | 0.83526 | 0.83526 | 0.0 | 1.81 Comm | 0.97038 | 0.97038 | 0.97038 | 0.0 | 2.11 Output | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.05 Modify | 0.003253 | 0.003253 | 0.003253 | 0.0 | 0.01 Other | | 1.88 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197151 -337.90824 -337.90824 -109.7021 231.59111 31.127424 -591.82484 -337.90824 0 197200 -337.91032 -337.91032 5.3423308 36.871878 -31.171115 10.32623 -337.91032 0 197300 -337.91045 -337.91045 -3.1637264 -3.2354196 2.1704427 -8.4262022 -337.91045 0 197400 -337.91046 -337.91046 -0.92825422 -1.1097198 2.5672757 -4.2423185 -337.91046 0 197500 -337.91046 -337.91046 0.061824827 0.29203151 0.3949498 -0.50150683 -337.91046 0 197600 -337.91046 -337.91046 0.37819993 0.21506174 0.7463489 0.17318914 -337.91046 0 197700 -337.91046 -337.91046 -0.018747938 -0.035292817 -0.017903024 -0.0030479739 -337.91046 0 197800 -337.91046 -337.91046 0.037774274 0.0058584539 0.073125764 0.034338602 -337.91046 0 197900 -337.91046 -337.91046 -0.0060607262 0.0055507756 -0.0014104852 -0.022322469 -337.91046 0 198000 -337.91046 -337.91046 -3.4057125e-05 -0.00058833311 -0.00025823363 0.00074439537 -337.91046 0 198100 -337.91046 -337.91046 -2.8245424e-06 7.1046902e-06 -2.2223737e-07 -1.535608e-05 -337.91046 0 198159 -337.91046 -337.91046 4.5609514e-06 1.3013272e-05 1.5502485e-05 -1.4832902e-05 -337.91046 0 Loop time of 37.4199 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.908237516 -337.910458788 -337.910458788 Force two-norm initial, final = 0.781951 5.29791e-08 Force max component initial, final = 0.704378 1.84481e-08 Final line search alpha, max atom move = 1 1.84481e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.079 | 34.079 | 34.079 | 0.0 | 91.07 Neigh | 1.0072 | 1.0072 | 1.0072 | 0.0 | 2.69 Comm | 0.75202 | 0.75202 | 0.75202 | 0.0 | 2.01 Output | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.06 Modify | 0.0025945 | 0.0025945 | 0.0025945 | 0.0 | 0.01 Other | | 1.558 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 198159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198159 -338.01089 -338.01089 -131.38691 266.37793 43.815638 -704.35429 -338.01089 0 198200 -338.01387 -338.01387 -12.61662 -47.37983 67.506618 -57.976648 -338.01387 0 198300 -338.01408 -338.01408 2.5085437 7.6829297 -3.5924421 3.4351434 -338.01408 0 198400 -338.0141 -338.0141 -1.5116458 -3.2094253 -0.93497085 -0.39054117 -338.0141 0 198500 -338.0141 -338.0141 -0.28683056 -0.18950643 -0.32042177 -0.35056347 -338.0141 0 198600 -338.0141 -338.0141 -0.0039465557 -0.19993251 0.017743451 0.17034939 -338.0141 0 198700 -338.0141 -338.0141 0.01323926 0.0014668922 -0.00097313886 0.039224026 -338.0141 0 198800 -338.0141 -338.0141 0.0095287635 0.013545591 0.013729819 0.0013108811 -338.0141 0 198900 -338.0141 -338.0141 0.00012908284 0.00032311685 0.0006637192 -0.00059958752 -338.0141 0 199000 -338.0141 -338.0141 -9.6750845e-08 -1.9278673e-07 -2.0143224e-08 -7.7322581e-08 -338.0141 0 199017 -338.0141 -338.0141 -9.8477068e-09 -6.712381e-09 -2.3078413e-09 -2.0522898e-08 -338.0141 0 Loop time of 31.9934 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.010893371 -338.014103928 -338.014103928 Force two-norm initial, final = 0.927282 2.73805e-11 Force max component initial, final = 0.838138 2.44242e-11 Final line search alpha, max atom move = 1 2.44242e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.176 | 29.176 | 29.176 | 0.0 | 91.20 Neigh | 0.83117 | 0.83117 | 0.83117 | 0.0 | 2.60 Comm | 0.63403 | 0.63403 | 0.63403 | 0.0 | 1.98 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 1.349 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 199017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199017 -338.12873 -338.12873 -149.50159 289.47162 58.343983 -796.32038 -338.12873 0 199100 -338.13286 -338.13286 -29.13492 -7.1543376 -36.064365 -44.186056 -338.13286 0 199200 -338.13293 -338.13293 3.1871349 3.1719489 5.0303295 1.3591263 -338.13293 0 199300 -338.13293 -338.13293 0.23229772 0.41085474 0.71401859 -0.42798017 -338.13293 0 199400 -338.13293 -338.13293 -0.061021228 -0.062715044 -0.0029230662 -0.11742557 -338.13293 0 199500 -338.13293 -338.13293 -0.10450748 -0.10163574 -0.052921058 -0.15896563 -338.13293 0 199600 -338.13293 -338.13293 0.084024413 0.097148509 0.10483739 0.050087344 -338.13293 0 199700 -338.13293 -338.13293 -0.013752896 -0.033332431 -0.02181579 0.013889534 -338.13293 0 199800 -338.13293 -338.13293 0.0013771695 -0.0032289995 -0.0094238804 0.016784388 -338.13293 0 199900 -338.13293 -338.13293 -7.7429528e-05 0.00012588298 -0.00018696073 -0.00017121084 -338.13293 0 200000 -338.13293 -338.13293 -3.7336744e-07 3.3589287e-07 -1.7841108e-06 3.2811562e-07 -338.13293 0 200100 -338.13293 -338.13293 2.3326644e-09 5.8854051e-09 2.5748032e-09 -1.4622152e-09 -338.13293 0 200200 -338.13293 -338.13293 5.0219869e-10 5.9599649e-09 1.7650012e-09 -6.21837e-09 -338.13293 0 200249 -338.13293 -338.13293 -4.3386283e-09 -9.6768574e-10 -1.0242306e-08 -1.805893e-09 -338.13293 0 Loop time of 45.5944 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.128733785 -338.132928564 -338.132928564 Force two-norm initial, final = 1.04441 1.26131e-11 Force max component initial, final = 0.947344 1.21823e-11 Final line search alpha, max atom move = 1 1.21823e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.613 | 41.613 | 41.613 | 0.0 | 91.27 Neigh | 0.88 | 0.88 | 0.88 | 0.0 | 1.93 Comm | 1.0548 | 1.0548 | 1.0548 | 0.0 | 2.31 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.043924 | 0.043924 | 0.043924 | 0.0 | 0.10 Other | | 2.002 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 200249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200249 -338.25839 -338.25839 -163.47441 292.87101 77.408632 -860.70287 -338.25839 0 200300 -338.26301 -338.26301 61.594248 88.202904 83.715086 12.864755 -338.26301 0 200400 -338.2634 -338.2634 5.7342987 -6.6247183 -7.2116685 31.039283 -338.2634 0 200500 -338.26342 -338.26342 0.22123883 -1.5570065 4.4006418 -2.1799188 -338.26342 0 200600 -338.26342 -338.26342 0.58267043 0.60663754 0.12754674 1.013827 -338.26342 0 200700 -338.26342 -338.26342 0.21792015 0.24212101 -0.089323648 0.5009631 -338.26342 0 200800 -338.26342 -338.26342 0.0087660949 0.0034856076 0.049149707 -0.026337029 -338.26342 0 200900 -338.26342 -338.26342 0.01935654 0.046855643 0.038848657 -0.027634681 -338.26342 0 201000 -338.26342 -338.26342 0.0031447287 0.0025282772 0.0040821144 0.0028237946 -338.26342 0 201100 -338.26342 -338.26342 -4.3878903e-08 -4.8228691e-08 -5.4902957e-08 -2.8505061e-08 -338.26342 0 Loop time of 32.5104 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.258390598 -338.263423694 -338.263423694 Force two-norm initial, final = 1.12278 3.86427e-10 Force max component initial, final = 1.02366 8.45038e-11 Final line search alpha, max atom move = 1 8.45038e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.934 | 28.934 | 28.934 | 0.0 | 89.00 Neigh | 1.5999 | 1.5999 | 1.5999 | 0.0 | 4.92 Comm | 0.4753 | 0.4753 | 0.4753 | 0.0 | 1.46 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.01 Other | | 1.499 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201100 -338.39545 -338.39545 -170.47409 280.27387 101.22566 -892.9218 -338.39545 0 201200 -338.40093 -338.40093 -10.076474 -14.008689 -3.6684897 -12.552243 -338.40093 0 201300 -338.40102 -338.40102 -3.6358625 -3.0263747 -6.0175974 -1.8636155 -338.40102 0 201400 -338.40102 -338.40102 0.30740562 0.82547685 -1.6114363 1.7081763 -338.40102 0 201500 -338.40102 -338.40102 -0.34666716 -0.13518321 -0.84377213 -0.06104616 -338.40102 0 201600 -338.40102 -338.40102 -0.50218706 -0.60741593 -0.41523098 -0.48391428 -338.40102 0 201700 -338.40102 -338.40102 -0.1788207 -0.15489427 -0.098538329 -0.2830295 -338.40102 0 201800 -338.40102 -338.40102 -0.011863987 -0.34528547 0.47637334 -0.16667984 -338.40102 0 201900 -338.40102 -338.40102 0.039286956 0.21424947 0.077826716 -0.17421532 -338.40102 0 202000 -338.40102 -338.40102 0.05788808 0.084614029 0.064980693 0.024069519 -338.40102 0 202099 -338.40102 -338.40102 -0.0024043221 -0.038226828 -0.011408864 0.042422726 -338.40102 0 Loop time of 37.7115 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.395446696 -338.401020757 -338.401020757 Force two-norm initial, final = 1.15908 7.32267e-05 Force max component initial, final = 1.06168 5.04514e-05 Final line search alpha, max atom move = 1 5.04514e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.803 | 33.803 | 33.803 | 0.0 | 89.64 Neigh | 1.6677 | 1.6677 | 1.6677 | 0.0 | 4.42 Comm | 0.66896 | 0.66896 | 0.66896 | 0.0 | 1.77 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.01 Other | | 1.569 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 137 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 : 202099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202099 -338.53426 -338.53426 -170.21656 243.91228 129.884 -884.44597 -338.53426 0 202100 -338.53466 -338.53466 110.854 130.33098 91.898893 110.33214 -338.53466 0 202200 -338.53986 -338.53986 -5.4501824 -13.809264 -12.538227 9.9969442 -338.53986 0 202300 -338.53991 -338.53991 1.5055957 -1.9189776 3.2074142 3.2283506 -338.53991 0 202400 -338.53991 -338.53991 0.3434336 0.072214061 0.059032803 0.89905394 -338.53991 0 202500 -338.53991 -338.53991 0.13861639 0.13203422 0.184581 0.099233949 -338.53991 0 202600 -338.53991 -338.53991 -8.3267052e-05 -0.011755913 -0.016440456 0.027946569 -338.53991 0 202678 -338.53991 -338.53991 0.01024197 0.014727446 0.013126197 0.0028722665 -338.53991 0 Loop time of 22.0775 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 = -338.534255402 -338.539914572 -338.539914572 Force two-norm initial, final = 1.14213 2.77196e-05 Force max component initial, final = 1.05129 1.74964e-05 Final line search alpha, max atom move = 1 1.74964e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 89.84 Neigh | 0.99727 | 0.99727 | 0.99727 | 0.0 | 4.52 Comm | 0.5274 | 0.5274 | 0.5274 | 0.0 | 2.39 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.01 Other | | 0.7157 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 202678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202678 -338.66808 -338.66808 -162.64531 188.87217 161.20218 -838.01029 -338.66808 0 202700 -338.67257 -338.67257 34.862105 61.813034 4.852957 37.920325 -338.67257 0 202800 -338.6733 -338.6733 5.4794451 1.563021 7.6353602 7.2399539 -338.6733 0 202900 -338.67331 -338.67331 -1.4518548 -0.083626178 -0.75521397 -3.5167242 -338.67331 0 203000 -338.67331 -338.67331 -0.37829564 -0.40992414 -0.074083255 -0.65087951 -338.67331 0 203100 -338.67331 -338.67331 0.12067151 0.17415796 0.052769755 0.13508681 -338.67331 0 203200 -338.67331 -338.67331 0.16462324 0.19610634 0.11255713 0.18520623 -338.67331 0 203300 -338.67331 -338.67331 0.060905094 0.035158186 0.091403381 0.056153715 -338.67331 0 203400 -338.67331 -338.67331 -0.009940165 -0.011837313 -0.0097257838 -0.0082573982 -338.67331 0 203500 -338.67331 -338.67331 0.00022786617 0.0004315949 0.00011372202 0.00013828158 -338.67331 0 203506 -338.67331 -338.67331 1.5212619e-05 8.2971695e-06 5.8241818e-06 3.1516506e-05 -338.67331 0 Loop time of 32.7431 on 1 procs for 828 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 = -338.668079636 -338.673306506 -338.673306506 Force two-norm initial, final = 1.07807 4.99071e-08 Force max component initial, final = 0.995813 3.74608e-08 Final line search alpha, max atom move = 1 3.74608e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.642 | 29.642 | 29.642 | 0.0 | 90.53 Neigh | 1.0539 | 1.0539 | 1.0539 | 0.0 | 3.22 Comm | 0.62829 | 0.62829 | 0.62829 | 0.0 | 1.92 Output | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.07 Modify | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.06 Other | | 1.379 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 203506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203506 -338.7895 -338.7895 -146.21301 111.13112 197.84013 -747.61029 -338.7895 0 203600 -338.79371 -338.79371 -54.526517 -27.388963 -95.724468 -40.466121 -338.79371 0 203700 -338.79377 -338.79377 -3.2692193 3.2192459 1.4277824 -14.454686 -338.79377 0 203800 -338.79378 -338.79378 -0.76697236 -0.026402541 0.11114676 -2.3856613 -338.79378 0 203900 -338.79378 -338.79378 0.03974865 0.056689559 -0.01461214 0.077168532 -338.79378 0 204000 -338.79378 -338.79378 0.0016993771 -0.047007199 0.0083527912 0.04375254 -338.79378 0 204100 -338.79378 -338.79378 0.0012631526 -0.0022401759 0.0071215723 -0.0010919387 -338.79378 0 204200 -338.79378 -338.79378 0.0028584068 0.0036150538 0.0035339189 0.0014262477 -338.79378 0 204300 -338.79378 -338.79378 1.4538939e-07 6.9753296e-06 6.2607974e-06 -1.2799959e-05 -338.79378 0 204375 -338.79378 -338.79378 -7.7929212e-09 -1.6125165e-08 -4.4414048e-08 3.7160449e-08 -338.79378 0 Loop time of 33.8861 on 1 procs for 869 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 = -338.789502218 -338.793777254 -338.793777254 Force two-norm initial, final = 0.964038 7.65853e-11 Force max component initial, final = 0.888159 5.27467e-11 Final line search alpha, max atom move = 1 5.27467e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.755 | 30.755 | 30.755 | 0.0 | 90.76 Neigh | 1.1462 | 1.1462 | 1.1462 | 0.0 | 3.38 Comm | 0.6322 | 0.6322 | 0.6322 | 0.0 | 1.87 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0036397 | 0.0036397 | 0.0036397 | 0.0 | 0.01 Other | | 1.349 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204375 -338.8912 -338.8912 -121.07838 17.683888 235.79386 -616.71289 -338.8912 0 204400 -338.89365 -338.89365 72.666434 148.66281 46.946727 22.38977 -338.89365 0 204500 -338.89417 -338.89417 13.43085 1.4752609 13.903768 24.913522 -338.89417 0 204600 -338.89419 -338.89419 2.0305043 5.8921684 1.1100202 -0.91067564 -338.89419 0 204700 -338.89419 -338.89419 -0.81322475 -0.73621572 -0.25354687 -1.4499117 -338.89419 0 204800 -338.89419 -338.89419 0.032468564 -0.036402701 0.047168777 0.086639617 -338.89419 0 204900 -338.89419 -338.89419 0.06341941 0.05760736 -0.036659664 0.16931053 -338.89419 0 205000 -338.89419 -338.89419 -0.023057375 -0.023560493 -0.012502087 -0.033109545 -338.89419 0 205100 -338.89419 -338.89419 1.1015439e-05 0.0010522458 -0.00096864023 -5.0559267e-05 -338.89419 0 205200 -338.89419 -338.89419 1.7825418e-07 3.9349912e-07 -6.7770456e-08 2.0903388e-07 -338.89419 0 205300 -338.89419 -338.89419 3.028588e-09 -1.3831812e-10 -1.3194123e-09 1.0543495e-08 -338.89419 0 205306 -338.89419 -338.89419 5.1917736e-10 -1.6615311e-09 3.3472169e-10 2.8843415e-09 -338.89419 0 Loop time of 36.9921 on 1 procs for 931 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 = -338.891195204 -338.894188324 -338.894188324 Force two-norm initial, final = 0.814028 5.35912e-12 Force max component initial, final = 0.732489 3.42658e-12 Final line search alpha, max atom move = 1 3.42658e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.267 | 33.267 | 33.267 | 0.0 | 89.93 Neigh | 1.2673 | 1.2673 | 1.2673 | 0.0 | 3.43 Comm | 0.80391 | 0.80391 | 0.80391 | 0.0 | 2.17 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0029194 | 0.0029194 | 0.0029194 | 0.0 | 0.01 Other | | 1.65 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 205306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205306 -338.96712 -338.96712 -89.387828 -88.152485 272.37327 -452.38426 -338.96712 0 205400 -338.96878 -338.96878 21.084104 35.102939 1.6517093 26.497663 -338.96878 0 205500 -338.96882 -338.96882 -3.1571767 -4.5211223 -3.7901034 -1.1603044 -338.96882 0 205600 -338.96882 -338.96882 -0.39885902 -0.42126231 0.034767116 -0.81008187 -338.96882 0 205700 -338.96882 -338.96882 -0.068783365 -0.14289513 -0.28399124 0.22053627 -338.96882 0 205800 -338.96882 -338.96882 -0.11650446 -0.28452639 -0.04762628 -0.017360713 -338.96882 0 205900 -338.96882 -338.96882 -0.12766297 -0.090822375 -0.14925724 -0.14290928 -338.96882 0 206000 -338.96882 -338.96882 0.0097736545 -0.0084525149 0.010950747 0.026822732 -338.96882 0 206100 -338.96882 -338.96882 -0.0005211285 -0.00086821051 -0.00013988863 -0.00055528635 -338.96882 0 206200 -338.96882 -338.96882 -1.2618472e-08 1.4926412e-08 7.9523726e-08 -1.3230555e-07 -338.96882 0 206300 -338.96882 -338.96882 -1.5399018e-09 6.7768609e-09 -6.710147e-09 -4.6864194e-09 -338.96882 0 206400 -338.96882 -338.96882 5.5184467e-09 1.077751e-08 5.9410356e-09 -1.6320597e-10 -338.96882 0 206474 -338.96882 -338.96882 1.8996112e-09 3.3499548e-09 5.7154189e-10 1.7773369e-09 -338.96882 0 Loop time of 43.5363 on 1 procs for 1168 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.967121665 -338.968819425 -338.968819425 Force two-norm initial, final = 0.656107 4.87775e-12 Force max component initial, final = 0.537215 3.97785e-12 Final line search alpha, max atom move = 1 3.97785e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.892 | 39.892 | 39.892 | 0.0 | 91.63 Neigh | 1.0383 | 1.0383 | 1.0383 | 0.0 | 2.38 Comm | 0.67901 | 0.67901 | 0.67901 | 0.0 | 1.56 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0029068 | 0.0029068 | 0.0029068 | 0.0 | 0.01 Other | | 1.923 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206474 -339.01379 -339.01379 -55.93501 -193.98655 303.55491 -277.37339 -339.01379 0 206500 -339.01444 -339.01444 3.3701754 -0.24188746 5.0174737 5.33494 -339.01444 0 206600 -339.0145 -339.0145 -0.085765129 1.4443128 1.0930827 -2.7946909 -339.0145 0 206700 -339.0145 -339.0145 -0.66078874 -1.5503129 0.088761148 -0.52081447 -339.0145 0 206800 -339.0145 -339.0145 0.15081434 0.026964072 0.29127643 0.13420252 -339.0145 0 206900 -339.0145 -339.0145 -0.10276166 -0.089362225 -0.29601918 0.077096413 -339.0145 0 207000 -339.0145 -339.0145 -0.041628242 -0.067177542 -0.041930544 -0.01577664 -339.0145 0 207100 -339.0145 -339.0145 0.0045889124 0.011091844 -0.022307101 0.024981994 -339.0145 0 207165 -339.0145 -339.0145 0.00025589158 0.0010380805 0.0022584931 -0.0025288989 -339.0145 0 Loop time of 25.7577 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.013794026 -339.014502874 -339.014502874 Force two-norm initial, final = 0.549116 4.60525e-06 Force max component initial, final = 0.36043 3.0031e-06 Final line search alpha, max atom move = 1 3.0031e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.422 | 23.422 | 23.422 | 0.0 | 90.93 Neigh | 0.75871 | 0.75871 | 0.75871 | 0.0 | 2.95 Comm | 0.35747 | 0.35747 | 0.35747 | 0.0 | 1.39 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.09 Other | | 1.196 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 207165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207165 -339.03111 -339.03111 -20.350641 -285.77957 325.33164 -100.60399 -339.03111 0 207200 -339.03131 -339.03131 -6.3307164 -24.336865 3.6135936 1.7311224 -339.03131 0 207300 -339.03132 -339.03132 -0.84723462 -1.4035515 -0.97557687 -0.1625755 -339.03132 0 207400 -339.03132 -339.03132 1.2589846 1.3689283 1.0587076 1.3493178 -339.03132 0 207500 -339.03132 -339.03132 0.51008626 0.25463554 0.5807316 0.69489163 -339.03132 0 207600 -339.03132 -339.03132 -0.14040087 -0.20673972 0.16593698 -0.38039986 -339.03132 0 207700 -339.03132 -339.03132 -0.050191427 -0.046515002 -0.085455475 -0.018603804 -339.03132 0 207800 -339.03132 -339.03132 -0.0016349152 -0.0015877753 -0.007982217 0.0046652467 -339.03132 0 207900 -339.03132 -339.03132 0.0022621884 0.0024186546 0.0022303258 0.0021375849 -339.03132 0 207924 -339.03132 -339.03132 0.00079467521 0.0035122831 0.0017804948 -0.0029087523 -339.03132 0 Loop time of 27.708 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.031107778 -339.031317352 -339.031317352 Force two-norm initial, final = 0.529328 6.00571e-06 Force max component initial, final = 0.386263 4.17117e-06 Final line search alpha, max atom move = 1 4.17117e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.587 | 25.587 | 25.587 | 0.0 | 92.35 Neigh | 0.38257 | 0.38257 | 0.38257 | 0.0 | 1.38 Comm | 0.45671 | 0.45671 | 0.45671 | 0.0 | 1.65 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 1.279 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207924 -339.0224 -339.0224 12.434682 -353.88271 333.28659 57.900162 -339.0224 0 208000 -339.02258 -339.02258 1.095258 -3.8150635 4.6141731 2.4866643 -339.02258 0 208100 -339.02258 -339.02258 0.014976455 0.99624326 -0.33883068 -0.61248322 -339.02258 0 208200 -339.02258 -339.02258 0.093812435 0.83027135 0.61211436 -1.1609484 -339.02258 0 208300 -339.02258 -339.02258 0.068449229 0.21592291 0.038656076 -0.049231295 -339.02258 0 208400 -339.02258 -339.02258 0.025523663 -0.055363317 -0.031902499 0.16383681 -339.02258 0 208500 -339.02258 -339.02258 0.0097225094 0.0050556974 0.015005121 0.0091067104 -339.02258 0 208600 -339.02258 -339.02258 0.0020511228 0.0082841771 0.0023207487 -0.0044515573 -339.02258 0 208700 -339.02258 -339.02258 -0.0032395977 -0.0055355545 -0.0050214761 0.0008382376 -339.02258 0 208800 -339.02258 -339.02258 -0.00078166198 -0.0014071375 -0.0011017827 0.0001639343 -339.02258 0 208900 -339.02258 -339.02258 -0.00049353967 -0.00090548107 -0.00061594237 4.0804429e-05 -339.02258 0 208992 -339.02258 -339.02258 -1.4645379e-05 9.7269558e-05 -0.00012739586 -1.3809837e-05 -339.02258 0 Loop time of 38.5704 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.022401859 -339.022584328 -339.022584328 Force two-norm initial, final = 0.581761 1.91797e-07 Force max component initial, final = 0.42015 1.51202e-07 Final line search alpha, max atom move = 1 1.51202e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.06 | 36.06 | 36.06 | 0.0 | 93.49 Neigh | 0.17707 | 0.17707 | 0.17707 | 0.0 | 0.46 Comm | 0.48481 | 0.48481 | 0.48481 | 0.0 | 1.26 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.023066 | 0.023066 | 0.023066 | 0.0 | 0.06 Other | | 1.825 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208992 -338.98738 -338.98738 43.616237 -5.3840143 -79.425678 215.6584 -338.98738 0 209000 -338.98762 -338.98762 26.496402 -39.098657 73.116857 45.471008 -338.98762 0 209100 -338.98775 -338.98775 -5.0400412 -6.3658269 -2.9009063 -5.8533905 -338.98775 0 209200 -338.98775 -338.98775 0.8516188 0.68408417 0.97970202 0.89107022 -338.98775 0 209300 -338.98775 -338.98775 0.6419713 0.72948683 0.60666486 0.58976222 -338.98775 0 209400 -338.98775 -338.98775 -0.10620121 -0.22809671 -0.22499961 0.13449269 -338.98775 0 209500 -338.98775 -338.98775 0.028597625 0.052757657 0.051945262 -0.018910045 -338.98775 0 209600 -338.98775 -338.98775 0.052358737 0.096114203 0.094607705 -0.033645698 -338.98775 0 209700 -338.98775 -338.98775 0.001424348 0.006325891 0.0058094511 -0.0078622982 -338.98775 0 209744 -338.98775 -338.98775 -0.0032869938 -0.037262717 -0.0076990417 0.035100778 -338.98775 0 Loop time of 28.0094 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.987377627 -338.987750231 -338.987750231 Force two-norm initial, final = 0.283703 6.29939e-05 Force max component initial, final = 0.25605 4.42437e-05 Final line search alpha, max atom move = 1 4.42437e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.306 | 25.306 | 25.306 | 0.0 | 90.35 Neigh | 0.8851 | 0.8851 | 0.8851 | 0.0 | 3.16 Comm | 0.55723 | 0.55723 | 0.55723 | 0.0 | 1.99 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 0.01 Other | | 1.258 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 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 : 209744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209744 -338.95216 -338.95216 42.561775 -394.16647 303.80473 218.04706 -338.95216 0 209800 -338.95268 -338.95268 -1.2456223 1.4386623 -2.6356409 -2.5398882 -338.95268 0 209900 -338.95269 -338.95269 -1.0483943 -0.97674118 -2.8758876 0.70744577 -338.95269 0 210000 -338.95269 -338.95269 -0.059636383 -0.84256665 0.6705098 -0.0068523022 -338.95269 0 210100 -338.95269 -338.95269 0.19732903 0.14700594 0.081479943 0.36350122 -338.95269 0 210200 -338.95269 -338.95269 0.039914503 -0.016306008 0.027582017 0.1084675 -338.95269 0 210300 -338.95269 -338.95269 0.0018377929 0.046007714 0.019716715 -0.06021105 -338.95269 0 210400 -338.95269 -338.95269 0.041226056 0.046899754 0.060461564 0.016316849 -338.95269 0 210500 -338.95269 -338.95269 -0.00012509281 -0.00030927613 4.9094891e-05 -0.00011509718 -338.95269 0 210600 -338.95269 -338.95269 -2.3578632e-07 -2.4268494e-07 -1.9567861e-08 -4.4510616e-07 -338.95269 0 210700 -338.95269 -338.95269 6.0364757e-09 1.7606944e-08 8.0024074e-09 -7.4999242e-09 -338.95269 0 210725 -338.95269 -338.95269 -4.5275018e-09 -5.2973566e-09 9.0203639e-10 -9.1871853e-09 -338.95269 0 Loop time of 35.7655 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952158342 -338.952694459 -338.952694459 Force two-norm initial, final = 0.65001 1.32997e-11 Force max component initial, final = 0.468013 1.09077e-11 Final line search alpha, max atom move = 1 1.09077e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.099 | 33.099 | 33.099 | 0.0 | 92.54 Neigh | 0.35217 | 0.35217 | 0.35217 | 0.0 | 0.98 Comm | 0.90268 | 0.90268 | 0.90268 | 0.0 | 2.52 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0024903 | 0.0024903 | 0.0024903 | 0.0 | 0.01 Other | | 1.409 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 40 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 : 210725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210725 -338.90504 -338.90504 57.781499 -405.26806 284.57121 294.04135 -338.90504 0 210800 -338.90583 -338.90583 2.2871851 2.0482873 2.4671713 2.3460968 -338.90583 0 210900 -338.90584 -338.90584 -0.40606486 0.62010219 -2.4576413 0.61934454 -338.90584 0 211000 -338.90584 -338.90584 -0.096610219 0.32363796 -0.39908214 -0.21438648 -338.90584 0 211100 -338.90584 -338.90584 0.13598704 0.029921003 0.018740868 0.35929924 -338.90584 0 211200 -338.90584 -338.90584 -0.004147024 -0.003863315 -0.010322075 0.0017443181 -338.90584 0 211300 -338.90584 -338.90584 0.0042774341 0.0054665845 0.00080916956 0.0065565481 -338.90584 0 211374 -338.90584 -338.90584 -8.4205243e-06 4.006031e-06 0.00011323818 -0.00014250578 -338.90584 0 Loop time of 23.8635 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 = -338.90503529 -338.905837965 -338.905837965 Force two-norm initial, final = 0.691967 2.34756e-07 Force max component initial, final = 0.48123 1.69199e-07 Final line search alpha, max atom move = 1 1.69199e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.893 | 21.893 | 21.893 | 0.0 | 91.74 Neigh | 0.43138 | 0.43138 | 0.43138 | 0.0 | 1.81 Comm | 0.44276 | 0.44276 | 0.44276 | 0.0 | 1.86 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 1.094 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211374 -338.85326 -338.85326 63.282091 -387.30122 253.42813 323.71936 -338.85326 0 211400 -338.85409 -338.85409 -5.4038558 -13.108404 -36.048199 32.945035 -338.85409 0 211500 -338.85417 -338.85417 -2.5010848 -1.6295579 -3.5985514 -2.2751452 -338.85417 0 211600 -338.85418 -338.85418 0.58603881 1.4058982 2.2432715 -1.8910533 -338.85418 0 211700 -338.85418 -338.85418 -0.15137689 -0.045562245 -0.076233392 -0.33233504 -338.85418 0 211800 -338.85418 -338.85418 0.0088062672 0.014300627 -0.0033466128 0.015464788 -338.85418 0 211810 -338.85418 -338.85418 -0.087473634 -0.16880501 0.028751247 -0.12236714 -338.85418 0 Loop time of 16.2208 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.853262631 -338.854175289 -338.854175289 Force two-norm initial, final = 0.68072 0.000252904 Force max component initial, final = 0.459933 0.000200551 Final line search alpha, max atom move = 1 0.000200551 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 89.99 Neigh | 0.55885 | 0.55885 | 0.55885 | 0.0 | 3.45 Comm | 0.27421 | 0.27421 | 0.27421 | 0.0 | 1.69 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.01 Other | | 0.7894 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 211810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211810 -338.80313 -338.80313 60.719923 -346.27371 213.82358 314.6099 -338.80313 0 211900 -338.80394 -338.80394 1.8071191 -6.4171455 7.5140959 4.324407 -338.80394 0 212000 -338.80396 -338.80396 0.27201531 1.4920273 0.38592173 -1.0619031 -338.80396 0 212100 -338.80396 -338.80396 0.51356944 0.22499145 1.0203416 0.29537531 -338.80396 0 212200 -338.80396 -338.80396 -0.068598762 0.23829505 -0.21029595 -0.23379539 -338.80396 0 212300 -338.80396 -338.80396 -0.076154854 -0.062936008 -0.08446535 -0.081063205 -338.80396 0 212400 -338.80396 -338.80396 -0.032988033 -0.052957574 -0.047820405 0.0018138803 -338.80396 0 212476 -338.80396 -338.80396 -0.032593835 -0.060241086 -0.05512783 0.017587412 -338.80396 0 Loop time of 24.9312 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.803127117 -338.803957877 -338.803957877 Force two-norm initial, final = 0.621228 9.96622e-05 Force max component initial, final = 0.411249 7.1573e-05 Final line search alpha, max atom move = 1 7.1573e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.417 | 22.417 | 22.417 | 0.0 | 89.91 Neigh | 1.0679 | 1.0679 | 1.0679 | 0.0 | 4.28 Comm | 0.31168 | 0.31168 | 0.31168 | 0.0 | 1.25 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.09 Other | | 1.112 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 212476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212476 -338.75969 -338.75969 53.32413 -284.5735 169.66315 274.88274 -338.75969 0 212500 -338.76025 -338.76025 2.7574717 6.2333338 3.4848736 -1.4457923 -338.76025 0 212600 -338.76031 -338.76031 -2.8587697 -1.5491012 -8.8852647 1.8580567 -338.76031 0 212700 -338.76031 -338.76031 -0.059043172 0.14418581 -0.5002307 0.17891537 -338.76031 0 212800 -338.76031 -338.76031 -0.40012541 -0.16688591 -0.34054043 -0.69294988 -338.76031 0 212900 -338.76031 -338.76031 -0.0062421897 -0.0061504371 0.013939132 -0.026515264 -338.76031 0 213000 -338.76031 -338.76031 -0.00073023915 -0.0049038378 0.0021503353 0.00056278509 -338.76031 0 213100 -338.76031 -338.76031 0.0009238776 0.00045586444 0.00098982862 0.0013259397 -338.76031 0 213200 -338.76031 -338.76031 3.6512619e-05 0.00011951736 9.2189116e-05 -0.00010216862 -338.76031 0 213300 -338.76031 -338.76031 1.3321228e-08 1.1756731e-08 1.0056874e-08 1.8150078e-08 -338.76031 0 213377 -338.76031 -338.76031 -2.4449921e-09 2.2170179e-09 -8.0328307e-09 -1.5191636e-09 -338.76031 0 Loop time of 32.9624 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.759692877 -338.760308835 -338.760308835 Force two-norm initial, final = 0.520602 1.09539e-11 Force max component initial, final = 0.338002 9.54033e-12 Final line search alpha, max atom move = 1 9.54033e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.302 | 30.302 | 30.302 | 0.0 | 91.93 Neigh | 0.56734 | 0.56734 | 0.56734 | 0.0 | 1.72 Comm | 0.75251 | 0.75251 | 0.75251 | 0.0 | 2.28 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 0.01 Other | | 1.337 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213377 -338.72675 -338.72675 41.264877 -207.81245 120.73977 210.86731 -338.72675 0 213400 -338.72707 -338.72707 15.504952 25.610161 5.9209301 14.983765 -338.72707 0 213500 -338.7271 -338.7271 0.59991652 0.71852537 0.4658701 0.61535411 -338.7271 0 213600 -338.7271 -338.7271 0.4714689 0.012992765 0.10947233 1.2919416 -338.7271 0 213700 -338.7271 -338.7271 0.078640963 0.2333361 0.12655233 -0.12396554 -338.7271 0 213800 -338.7271 -338.7271 -0.02639485 -0.022404517 -0.026522984 -0.030257049 -338.7271 0 213900 -338.7271 -338.7271 0.0014979019 0.00054517729 -0.00037667895 0.0043252073 -338.7271 0 214000 -338.7271 -338.7271 -0.0012495657 0.0038035472 -0.004781048 -0.0027711964 -338.7271 0 214100 -338.7271 -338.7271 -4.7390014e-06 -0.0006841806 0.00048567692 0.00018428668 -338.7271 0 214200 -338.7271 -338.7271 3.1042003e-09 3.3020613e-08 -3.9401293e-10 -2.3313999e-08 -338.7271 0 214300 -338.7271 -338.7271 -2.631499e-08 -2.7579149e-08 -7.2079314e-09 -4.4157889e-08 -338.7271 0 214381 -338.7271 -338.7271 -4.9086335e-09 -1.6148186e-09 -9.387281e-10 -1.2172354e-08 -338.7271 0 Loop time of 36.5731 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.726747209 -338.727100539 -338.727100539 Force two-norm initial, final = 0.387026 1.58152e-11 Force max component initial, final = 0.250479 1.4458e-11 Final line search alpha, max atom move = 1 1.4458e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.061 | 34.061 | 34.061 | 0.0 | 93.13 Neigh | 0.34246 | 0.34246 | 0.34246 | 0.0 | 0.94 Comm | 0.66389 | 0.66389 | 0.66389 | 0.0 | 1.82 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0025644 | 0.0025644 | 0.0025644 | 0.0 | 0.01 Other | | 1.502 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214381 -338.70685 -338.70685 25.109033 -123.19545 71.466224 127.05633 -338.70685 0 214400 -338.70696 -338.70696 -16.486664 8.589292 -7.4317871 -50.617498 -338.70696 0 214500 -338.70698 -338.70698 -0.96275947 0.59792813 -1.0353246 -2.450882 -338.70698 0 214600 -338.70698 -338.70698 0.044502741 0.30718519 -0.52789636 0.35421938 -338.70698 0 214700 -338.70698 -338.70698 -0.021632603 -0.023785637 -0.024456211 -0.01665596 -338.70698 0 214721 -338.70698 -338.70698 -0.011098948 -0.0091693995 -0.014766337 -0.0093611063 -338.70698 0 Loop time of 12.4679 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.706848458 -338.70697995 -338.70697995 Force two-norm initial, final = 0.23125 2.62071e-05 Force max component initial, final = 0.150933 1.75409e-05 Final line search alpha, max atom move = 1 1.75409e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 92.41 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 1.62 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 1.26 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.01 Other | | 0.5863 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214721 -338.70144 -338.70144 7.002543 -32.995186 19.683634 34.319181 -338.70144 0 214800 -338.70145 -338.70145 -0.15510066 -0.71157763 -0.26362756 0.50990322 -338.70145 0 214900 -338.70145 -338.70145 0.52324571 0.47304713 0.82101751 0.2756725 -338.70145 0 215000 -338.70145 -338.70145 0.15982075 0.35759876 0.45925311 -0.33738962 -338.70145 0 215100 -338.70145 -338.70145 0.076265979 -0.050884836 -0.041242785 0.32092556 -338.70145 0 215200 -338.70145 -338.70145 -0.10047436 -0.11071523 -0.095585184 -0.095122681 -338.70145 0 215300 -338.70145 -338.70145 0.095726676 0.15626737 0.13052461 0.00038804822 -338.70145 0 215400 -338.70146 -338.70146 0.021368391 0.019791898 0.00017185305 0.04414142 -338.70146 0 215453 -338.70146 -338.70146 0.0014773758 -0.0017216993 0.0012644446 0.004889382 -338.70146 0 Loop time of 26.5741 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.701440383 -338.701455001 -338.701455001 Force two-norm initial, final = 0.0630844 8.00189e-06 Force max component initial, final = 0.0407701 5.80838e-06 Final line search alpha, max atom move = 1 5.80838e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.671 | 24.671 | 24.671 | 0.0 | 92.84 Neigh | 0.088647 | 0.088647 | 0.088647 | 0.0 | 0.33 Comm | 0.41594 | 0.41594 | 0.41594 | 0.0 | 1.57 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.08 Other | | 1.376 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215453 -338.71087 -338.71087 -14.130235 55.378371 -35.363303 -62.405773 -338.71087 0 215500 -338.7109 -338.7109 -1.9198659 -5.3286616 1.962048 -2.392984 -338.7109 0 215600 -338.71091 -338.71091 0.31591525 -2.1407142 1.528398 1.5600619 -338.71091 0 215700 -338.71091 -338.71091 0.19990441 0.50156167 -0.41453996 0.51269152 -338.71091 0 215800 -338.71091 -338.71091 0.02547726 -0.07421327 0.33617157 -0.18552652 -338.71091 0 215900 -338.71091 -338.71091 0.18783913 0.097152418 0.19357731 0.27278766 -338.71091 0 216000 -338.71091 -338.71091 0.0044235926 0.0072012954 0.0020002151 0.0040692671 -338.71091 0 216100 -338.71091 -338.71091 2.7116128e-05 5.6525791e-05 -1.5246441e-05 4.0069035e-05 -338.71091 0 216200 -338.71091 -338.71091 -1.4278392e-08 1.8083507e-06 -4.9885573e-06 3.1373714e-06 -338.71091 0 216234 -338.71091 -338.71091 -3.4078891e-10 1.5667595e-09 -1.8776597e-09 -7.1146648e-10 -338.71091 0 Loop time of 28.3374 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.710873913 -338.710908221 -338.710908221 Force two-norm initial, final = 0.110087 6.57259e-11 Force max component initial, final = 0.0741369 1.51169e-11 Final line search alpha, max atom move = 1 1.51169e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.38 | 26.38 | 26.38 | 0.0 | 93.09 Neigh | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.39 Comm | 0.46153 | 0.46153 | 0.46153 | 0.0 | 1.63 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.15 Other | | 1.344 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 216234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216234 -338.73447 -338.73447 -29.667544 145.27328 -84.328146 -149.94777 -338.73447 0 216300 -338.73464 -338.73464 3.6604425 4.6129966 9.4035919 -3.0352609 -338.73464 0 216400 -338.73465 -338.73465 -0.89883778 -0.65228052 -0.76429511 -1.2799377 -338.73465 0 216500 -338.73465 -338.73465 -0.41422727 -0.80058127 -0.2792843 -0.16281624 -338.73465 0 216600 -338.73465 -338.73465 -0.35859546 -0.17502506 -0.46874582 -0.43201551 -338.73465 0 216700 -338.73465 -338.73465 -0.018586244 -0.023066926 -0.029966914 -0.0027248907 -338.73465 0 216800 -338.73465 -338.73465 -0.003962796 -0.0051550613 -0.0053561112 -0.0013772156 -338.73465 0 216900 -338.73465 -338.73465 0.0027073519 0.0017356074 0.0026117103 0.0037747381 -338.73465 0 217000 -338.73465 -338.73465 -5.542632e-06 -1.8370152e-05 1.0342355e-05 -8.600099e-06 -338.73465 0 217066 -338.73465 -338.73465 -1.3209647e-08 9.3994268e-08 1.3080628e-07 -2.6442949e-07 -338.73465 0 Loop time of 31.0153 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.734471433 -338.734652921 -338.734652921 Force two-norm initial, final = 0.272695 5.07155e-10 Force max component initial, final = 0.178132 3.14145e-10 Final line search alpha, max atom move = 1 3.14145e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.162 | 28.162 | 28.162 | 0.0 | 90.80 Neigh | 0.75798 | 0.75798 | 0.75798 | 0.0 | 2.44 Comm | 0.56499 | 0.56499 | 0.56499 | 0.0 | 1.82 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.01 Other | | 1.528 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 217066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217066 -338.7705 -338.7705 -45.951208 222.95327 -133.40343 -227.40347 -338.7705 0 217100 -338.77089 -338.77089 0.63992588 3.4787457 -1.553081 -0.0058871353 -338.77089 0 217200 -338.77092 -338.77092 3.1424277 1.121027 4.127738 4.178518 -338.77092 0 217300 -338.77092 -338.77092 0.20891886 0.19171028 -0.041019568 0.47606586 -338.77092 0 217400 -338.77092 -338.77092 0.31262985 0.3964303 0.048248042 0.49321121 -338.77092 0 217500 -338.77092 -338.77092 0.090157273 0.11255434 0.13329746 0.024620018 -338.77092 0 217600 -338.77092 -338.77092 -0.065151754 -0.14329038 -0.04131069 -0.010854192 -338.77092 0 217700 -338.77092 -338.77092 -0.0020948561 -0.00030943077 -0.00028992477 -0.0056852127 -338.77092 0 217800 -338.77092 -338.77092 0.0030630905 0.0090159826 0.0095866846 -0.0094133958 -338.77092 0 217900 -338.77092 -338.77092 1.7873181e-06 9.5938295e-05 0.00010582098 -0.00019639732 -338.77092 0 218000 -338.77092 -338.77092 -4.2875792e-08 -2.601003e-08 -6.70742e-08 -3.5543146e-08 -338.77092 0 218089 -338.77092 -338.77092 3.8669448e-09 -1.4831367e-10 9.4328812e-09 2.3162668e-09 -338.77092 0 Loop time of 37.6408 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.770500814 -338.770917792 -338.770917792 Force two-norm initial, final = 0.417845 1.43397e-11 Force max component initial, final = 0.270133 1.12059e-11 Final line search alpha, max atom move = 1 1.12059e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.905 | 34.905 | 34.905 | 0.0 | 92.73 Neigh | 0.46426 | 0.46426 | 0.46426 | 0.0 | 1.23 Comm | 0.62242 | 0.62242 | 0.62242 | 0.0 | 1.65 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.0025845 | 0.0025845 | 0.0025845 | 0.0 | 0.01 Other | | 1.646 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 218089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218089 -338.81604 -338.81604 -55.1658 295.11822 -179.25295 -281.36267 -338.81604 0 218100 -338.81658 -338.81658 0.62716309 -12.780384 -3.9906824 18.652556 -338.81658 0 218200 -338.81669 -338.81669 1.6519514 -1.4591608 4.8266317 1.5883833 -338.81669 0 218300 -338.8167 -338.8167 -0.0047458055 1.2011709 -0.22040832 -0.99499997 -338.8167 0 218400 -338.8167 -338.8167 -0.098648419 0.26348309 -0.37796098 -0.18146737 -338.8167 0 218500 -338.8167 -338.8167 -0.043326957 0.071657034 -0.075139374 -0.12649853 -338.8167 0 218600 -338.8167 -338.8167 -0.033863857 -0.041325131 -0.01656392 -0.04370252 -338.8167 0 218700 -338.8167 -338.8167 -0.013042246 -0.01102233 -0.0029781806 -0.025126228 -338.8167 0 218800 -338.8167 -338.8167 -0.021797449 -0.020881679 -0.021251912 -0.023258756 -338.8167 0 218900 -338.8167 -338.8167 4.3147314e-07 -7.3978095e-06 -6.9854397e-06 1.5677669e-05 -338.8167 0 219000 -338.8167 -338.8167 -3.7056403e-09 -1.1391102e-08 -7.2367305e-09 7.5109115e-09 -338.8167 0 219087 -338.8167 -338.8167 4.8307972e-10 -2.5602587e-09 1.2270503e-09 2.7824476e-09 -338.8167 0 Loop time of 37.3588 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.816038398 -338.816704759 -338.816704759 Force two-norm initial, final = 0.538439 5.41245e-12 Force max component initial, final = 0.350548 3.30535e-12 Final line search alpha, max atom move = 1 3.30535e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.105 | 34.105 | 34.105 | 0.0 | 91.29 Neigh | 1.025 | 1.025 | 1.025 | 0.0 | 2.74 Comm | 0.73275 | 0.73275 | 0.73275 | 0.0 | 1.96 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0025196 | 0.0025196 | 0.0025196 | 0.0 | 0.01 Other | | 1.493 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 219087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219087 -338.86694 -338.86694 -63.200613 346.73072 -220.55535 -315.77721 -338.86694 0 219100 -338.86763 -338.86763 18.688419 41.527436 61.843546 -47.305727 -338.86763 0 219200 -338.86779 -338.86779 -4.279912 -1.5355048 -7.7854238 -3.5188075 -338.86779 0 219300 -338.86779 -338.86779 -0.55078229 0.15185914 -1.9498614 0.14565541 -338.86779 0 219400 -338.86779 -338.86779 0.28788265 0.18560018 -0.24095464 0.91900242 -338.86779 0 219500 -338.86779 -338.86779 -0.26308165 -0.12672844 -0.32706868 -0.33544783 -338.86779 0 219600 -338.86779 -338.86779 -0.015702628 0.078855931 -0.035107511 -0.090856304 -338.86779 0 219700 -338.86779 -338.86779 0.049275492 0.045462717 0.079533167 0.022830593 -338.86779 0 219800 -338.86779 -338.86779 0.025232826 0.022874342 0.010299191 0.042524944 -338.86779 0 219900 -338.86779 -338.86779 0.0041617656 0.0077205125 -0.0060430088 0.010807793 -338.86779 0 220000 -338.86779 -338.86779 0.0012553959 0.009195418 -0.0048173958 -0.00061183448 -338.86779 0 220100 -338.86779 -338.86779 0.00090109391 0.0056272632 0.0029555983 -0.0058795797 -338.86779 0 220200 -338.86779 -338.86779 -0.00053660795 -0.00038973854 -0.00050102982 -0.00071905548 -338.86779 0 220201 -338.86779 -338.86779 4.2853512e-06 6.464568e-05 -6.3410414e-05 1.1620788e-05 -338.86779 0 Loop time of 41.3324 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866944882 -338.867794521 -338.867794521 Force two-norm initial, final = 0.625508 1.34373e-07 Force max component initial, final = 0.411817 7.6749e-08 Final line search alpha, max atom move = 1 7.6749e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 91.76 Neigh | 0.69693 | 0.69693 | 0.69693 | 0.0 | 1.69 Comm | 0.59525 | 0.59525 | 0.59525 | 0.0 | 1.44 Output | 0.057772 | 0.057772 | 0.057772 | 0.0 | 0.14 Modify | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 0.01 Other | | 2.055 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76746 ave 76746 max 76746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76746 Ave neighs/atom = 661.603 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220201 -338.91782 -338.91782 -60.697132 384.09027 -255.50745 -310.67422 -338.91782 0 220300 -338.91869 -338.91869 1.5047199 0.53151751 -3.1747296 7.1573719 -338.91869 0 220400 -338.9187 -338.9187 -0.47264468 0.74264796 -1.4229488 -0.73763322 -338.9187 0 220500 -338.9187 -338.9187 0.31683549 0.28798414 0.22431475 0.43820757 -338.9187 0 220600 -338.9187 -338.9187 0.0163943 0.046665723 0.075272779 -0.072755602 -338.9187 0 220700 -338.9187 -338.9187 -0.0094315018 -0.0083246061 0.035293211 -0.055263111 -338.9187 0 220800 -338.9187 -338.9187 0.008632188 0.0028853211 0.015502643 0.0075085998 -338.9187 0 220900 -338.9187 -338.9187 0.0035431842 0.0041209565 0.0027357113 0.003772885 -338.9187 0 221000 -338.9187 -338.9187 4.5237315e-06 4.5887596e-06 4.4298574e-06 4.5525775e-06 -338.9187 0 221100 -338.9187 -338.9187 -4.9494718e-08 1.2335179e-07 -1.8065724e-07 -9.11787e-08 -338.9187 0 221108 -338.9187 -338.9187 4.5024738e-08 2.6271061e-07 1.8466089e-08 -1.4610248e-07 -338.9187 0 Loop time of 33.7234 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.917821491 -338.918696929 -338.918696929 Force two-norm initial, final = 0.669741 3.58693e-10 Force max component initial, final = 0.456147 3.11855e-10 Final line search alpha, max atom move = 1 3.11855e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.067 | 31.067 | 31.067 | 0.0 | 92.12 Neigh | 0.64558 | 0.64558 | 0.64558 | 0.0 | 1.91 Comm | 0.55532 | 0.55532 | 0.55532 | 0.0 | 1.65 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 0.01 Other | | 1.453 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221108 -338.96221 -338.96221 -53.786281 394.56926 -284.29704 -271.63107 -338.96221 0 221200 -338.96292 -338.96292 18.491791 12.640737 35.704948 7.1296868 -338.96292 0 221300 -338.96293 -338.96293 -1.1183665 -1.8897423 -0.61606664 -0.84929047 -338.96293 0 221400 -338.96293 -338.96293 -0.020491053 -0.41364552 0.58230557 -0.23013321 -338.96293 0 221500 -338.96293 -338.96293 0.058064679 0.046398324 0.061059478 0.066736234 -338.96293 0 221528 -338.96293 -338.96293 0.0058460137 -0.0033125916 0.0042602864 0.016590346 -338.96293 0 Loop time of 15.9783 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.962211163 -338.962930949 -338.962930949 Force two-norm initial, final = 0.668515 2.97883e-05 Force max component initial, final = 0.46855 1.9703e-05 Final line search alpha, max atom move = 1 1.9703e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 89.79 Neigh | 0.72715 | 0.72715 | 0.72715 | 0.0 | 4.55 Comm | 0.22821 | 0.22821 | 0.22821 | 0.0 | 1.43 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.01 Other | | 0.675 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 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 : 221528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221528 -338.99295 -338.99295 -37.07965 378.86868 -302.35743 -187.7502 -338.99295 0 221600 -338.99337 -338.99337 0.9187076 5.6232937 -3.3775655 0.51039453 -338.99337 0 221700 -338.99338 -338.99338 -1.2490435 -1.394242 -1.9115762 -0.44131237 -338.99338 0 221800 -338.99338 -338.99338 1.834641 -0.48446863 2.8509473 3.1374443 -338.99338 0 221900 -338.99338 -338.99338 -0.047998073 -0.053200566 0.008184941 -0.098978593 -338.99338 0 222000 -338.99338 -338.99338 -0.24345921 -0.26663469 -0.13322952 -0.33051344 -338.99338 0 222063 -338.99338 -338.99338 0.0380493 0.032561375 0.0047458184 0.076840706 -338.99338 0 Loop time of 20.1782 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.992945056 -338.993376628 -338.993376628 Force two-norm initial, final = 0.620939 9.95049e-05 Force max component initial, final = 0.449871 9.12461e-05 Final line search alpha, max atom move = 1 9.12461e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 91.32 Neigh | 0.56426 | 0.56426 | 0.56426 | 0.0 | 2.80 Comm | 0.34308 | 0.34308 | 0.34308 | 0.0 | 1.70 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 0.8422 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222063 -339.00304 -339.00304 -13.441174 333.05748 -308.82969 -64.551308 -339.00304 0 222100 -339.0032 -339.0032 -11.715077 -13.621195 -16.795702 -4.7283324 -339.0032 0 222200 -339.00321 -339.00321 -0.70913497 -1.1343332 -0.60421339 -0.38885834 -339.00321 0 222300 -339.00321 -339.00321 -0.67778866 -0.59309718 -0.93510707 -0.50516173 -339.00321 0 222400 -339.00321 -339.00321 -0.48384459 -0.77408541 -0.3889932 -0.28845515 -339.00321 0 222500 -339.00321 -339.00321 -0.0011359254 0.57128651 -1.3692517 0.79455736 -339.00321 0 222600 -339.00321 -339.00321 -0.0029854091 0.0060258616 -0.0084048723 -0.0065772166 -339.00321 0 222700 -339.00321 -339.00321 -0.00072780535 -0.001601588 -0.0014726776 0.00089084957 -339.00321 0 222754 -339.00321 -339.00321 -0.0009726269 -0.00094164505 -0.0013304314 -0.00064580428 -339.00321 0 Loop time of 25.496 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.003037872 -339.003208585 -339.003208585 Force two-norm initial, final = 0.545361 2.3026e-06 Force max component initial, final = 0.395448 1.58013e-06 Final line search alpha, max atom move = 1 1.58013e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.78 | 23.78 | 23.78 | 0.0 | 93.27 Neigh | 0.23324 | 0.23324 | 0.23324 | 0.0 | 0.91 Comm | 0.47716 | 0.47716 | 0.47716 | 0.0 | 1.87 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.01 Other | | 1.003 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 222754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222754 -338.98675 -338.98675 21.361442 264.5476 -300.19992 99.736644 -338.98675 0 222800 -338.98693 -338.98693 -1.129799 -5.4634473 2.3923898 -0.31833935 -338.98693 0 222900 -338.98694 -338.98694 -0.37129562 -1.1099544 2.7273623 -2.7312948 -338.98694 0 223000 -338.98694 -338.98694 0.7141954 1.2287142 1.7189034 -0.8050314 -338.98694 0 223100 -338.98694 -338.98694 0.49103485 1.7796416 -0.43183105 0.12529402 -338.98694 0 223200 -338.98694 -338.98694 -0.069417833 -0.11070606 0.148287 -0.24583444 -338.98694 0 223300 -338.98694 -338.98694 0.0027673763 0.017752684 -0.011383235 0.0019326796 -338.98694 0 223400 -338.98694 -338.98694 0.0054864159 0.0061202914 0.0065524479 0.0037865083 -338.98694 0 223500 -338.98694 -338.98694 0.00032793223 0.00081725126 -0.00014435552 0.00031090093 -338.98694 0 223600 -338.98694 -338.98694 -5.3392933e-07 -1.4669414e-07 -6.5071403e-07 -8.0437982e-07 -338.98694 0 223689 -338.98694 -338.98694 -7.3923452e-09 5.8424296e-10 -1.1034681e-08 -1.1726598e-08 -338.98694 0 Loop time of 34.5513 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.986749826 -338.986938831 -338.986938831 Force two-norm initial, final = 0.491232 2.47747e-11 Force max component initial, final = 0.356429 1.39223e-11 Final line search alpha, max atom move = 1 1.39223e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.164 | 32.164 | 32.164 | 0.0 | 93.09 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 0.92 Comm | 0.58635 | 0.58635 | 0.58635 | 0.0 | 1.70 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0024197 | 0.0024197 | 0.0024197 | 0.0 | 0.01 Other | | 1.48 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 223689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223689 -338.94094 -338.94094 56.572351 168.96211 -282.03083 282.78577 -338.94094 0 223700 -338.94148 -338.94148 9.1246172 6.2161692 5.0297735 16.127909 -338.94148 0 223800 -338.94163 -338.94163 0.89812131 -0.53662704 1.5657357 1.6652552 -338.94163 0 223900 -338.94163 -338.94163 0.34691045 0.77172356 0.40633149 -0.13732371 -338.94163 0 224000 -338.94163 -338.94163 -0.32975262 0.95564559 -1.5222446 -0.42265889 -338.94163 0 224100 -338.94163 -338.94163 0.28175936 0.3301883 -0.16240078 0.67749056 -338.94163 0 224200 -338.94163 -338.94163 -0.0044491706 0.22900349 -0.031984641 -0.21036636 -338.94163 0 224300 -338.94163 -338.94163 -0.038645763 0.025465841 0.027843491 -0.16924662 -338.94163 0 224368 -338.94163 -338.94163 0.04690677 -0.0032651177 0.054690834 0.089294593 -338.94163 0 Loop time of 25.7509 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.940938947 -338.941632242 -338.941632242 Force two-norm initial, final = 0.52507 0.000144157 Force max component initial, final = 0.335758 0.00010601 Final line search alpha, max atom move = 1 0.00010601 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 89.20 Neigh | 0.92 | 0.92 | 0.92 | 0.0 | 3.57 Comm | 0.55626 | 0.55626 | 0.55626 | 0.0 | 2.16 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.15 Other | | 1.266 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 224368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224368 -338.86591 -338.86591 94.215567 64.655424 -252.76601 470.75728 -338.86591 0 224400 -338.8675 -338.8675 -1.4187882 1.7640705 -1.6224497 -4.3979854 -338.8675 0 224500 -338.86762 -338.86762 3.767712 1.4451725 -0.50609219 10.364056 -338.86762 0 224600 -338.86762 -338.86762 -0.1081291 -1.9977882 1.3502961 0.32310473 -338.86762 0 224700 -338.86762 -338.86762 -0.25478408 2.2303751 -1.0430003 -1.9517271 -338.86762 0 224800 -338.86762 -338.86762 0.11068095 0.13965908 0.58869445 -0.39631067 -338.86762 0 224900 -338.86762 -338.86762 -0.028496029 -0.047308053 0.024547313 -0.062727349 -338.86762 0 225000 -338.86762 -338.86762 0.0072747935 0.0060406961 0.0064116888 0.0093719958 -338.86762 0 225100 -338.86762 -338.86762 0.00013463938 0.00016264277 0.00011162729 0.00012964808 -338.86762 0 225200 -338.86762 -338.86762 -9.0358392e-09 2.0087585e-07 -1.1620694e-09 -2.268213e-07 -338.86762 0 225284 -338.86762 -338.86762 -2.1813765e-08 -5.7571679e-08 -1.6480469e-08 8.6108537e-09 -338.86762 0 Loop time of 34.1678 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865907155 -338.867622462 -338.867622462 Force two-norm initial, final = 0.660976 7.25426e-11 Force max component initial, final = 0.558983 6.83679e-11 Final line search alpha, max atom move = 1 6.83679e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.338 | 31.338 | 31.338 | 0.0 | 91.72 Neigh | 0.66964 | 0.66964 | 0.66964 | 0.0 | 1.96 Comm | 0.73438 | 0.73438 | 0.73438 | 0.0 | 2.15 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0022907 | 0.0022907 | 0.0022907 | 0.0 | 0.01 Other | | 1.423 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225284 -338.7654 -338.7654 126.33455 -45.409741 -217.82237 642.23576 -338.7654 0 225300 -338.76789 -338.76789 -65.218281 26.529718 -164.13104 -58.053517 -338.76789 0 225400 -338.76844 -338.76844 4.4278174 -3.8126384 5.5683069 11.527784 -338.76844 0 225500 -338.76844 -338.76844 -2.9663418 -0.38543011 -2.3687556 -6.1448398 -338.76844 0 225600 -338.76844 -338.76844 -0.28858964 -0.97891552 -1.0402305 1.1533771 -338.76844 0 225700 -338.76844 -338.76844 -0.3962285 -0.84214656 -0.84964323 0.50310428 -338.76844 0 225800 -338.76844 -338.76844 -0.02423639 -0.11999643 -0.023515687 0.070802948 -338.76844 0 225900 -338.76844 -338.76844 0.093728412 0.055554592 0.12414898 0.10148166 -338.76844 0 226000 -338.76844 -338.76844 0.018025701 0.021186727 0.027932122 0.0049582544 -338.76844 0 226007 -338.76844 -338.76844 -0.00066755201 0.012530025 -0.0011677463 -0.013364934 -338.76844 0 Loop time of 27.2944 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.765395355 -338.768442038 -338.768442038 Force two-norm initial, final = 0.838811 2.31379e-05 Force max component initial, final = 0.762698 1.58683e-05 Final line search alpha, max atom move = 1 1.58683e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.789 | 24.789 | 24.789 | 0.0 | 90.82 Neigh | 0.79947 | 0.79947 | 0.79947 | 0.0 | 2.93 Comm | 0.55183 | 0.55183 | 0.55183 | 0.0 | 2.02 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.01 Other | | 1.152 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226007 -338.6457 -338.6457 152.71146 -142.69164 -181.97883 782.80485 -338.6457 0 226100 -338.65003 -338.65003 -68.521015 -56.212974 -117.67103 -31.679042 -338.65003 0 226200 -338.65006 -338.65006 -0.50571296 0.31894755 1.2685514 -3.1046379 -338.65006 0 226300 -338.65006 -338.65006 0.62739624 -0.085019659 0.10091105 1.8662973 -338.65006 0 226400 -338.65006 -338.65006 0.0052956905 -0.046560013 0.035476158 0.026970926 -338.65006 0 226500 -338.65006 -338.65006 0.00015261162 -0.00041401438 -0.0014986963 0.0023705455 -338.65006 0 226600 -338.65006 -338.65006 -0.00093603043 0.00012356256 -0.0018780843 -0.0010535696 -338.65006 0 226700 -338.65006 -338.65006 1.5391481e-06 1.4441668e-07 8.0625563e-06 -3.5895288e-06 -338.65006 0 226800 -338.65006 -338.65006 7.660377e-09 3.7258993e-08 2.3761955e-08 -3.8039817e-08 -338.65006 0 226831 -338.65006 -338.65006 -8.2083771e-08 -1.7842913e-07 -3.1141325e-08 -3.6680859e-08 -338.65006 0 Loop time of 31.1013 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.64570471 -338.65006441 -338.65006441 Force two-norm initial, final = 1.00782 2.47365e-10 Force max component initial, final = 0.929799 2.12017e-10 Final line search alpha, max atom move = 1 2.12017e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.128 | 28.128 | 28.128 | 0.0 | 90.44 Neigh | 0.88353 | 0.88353 | 0.88353 | 0.0 | 2.84 Comm | 0.48673 | 0.48673 | 0.48673 | 0.0 | 1.56 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.022448 | 0.022448 | 0.022448 | 0.0 | 0.07 Other | | 1.58 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226831 -338.51441 -338.51441 169.82016 -223.26835 -146.38838 879.1172 -338.51441 0 226900 -338.51958 -338.51958 -8.0373487 -9.6445112 -19.182624 4.7150891 -338.51958 0 227000 -338.5197 -338.5197 -1.1083932 0.13786941 0.3642984 -3.8273474 -338.5197 0 227100 -338.5197 -338.5197 -0.15058288 -2.7635711 3.045327 -0.73350458 -338.5197 0 227200 -338.51971 -338.51971 0.021587736 0.0074370764 0.013378446 0.043947686 -338.51971 0 227300 -338.51971 -338.51971 0.018936604 0.0064288758 0.002124297 0.048256639 -338.51971 0 227400 -338.51971 -338.51971 -0.0014621268 -0.0006566013 -0.00015029195 -0.0035794872 -338.51971 0 227500 -338.51971 -338.51971 0.0035065425 -0.004299262 -0.00052882493 0.015347714 -338.51971 0 227584 -338.51971 -338.51971 -0.00035257993 -0.00038752697 -0.00067278498 2.572149e-06 -338.51971 0 Loop time of 28.428 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.514410347 -338.519705108 -338.519705108 Force two-norm initial, final = 1.13356 9.44686e-07 Force max component initial, final = 1.04443 7.99517e-07 Final line search alpha, max atom move = 1 7.99517e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.525 | 25.525 | 25.525 | 0.0 | 89.79 Neigh | 0.96742 | 0.96742 | 0.96742 | 0.0 | 3.40 Comm | 0.55672 | 0.55672 | 0.55672 | 0.0 | 1.96 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.06 Other | | 1.36 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227584 -338.37902 -338.37902 177.69699 -277.17594 -114.27701 924.54392 -338.37902 0 227600 -338.38372 -338.38372 18.913183 -36.351893 -17.838182 110.92963 -338.38372 0 227700 -338.38469 -338.38469 2.2115461 3.0215837 2.5412939 1.0717606 -338.38469 0 227800 -338.3847 -338.3847 0.46497825 0.63632392 0.28454699 0.47406383 -338.3847 0 227900 -338.3847 -338.3847 0.20826823 0.17035133 0.33523573 0.11921763 -338.3847 0 228000 -338.3847 -338.3847 0.081918162 0.12311777 0.23602242 -0.1133857 -338.3847 0 228100 -338.3847 -338.3847 -0.21430468 -0.23089449 -0.27562252 -0.13639702 -338.3847 0 228200 -338.3847 -338.3847 -0.020478051 -0.020871661 -0.021740602 -0.01882189 -338.3847 0 228300 -338.3847 -338.3847 0.0047488247 -0.00080735612 0.0053268298 0.0097270003 -338.3847 0 228367 -338.3847 -338.3847 0.0010750973 0.0080709101 0.015458616 -0.020304234 -338.3847 0 Loop time of 29.5175 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.379022399 -338.384704094 -338.384704094 Force two-norm initial, final = 1.19825 3.24879e-05 Force max component initial, final = 1.09868 2.41229e-05 Final line search alpha, max atom move = 1 2.41229e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.624 | 26.624 | 26.624 | 0.0 | 90.20 Neigh | 0.94757 | 0.94757 | 0.94757 | 0.0 | 3.21 Comm | 0.56063 | 0.56063 | 0.56063 | 0.0 | 1.90 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022386 | 0.022386 | 0.022386 | 0.0 | 0.08 Other | | 1.362 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228367 -338.24622 -338.24622 176.46855 -309.14459 -87.443495 925.99374 -338.24622 0 228400 -338.25137 -338.25137 -14.269272 9.8974952 24.254203 -76.959515 -338.25137 0 228500 -338.25171 -338.25171 -5.938443 -5.16288 -20.019509 7.3670596 -338.25171 0 228600 -338.25173 -338.25173 -3.6383337 -6.7082731 -3.5361055 -0.67062244 -338.25173 0 228700 -338.25173 -338.25173 -0.88907021 -2.4097317 0.42114336 -0.67862225 -338.25173 0 228800 -338.25173 -338.25173 -0.3744802 0.10017287 -0.038014202 -1.1855993 -338.25173 0 228900 -338.25174 -338.25174 -0.057001 -0.068887122 0.13906889 -0.24118477 -338.25174 0 229000 -338.25174 -338.25174 -0.19226229 -0.16319819 -0.1150481 -0.29854059 -338.25174 0 229100 -338.25174 -338.25174 0.034139232 0.055416783 0.044907938 0.0020929741 -338.25174 0 229200 -338.25174 -338.25174 1.2144459e-06 -7.6730601e-05 -4.56376e-05 0.00012601154 -338.25174 0 229300 -338.25174 -338.25174 -6.1569706e-08 1.0208025e-06 -1.2099806e-06 4.4690356e-09 -338.25174 0 229400 -338.25174 -338.25174 -1.5926711e-08 -1.9457378e-08 -1.4668367e-08 -1.3654388e-08 -338.25174 0 229500 -338.25174 -338.25174 -3.0483324e-09 2.9633201e-09 -4.7608385e-09 -7.3474787e-09 -338.25174 0 229560 -338.25174 -338.25174 -2.7210549e-09 -3.320593e-09 -2.0060219e-09 -2.83655e-09 -338.25174 0 Loop time of 44.9384 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.246215588 -338.251735067 -338.251735067 Force two-norm initial, final = 1.20713 6.61637e-12 Force max component initial, final = 1.10071 3.94927e-12 Final line search alpha, max atom move = 1 3.94927e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.759 | 40.759 | 40.759 | 0.0 | 90.70 Neigh | 1.3769 | 1.3769 | 1.3769 | 0.0 | 3.06 Comm | 0.79852 | 0.79852 | 0.79852 | 0.0 | 1.78 Output | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.00 Modify | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.05 Other | | 1.98 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 125 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 : 229560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229560 -338.12153 -338.12153 167.37742 -317.11599 -65.270275 884.51854 -338.12153 0 229600 -338.12613 -338.12613 14.448739 -24.614563 -0.68009682 68.640876 -338.12613 0 229700 -338.12643 -338.12643 0.18851124 -10.923333 3.9095647 7.5793024 -338.12643 0 229800 -338.12644 -338.12644 0.57762908 -0.027056657 2.7484197 -0.98847578 -338.12644 0 229900 -338.12644 -338.12644 -0.59948919 0.97390981 -1.8901889 -0.88218851 -338.12644 0 230000 -338.12644 -338.12644 0.019623496 0.023551985 0.041041592 -0.0057230882 -338.12644 0 230100 -338.12644 -338.12644 -0.0081073974 -0.029437532 0.10585265 -0.10073731 -338.12644 0 230200 -338.12644 -338.12644 -0.0031856391 0.0061921234 -0.060330906 0.044581865 -338.12644 0 230300 -338.12644 -338.12644 -0.0034010616 -0.017386728 -0.01934481 0.026528353 -338.12644 0 230400 -338.12644 -338.12644 -5.7378538e-05 -0.00012015149 -1.0323002e-05 -4.1661116e-05 -338.12644 0 230431 -338.12644 -338.12644 1.412893e-05 -9.4842556e-05 1.87863e-05 0.00011844305 -338.12644 0 Loop time of 32.8049 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.12153395 -338.126439388 -338.126439388 Force two-norm initial, final = 1.15908 1.82449e-07 Force max component initial, final = 1.05171 1.40805e-07 Final line search alpha, max atom move = 1 1.40805e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.817 | 29.817 | 29.817 | 0.0 | 90.89 Neigh | 1.0116 | 1.0116 | 1.0116 | 0.0 | 3.08 Comm | 0.48557 | 0.48557 | 0.48557 | 0.0 | 1.48 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.07 Other | | 1.467 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 230431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230431 -338.00924 -338.00924 152.04359 -304.07705 -47.253092 807.4609 -338.00924 0 230500 -338.0132 -338.0132 6.1609216 7.4711156 77.210459 -66.198809 -338.0132 0 230600 -338.01324 -338.01324 -1.169017 -1.1133946 -2.0943451 -0.29931139 -338.01324 0 230700 -338.01324 -338.01324 -0.29534682 -0.12097804 -1.6044847 0.83942228 -338.01324 0 230800 -338.01325 -338.01325 0.0083904163 0.043150261 -0.01905921 0.0010801986 -338.01325 0 230900 -338.01325 -338.01325 0.024166599 0.047834862 0.11597691 -0.091311973 -338.01325 0 231000 -338.01325 -338.01325 -0.045245426 -0.082803537 -0.020911563 -0.032021179 -338.01325 0 231100 -338.01325 -338.01325 0.047386849 0.041527408 0.056819707 0.043813433 -338.01325 0 231200 -338.01325 -338.01325 -0.0083052693 -0.015390153 -0.020805147 0.011279492 -338.01325 0 231300 -338.01325 -338.01325 -2.489592e-05 -2.0764925e-05 -3.1086895e-05 -2.2835939e-05 -338.01325 0 231400 -338.01325 -338.01325 -6.0717374e-08 -4.6381499e-08 -4.4548333e-08 -9.122229e-08 -338.01325 0 231441 -338.01325 -338.01325 2.8354595e-09 -1.6487525e-10 4.0735394e-09 4.5977145e-09 -338.01325 0 Loop time of 37.4973 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.009236479 -338.013245161 -338.013245161 Force two-norm initial, final = 1.06265 2.9914e-11 Force max component initial, final = 0.96035 7.42451e-12 Final line search alpha, max atom move = 1 7.42451e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.673 | 34.673 | 34.673 | 0.0 | 92.47 Neigh | 0.62689 | 0.62689 | 0.62689 | 0.0 | 1.67 Comm | 0.58566 | 0.58566 | 0.58566 | 0.0 | 1.56 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.05957 | 0.05957 | 0.05957 | 0.0 | 0.16 Other | | 1.551 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231441 -337.91254 -337.91254 130.96896 -274.05013 -33.753332 700.71034 -337.91254 0 231500 -337.91546 -337.91546 -12.269704 -11.990756 -2.8270211 -21.991333 -337.91546 0 231600 -337.91552 -337.91552 -0.85133403 -2.0696094 2.2183132 -2.7027058 -337.91552 0 231700 -337.91552 -337.91552 0.2021151 -1.1133788 0.89611289 0.82361118 -337.91552 0 231800 -337.91552 -337.91552 0.047217879 0.14522341 0.0022703791 -0.0058401531 -337.91552 0 231900 -337.91552 -337.91552 -0.076750134 -0.061575175 -0.015281075 -0.15339415 -337.91552 0 232000 -337.91552 -337.91552 0.12002686 0.084563035 0.12695127 0.14856626 -337.91552 0 232100 -337.91552 -337.91552 -0.034028095 -0.073825604 -0.028277458 1.8775917e-05 -337.91552 0 232200 -337.91552 -337.91552 0.037809072 0.072805848 0.044135806 -0.0035144366 -337.91552 0 232260 -337.91552 -337.91552 -0.0040834718 -0.002444989 -0.0040418138 -0.0057636125 -337.91552 0 Loop time of 30.3137 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.912536685 -337.915519022 -337.915519022 Force two-norm initial, final = 0.925856 1.16995e-05 Force max component initial, final = 0.833602 6.85586e-06 Final line search alpha, max atom move = 1 6.85586e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.914 | 27.914 | 27.914 | 0.0 | 92.08 Neigh | 0.53984 | 0.53984 | 0.53984 | 0.0 | 1.78 Comm | 0.53943 | 0.53943 | 0.53943 | 0.0 | 1.78 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.01 Other | | 1.318 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232260 -337.83369 -337.83369 106.62879 -231.21863 -23.393319 574.49833 -337.83369 0 232300 -337.8356 -337.8356 9.6897523 6.0139314 14.08362 8.9717061 -337.8356 0 232400 -337.83567 -337.83567 1.045231 1.4091459 -0.31425086 2.040798 -337.83567 0 232500 -337.83567 -337.83567 0.14362693 -0.22941294 1.8275914 -1.1672977 -337.83567 0 232600 -337.83567 -337.83567 -0.44925347 -0.23424891 -0.34469321 -0.76881829 -337.83567 0 232700 -337.83567 -337.83567 0.64370129 0.38742396 0.30375412 1.2399258 -337.83567 0 232800 -337.83567 -337.83567 -0.031852612 -0.043371713 -0.020378478 -0.031807645 -337.83567 0 232900 -337.83567 -337.83567 -0.12115163 -0.26630658 -0.0682306 -0.028917712 -337.83567 0 233000 -337.83567 -337.83567 -0.0038360024 -0.0080343351 -0.001292455 -0.0021812172 -337.83567 0 233030 -337.83567 -337.83567 -0.005728952 -0.0030019501 -0.0082406854 -0.0059442206 -337.83567 0 Loop time of 28.7565 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 = -337.83368589 -337.83567428 -337.83567428 Force two-norm initial, final = 0.76159 1.81006e-05 Force max component initial, final = 0.68361 9.80706e-06 Final line search alpha, max atom move = 1 9.80706e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.989 | 25.989 | 25.989 | 0.0 | 90.38 Neigh | 0.79403 | 0.79403 | 0.79403 | 0.0 | 2.76 Comm | 0.58206 | 0.58206 | 0.58206 | 0.0 | 2.02 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 0.01 Other | | 1.389 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 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 : 233030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233030 -337.77429 -337.77429 81.050987 -177.22552 -14.943335 435.32182 -337.77429 0 233100 -337.7754 -337.7754 0.54906318 2.4764095 -0.98533739 0.15611742 -337.7754 0 233200 -337.77542 -337.77542 3.1811133 5.0692882 -2.5306733 7.0047249 -337.77542 0 233300 -337.77542 -337.77542 0.18248577 1.3548365 -0.68503598 -0.1223432 -337.77542 0 233400 -337.77542 -337.77542 0.4401731 0.29185891 0.36099572 0.66766467 -337.77542 0 233500 -337.77542 -337.77542 0.044822878 0.2838298 0.049103775 -0.19846494 -337.77542 0 233600 -337.77542 -337.77542 0.0039977086 0.0097141705 -0.016644337 0.018923293 -337.77542 0 233700 -337.77542 -337.77542 0.0013333383 0.023177074 -0.0054301148 -0.013746945 -337.77542 0 233800 -337.77542 -337.77542 1.9391346e-05 -0.0014900365 0.0019325749 -0.00038436435 -337.77542 0 233900 -337.77542 -337.77542 7.9272527e-05 1.4796787e-05 3.1242215e-05 0.00019177858 -337.77542 0 234000 -337.77542 -337.77542 2.1934872e-08 2.4805892e-08 2.2873238e-08 1.8125485e-08 -337.77542 0 234059 -337.77542 -337.77542 -3.6647383e-08 -6.0301119e-09 -4.2927441e-08 -6.0984597e-08 -337.77542 0 Loop time of 38.3818 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.774286412 -337.775422266 -337.775422266 Force two-norm initial, final = 0.577765 9.10939e-11 Force max component initial, final = 0.518098 7.2576e-11 Final line search alpha, max atom move = 1 7.2576e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 91.37 Neigh | 0.88206 | 0.88206 | 0.88206 | 0.0 | 2.30 Comm | 0.70194 | 0.70194 | 0.70194 | 0.0 | 1.83 Output | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.05 Modify | 0.00261 | 0.00261 | 0.00261 | 0.0 | 0.01 Other | | 1.703 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76390 ave 76390 max 76390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76390 Ave neighs/atom = 658.534 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 : 234059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234059 -337.73541 -337.73541 52.612427 -118.47723 -8.6500032 284.96451 -337.73541 0 234100 -337.73588 -337.73588 -24.626769 -63.141173 -11.239354 0.50021968 -337.73588 0 234200 -337.7359 -337.7359 -0.93144057 -4.2128609 -1.8297512 3.2482904 -337.7359 0 234300 -337.7359 -337.7359 -0.3282209 -0.35741882 -1.1738082 0.54656432 -337.7359 0 234400 -337.7359 -337.7359 -0.055036897 -0.021640409 0.046209673 -0.18967996 -337.7359 0 234500 -337.7359 -337.7359 0.054096986 0.11044076 0.077353208 -0.025503009 -337.7359 0 234600 -337.7359 -337.7359 0.0029748566 -0.033816057 0.0048587327 0.037881895 -337.7359 0 234700 -337.7359 -337.7359 -0.0032911508 -0.010831651 0.0031462425 -0.002188044 -337.7359 0 234729 -337.7359 -337.7359 0.000735386 6.1910033e-05 0.00025202334 0.0018922246 -337.7359 0 Loop time of 24.7956 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.735410364 -337.735903784 -337.735903784 Force two-norm initial, final = 0.379396 2.55771e-06 Force max component initial, final = 0.3392 2.25226e-06 Final line search alpha, max atom move = 1 2.25226e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.946 | 22.946 | 22.946 | 0.0 | 92.54 Neigh | 0.33896 | 0.33896 | 0.33896 | 0.0 | 1.37 Comm | 0.36656 | 0.36656 | 0.36656 | 0.0 | 1.48 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 1.142 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 234729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234729 -337.71768 -337.71768 23.320859 -55.094673 -3.8148847 128.87214 -337.71768 0 234800 -337.71779 -337.71779 1.7443593 1.3910658 1.8669779 1.9750342 -337.71779 0 234900 -337.7178 -337.7178 -0.45195602 -0.21284152 -0.92059772 -0.22242881 -337.7178 0 235000 -337.7178 -337.7178 -0.77527782 -0.39222626 -1.4907937 -0.44281347 -337.7178 0 235100 -337.7178 -337.7178 0.05464478 0.07138052 0.073633069 0.01892075 -337.7178 0 235200 -337.7178 -337.7178 -0.065766803 -0.075141301 -0.15229545 0.030136349 -337.7178 0 235300 -337.7178 -337.7178 -0.01769296 -0.045529586 0.014672986 -0.02222228 -337.7178 0 235400 -337.7178 -337.7178 -0.00076802267 0.013128988 -0.015940577 0.00050752175 -337.7178 0 235471 -337.7178 -337.7178 -0.0011211802 -0.0017198375 -0.0019117005 0.00026799746 -337.7178 0 Loop time of 27.2317 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.717684248 -337.717795755 -337.717795755 Force two-norm initial, final = 0.172813 4.38026e-06 Force max component initial, final = 0.153414 2.27583e-06 Final line search alpha, max atom move = 1 2.27583e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 92.78 Neigh | 0.31873 | 0.31873 | 0.31873 | 0.0 | 1.17 Comm | 0.43086 | 0.43086 | 0.43086 | 0.0 | 1.58 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.01 Other | | 1.214 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 235471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235471 -337.72138 -337.72138 -6.1517126 8.0660293 0.37477547 -26.895943 -337.72138 0 235500 -337.72139 -337.72139 -0.40833843 -0.44959767 -1.6815592 0.90614161 -337.72139 0 235600 -337.72139 -337.72139 -0.026024575 -0.49496717 1.2802055 -0.86331205 -337.72139 0 235700 -337.72139 -337.72139 0.22881401 -0.3663466 1.0824469 -0.029658291 -337.72139 0 235800 -337.72139 -337.72139 -0.12673132 0.56370347 -0.39140905 -0.55248839 -337.72139 0 235900 -337.72139 -337.72139 0.014393765 0.047431367 -0.039697188 0.035447117 -337.72139 0 236000 -337.72139 -337.72139 -0.0024411207 -0.013247098 0.019507555 -0.013583819 -337.72139 0 236100 -337.72139 -337.72139 -0.00043500168 0.0034465676 0.011272281 -0.016023854 -337.72139 0 236200 -337.72139 -337.72139 0.001414906 0.0036286309 0.0053110825 -0.0046949953 -337.72139 0 236300 -337.72139 -337.72139 0.0076330971 0.0091395217 0.00054478421 0.013214985 -337.72139 0 236400 -337.72139 -337.72139 -0.00096629969 0.0018771654 -0.0023472781 -0.0024287864 -337.72139 0 236412 -337.72139 -337.72139 -0.0023316261 -0.0021303673 -0.0016589187 -0.0032055922 -337.72139 0 Loop time of 34.3099 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.721375247 -337.721390515 -337.721390515 Force two-norm initial, final = 0.0372869 5.9014e-06 Force max component initial, final = 0.0320194 3.81624e-06 Final line search alpha, max atom move = 1 3.81624e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.061 | 32.061 | 32.061 | 0.0 | 93.45 Neigh | 0.17373 | 0.17373 | 0.17373 | 0.0 | 0.51 Comm | 0.49494 | 0.49494 | 0.49494 | 0.0 | 1.44 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.01 Other | | 1.577 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 236412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236412 -337.74644 -337.74644 -33.814387 72.407239 5.7112419 -179.56164 -337.74644 0 236500 -337.74665 -337.74665 2.7292707 1.1856064 1.9825925 5.0196132 -337.74665 0 236600 -337.74665 -337.74665 -0.11324077 -0.70298846 -0.086233678 0.44949984 -337.74665 0 236700 -337.74665 -337.74665 -0.042393167 -0.53994357 0.3155154 0.097248672 -337.74665 0 236800 -337.74665 -337.74665 0.0077103222 -0.073505147 -0.014237965 0.11087408 -337.74665 0 236900 -337.74665 -337.74665 -0.051681195 -0.031566506 -0.06136464 -0.062112439 -337.74665 0 237000 -337.74665 -337.74665 -0.022997862 -0.028439769 -0.023737677 -0.016816139 -337.74665 0 237100 -337.74665 -337.74665 0.002037892 0.0044842555 -0.010136544 0.011765965 -337.74665 0 237170 -337.74665 -337.74665 0.0010712807 0.0026807628 -0.00074787944 0.0012809587 -337.74665 0 Loop time of 28.0198 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.746442981 -337.746648456 -337.746648456 Force two-norm initial, final = 0.238289 3.77803e-06 Force max component initial, final = 0.213764 3.19105e-06 Final line search alpha, max atom move = 1 3.19105e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.732 | 25.732 | 25.732 | 0.0 | 91.83 Neigh | 0.37047 | 0.37047 | 0.37047 | 0.0 | 1.32 Comm | 0.48698 | 0.48698 | 0.48698 | 0.0 | 1.74 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.01 Other | | 1.429 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 237170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237170 -337.79249 -337.79249 -60.452999 134.38624 11.338598 -327.08384 -337.79249 0 237200 -337.79308 -337.79308 -8.9131085 7.4132587 -43.892156 9.7395713 -337.79308 0 237300 -337.79315 -337.79315 4.0797093 5.7630022 3.896947 2.5791788 -337.79315 0 237400 -337.79315 -337.79315 -0.88752434 -1.8566459 0.62749773 -1.4334249 -337.79315 0 237500 -337.79315 -337.79315 0.0015506977 0.009450979 0.037710718 -0.042509604 -337.79315 0 237600 -337.79315 -337.79315 -0.0090942115 0.017327849 -0.11295448 0.068343996 -337.79315 0 237649 -337.79315 -337.79315 -0.00031029096 0.022427289 0.029136267 -0.052494429 -337.79315 0 Loop time of 17.9804 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.792485801 -337.793151336 -337.793151336 Force two-norm initial, final = 0.434693 7.71009e-05 Force max component initial, final = 0.389362 6.24928e-05 Final line search alpha, max atom move = 1 6.24928e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.308 | 16.308 | 16.308 | 0.0 | 90.70 Neigh | 0.62429 | 0.62429 | 0.62429 | 0.0 | 3.47 Comm | 0.2707 | 0.2707 | 0.2707 | 0.0 | 1.51 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.01 Other | | 0.7762 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237649 -337.85872 -337.85872 -85.903108 189.5568 18.140727 -465.40685 -337.85872 0 237700 -337.85998 -337.85998 7.5814774 2.1986514 27.279317 -6.7335362 -337.85998 0 237800 -337.86006 -337.86006 -1.8478907 8.0242897 4.1332437 -17.701206 -337.86006 0 237900 -337.86008 -337.86008 2.8718724 2.6687019 1.0797879 4.8671274 -337.86008 0 238000 -337.86008 -337.86008 -0.25361837 -0.5447967 0.16764499 -0.38370339 -337.86008 0 238100 -337.86008 -337.86008 0.17328717 -0.79541004 1.4275325 -0.11226093 -337.86008 0 238200 -337.86008 -337.86008 -0.1627866 -0.15597647 -0.18793366 -0.14444968 -337.86008 0 238300 -337.86008 -337.86008 -0.030777079 -0.067555324 0.010149246 -0.034925159 -337.86008 0 238400 -337.86008 -337.86008 -0.0048567542 0.0083706003 -0.010185678 -0.012755185 -337.86008 0 238415 -337.86008 -337.86008 -0.0010154558 -0.0098498245 0.006024292 0.00077916507 -337.86008 0 Loop time of 29.9584 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.858721454 -337.860079914 -337.860079914 Force two-norm initial, final = 0.617779 2.12913e-05 Force max component initial, final = 0.553959 1.17206e-05 Final line search alpha, max atom move = 1 1.17206e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.116 | 26.116 | 26.116 | 0.0 | 87.17 Neigh | 1.9582 | 1.9582 | 1.9582 | 0.0 | 6.54 Comm | 0.68677 | 0.68677 | 0.68677 | 0.0 | 2.29 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.195 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 180 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 : 238415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238415 -337.9439 -337.9439 -108.49229 236.80809 27.078355 -589.36331 -337.9439 0 238500 -337.94608 -337.94608 12.653633 20.573633 9.9064696 7.4807954 -337.94608 0 238600 -337.94612 -337.94612 -1.304008 -0.3640348 -4.1776187 0.62962955 -337.94612 0 238700 -337.94613 -337.94613 -0.31062765 0.45276717 0.24025678 -1.6249069 -337.94613 0 238800 -337.94613 -337.94613 -0.078289174 0.025410163 0.17093648 -0.43121417 -337.94613 0 238900 -337.94613 -337.94613 -0.17062459 -0.21523017 -0.056543518 -0.24010009 -337.94613 0 239000 -337.94613 -337.94613 0.033886085 0.050670541 0.071551689 -0.020563974 -337.94613 0 239100 -337.94613 -337.94613 0.028036255 0.12824846 0.12235533 -0.16649503 -337.94613 0 239136 -337.94613 -337.94613 0.03311305 0.018664821 0.040415676 0.040258652 -337.94613 0 Loop time of 27.1577 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.943903392 -337.946125561 -337.946125561 Force two-norm initial, final = 0.781236 8.76782e-05 Force max component initial, final = 0.701389 4.80912e-05 Final line search alpha, max atom move = 1 4.80912e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.741 | 24.741 | 24.741 | 0.0 | 91.10 Neigh | 0.85142 | 0.85142 | 0.85142 | 0.0 | 3.14 Comm | 0.57069 | 0.57069 | 0.57069 | 0.0 | 2.10 Output | 0.016702 | 0.016702 | 0.016702 | 0.0 | 0.06 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.08 Other | | 0.9556 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 239136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239136 -338.04617 -338.04617 -130.70129 270.97037 36.742841 -699.81707 -338.04617 0 239200 -338.04923 -338.04923 13.9146 15.961056 8.3985704 17.384173 -338.04923 0 239300 -338.04935 -338.04935 -3.9105753 -3.9387894 -1.9056819 -5.8872546 -338.04935 0 239400 -338.04935 -338.04935 -0.91931515 0.084761182 -1.1268526 -1.7158541 -338.04935 0 239500 -338.04935 -338.04935 -1.1744241 -1.1685719 -1.0477188 -1.3069817 -338.04935 0 239600 -338.04936 -338.04936 0.20375415 0.58713799 0.039981005 -0.015856551 -338.04936 0 239700 -338.04936 -338.04936 0.0020751774 0.033210315 -0.0040501617 -0.022934621 -338.04936 0 239800 -338.04936 -338.04936 -0.01168103 -0.024449058 -0.020981267 0.010387234 -338.04936 0 239846 -338.04936 -338.04936 -0.00057162653 -0.00070895275 -0.00059842609 -0.00040750075 -338.04936 0 Loop time of 26.5179 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.046165386 -338.049355047 -338.049355047 Force two-norm initial, final = 0.923495 2.06122e-06 Force max component initial, final = 0.83267 8.43167e-07 Final line search alpha, max atom move = 1 8.43167e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.139 | 24.139 | 24.139 | 0.0 | 91.03 Neigh | 0.74316 | 0.74316 | 0.74316 | 0.0 | 2.80 Comm | 0.515 | 0.515 | 0.515 | 0.0 | 1.94 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 1.119 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 239846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239846 -338.16298 -338.16298 -146.58402 294.35183 50.935874 -785.03976 -338.16298 0 239900 -338.16691 -338.16691 -11.827505 13.884775 -12.838912 -36.528378 -338.16691 0 240000 -338.16709 -338.16709 6.8302774 2.7497626 8.8645095 8.8765601 -338.16709 0 240100 -338.16709 -338.16709 -0.45307121 -0.78106997 0.036310135 -0.61445378 -338.16709 0 240200 -338.16709 -338.16709 0.80018366 0.93713304 0.86070489 0.60271306 -338.16709 0 240300 -338.16709 -338.16709 -0.045324259 -0.0052198565 -0.078250219 -0.052502702 -338.16709 0 240400 -338.16709 -338.16709 -0.031423374 -0.00040626797 -0.063091446 -0.030772407 -338.16709 0 240500 -338.16709 -338.16709 0.0028999218 0.00092846364 0.005161716 0.0026095859 -338.16709 0 240600 -338.16709 -338.16709 -1.3322904e-05 0.00027271007 0.00056547334 -0.00087815212 -338.16709 0 240700 -338.16709 -338.16709 7.698415e-08 7.1117628e-08 7.4822064e-08 8.5012758e-08 -338.16709 0 240800 -338.16709 -338.16709 6.6395317e-09 1.0981092e-08 1.0803257e-08 -1.8657541e-09 -338.16709 0 240806 -338.16709 -338.16709 5.6819162e-10 7.3511307e-10 1.8602699e-10 7.834348e-10 -338.16709 0 Loop time of 35.6375 on 1 procs for 960 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.162975457 -338.1670879 -338.1670879 Force two-norm initial, final = 1.03287 7.33634e-12 Force max component initial, final = 0.933847 1.61795e-12 Final line search alpha, max atom move = 1 1.61795e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.382 | 32.382 | 32.382 | 0.0 | 90.87 Neigh | 1.0416 | 1.0416 | 1.0416 | 0.0 | 2.92 Comm | 0.58289 | 0.58289 | 0.58289 | 0.0 | 1.64 Output | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.06 Modify | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 0.01 Other | | 1.607 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 240806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240806 -338.29071 -338.29071 -161.34943 294.56652 67.552745 -846.16756 -338.29071 0 240900 -338.29546 -338.29546 -9.358161 -10.416669 2.1779597 -19.835773 -338.29546 0 241000 -338.2956 -338.2956 -3.5641534 2.7505777 -11.3229 -2.1201378 -338.2956 0 241100 -338.2956 -338.2956 0.69306213 2.4174842 -0.56332994 0.22503216 -338.2956 0 241200 -338.2956 -338.2956 -0.60428095 -0.87693528 -0.44951903 -0.48638853 -338.2956 0 241300 -338.2956 -338.2956 -0.2634902 -0.24879666 -0.37773502 -0.16393891 -338.2956 0 241400 -338.2956 -338.2956 0.0070177006 0.029884137 0.095622629 -0.10445366 -338.2956 0 241482 -338.2956 -338.2956 0.051946263 0.016524183 0.053343983 0.085970622 -338.2956 0 Loop time of 25.7634 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.290712773 -338.295602613 -338.295602613 Force two-norm initial, final = 1.10552 0.000144889 Force max component initial, final = 1.0063 0.00010226 Final line search alpha, max atom move = 1 0.00010226 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 89.55 Neigh | 1.1962 | 1.1962 | 1.1962 | 0.0 | 4.64 Comm | 0.30895 | 0.30895 | 0.30895 | 0.0 | 1.20 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 1.185 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 113 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241482 -338.42474 -338.42474 -166.31025 280.65381 90.013706 -869.59825 -338.42474 0 241500 -338.42904 -338.42904 20.308468 81.729209 -55.425614 34.621807 -338.42904 0 241600 -338.42999 -338.42999 3.1602962 67.542775 -43.964458 -14.097428 -338.42999 0 241700 -338.43007 -338.43007 3.6919975 7.4835882 -0.27565057 3.8680548 -338.43007 0 241800 -338.43007 -338.43007 -0.4106693 -0.39769708 0.80104462 -1.6353554 -338.43007 0 241900 -338.43007 -338.43007 -0.56542521 -0.64492448 -1.1110089 0.059657717 -338.43007 0 242000 -338.43007 -338.43007 -0.27649106 -0.26581623 -0.56815061 0.0044936572 -338.43007 0 242100 -338.43007 -338.43007 0.0031837349 -0.0061105379 0.005405776 0.010255967 -338.43007 0 242141 -338.43007 -338.43007 -0.0062444072 -0.0044480012 -0.009306988 -0.0049782324 -338.43007 0 Loop time of 24.5383 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.424740897 -338.430067961 -338.430067961 Force two-norm initial, final = 1.13065 1.49106e-05 Force max component initial, final = 1.03387 1.10625e-05 Final line search alpha, max atom move = 1 1.10625e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.829 | 21.829 | 21.829 | 0.0 | 88.96 Neigh | 1.1375 | 1.1375 | 1.1375 | 0.0 | 4.64 Comm | 0.42712 | 0.42712 | 0.42712 | 0.0 | 1.74 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.01 Other | | 1.143 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242141 -338.55916 -338.55916 -164.76379 244.2555 116.66762 -855.2145 -338.55916 0 242200 -338.56427 -338.56427 -37.933133 41.672538 -79.090582 -76.381355 -338.56427 0 242300 -338.56447 -338.56447 1.9797729 1.8047644 0.90107376 3.2334804 -338.56447 0 242400 -338.56447 -338.56447 0.82433625 -0.44414265 -1.1619553 4.0791067 -338.56447 0 242500 -338.56447 -338.56447 -0.038318539 -0.20887485 0.14741866 -0.053499425 -338.56447 0 242600 -338.56447 -338.56447 0.040221297 0.31148558 -0.27915671 0.088335025 -338.56447 0 242700 -338.56447 -338.56447 0.12171676 0.039032981 0.19533335 0.13078393 -338.56447 0 242800 -338.56447 -338.56447 0.040573435 0.0080720725 -0.11287432 0.22652255 -338.56447 0 242900 -338.56447 -338.56447 -0.0051792733 -0.0034720157 -0.027315992 0.015250187 -338.56447 0 243000 -338.56447 -338.56447 -0.00036172934 0.00077471736 0.0010474206 -0.002907326 -338.56447 0 243100 -338.56447 -338.56447 0.00052139676 0.00057048835 0.00073484219 0.00025885973 -338.56447 0 243200 -338.56447 -338.56447 6.592672e-06 -0.0016593736 0.0011431416 0.00053600999 -338.56447 0 243300 -338.56447 -338.56447 -5.0783555e-07 -5.3407209e-07 -4.0048372e-07 -5.8895084e-07 -338.56447 0 243394 -338.56447 -338.56447 -3.0566373e-09 -2.3821529e-09 -2.943522e-09 -3.844237e-09 -338.56447 0 Loop time of 46.4786 on 1 procs for 1253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.559156339 -338.56447264 -338.56447264 Force two-norm initial, final = 1.10561 7.21883e-12 Force max component initial, final = 1.01648 4.57025e-12 Final line search alpha, max atom move = 1 4.57025e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.608 | 42.608 | 42.608 | 0.0 | 91.67 Neigh | 0.95721 | 0.95721 | 0.95721 | 0.0 | 2.06 Comm | 0.79888 | 0.79888 | 0.79888 | 0.0 | 1.72 Output | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.00 Modify | 0.060333 | 0.060333 | 0.060333 | 0.0 | 0.13 Other | | 2.054 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243394 -338.68707 -338.68707 -154.7008 187.09261 147.79102 -798.98603 -338.68707 0 243400 -338.69011 -338.69011 -59.90695 -19.085591 -145.95035 -14.684905 -338.69011 0 243500 -338.69183 -338.69183 23.589352 -3.8864363 49.334953 25.31954 -338.69183 0 243600 -338.69185 -338.69185 -3.4095126 -3.7493075 -3.4600177 -3.0192127 -338.69185 0 243700 -338.69185 -338.69185 -1.0615451 -0.79789256 -1.1171796 -1.2695631 -338.69185 0 243800 -338.69185 -338.69185 -0.48148085 -0.22876749 -0.2745259 -0.94114918 -338.69185 0 243900 -338.69185 -338.69185 -0.20355381 -0.057394327 -0.2885328 -0.2647343 -338.69185 0 244000 -338.69185 -338.69185 0.0030149299 0.0062747229 0.0018392809 0.00093078587 -338.69185 0 244100 -338.69185 -338.69185 0.0078572693 0.0081321677 0.0084785728 0.0069610674 -338.69185 0 244200 -338.69185 -338.69185 2.7847524e-07 -3.6702832e-06 -4.014914e-06 8.5206229e-06 -338.69185 0 244291 -338.69185 -338.69185 -4.7032865e-07 -6.0913593e-07 -4.3291107e-07 -3.6893894e-07 -338.69185 0 Loop time of 33.186 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.687073642 -338.691850209 -338.691850209 Force two-norm initial, final = 1.02856 1.00091e-09 Force max component initial, final = 0.949393 7.23471e-10 Final line search alpha, max atom move = 1 7.23471e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.285 | 30.285 | 30.285 | 0.0 | 91.26 Neigh | 0.66013 | 0.66013 | 0.66013 | 0.0 | 1.99 Comm | 0.50978 | 0.50978 | 0.50978 | 0.0 | 1.54 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.01 Other | | 1.728 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 63 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 : 244291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244291 -338.801 -338.801 -136.78042 106.85621 182.95564 -700.15312 -338.801 0 244300 -338.80381 -338.80381 -27.222245 120.95179 27.572174 -230.1907 -338.80381 0 244400 -338.80475 -338.80475 -2.3341252 -4.1953836 -2.3224931 -0.48449893 -338.80475 0 244500 -338.80476 -338.80476 1.2602229 -0.14798512 1.3644361 2.5642176 -338.80476 0 244600 -338.80476 -338.80476 -0.064668366 -0.5650979 0.26763732 0.10345548 -338.80476 0 244700 -338.80476 -338.80476 -0.15962809 0.1576342 -0.40788324 -0.22863522 -338.80476 0 244800 -338.80476 -338.80476 -0.0057187104 -0.0067858025 0.0078957993 -0.018266128 -338.80476 0 244900 -338.80476 -338.80476 0.0017931728 0.0021519379 0.0012559069 0.0019716735 -338.80476 0 245000 -338.80476 -338.80476 -1.130646e-07 -6.3103156e-06 6.1847552e-06 -2.1363339e-07 -338.80476 0 245100 -338.80476 -338.80476 2.6230573e-09 -1.3963986e-10 6.3934163e-09 1.6153956e-09 -338.80476 0 245101 -338.80476 -338.80476 -1.6252314e-08 -1.5136669e-08 -8.8662435e-10 -3.2733648e-08 -338.80476 0 Loop time of 30.3681 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.80099728 -338.804761464 -338.804761464 Force two-norm initial, final = 0.90277 4.39008e-11 Force max component initial, final = 0.83175 3.88952e-11 Final line search alpha, max atom move = 1 3.88952e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 89.93 Neigh | 1.1896 | 1.1896 | 1.1896 | 0.0 | 3.92 Comm | 0.62211 | 0.62211 | 0.62211 | 0.0 | 2.05 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.01 Other | | 1.244 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245101 -338.89375 -338.89375 -111.33943 10.92626 218.37683 -563.32138 -338.89375 0 245200 -338.89618 -338.89618 -5.7517734 2.5926765 -5.7149697 -14.133027 -338.89618 0 245300 -338.89624 -338.89624 0.24212874 0.030175507 0.24955388 0.44665684 -338.89624 0 245400 -338.89625 -338.89625 1.0199388 2.7850241 0.61310123 -0.33830906 -338.89625 0 245500 -338.89625 -338.89625 0.01713205 0.13813921 0.025813306 -0.11255636 -338.89625 0 245600 -338.89625 -338.89625 0.024851321 0.12287767 0.00046873543 -0.048792444 -338.89625 0 245700 -338.89625 -338.89625 -0.19257722 -0.17958375 -0.20280136 -0.19534654 -338.89625 0 245800 -338.89625 -338.89625 0.054716438 0.043918798 0.076357691 0.043872825 -338.89625 0 245900 -338.89625 -338.89625 0.0075329271 0.01508692 -0.00055300909 0.0080648703 -338.89625 0 246000 -338.89625 -338.89625 0.0033148126 0.01207411 0.0071890061 -0.009318678 -338.89625 0 246100 -338.89625 -338.89625 -0.00077778395 0.00034176088 0.0019592412 -0.0046343539 -338.89625 0 246107 -338.89625 -338.89625 -0.0053322835 -0.0015667958 -0.006472935 -0.0079571197 -338.89625 0 Loop time of 37.5324 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.893747529 -338.89624631 -338.89624631 Force two-norm initial, final = 0.744663 1.39919e-05 Force max component initial, final = 0.669061 9.45265e-06 Final line search alpha, max atom move = 1 9.45265e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.032 | 34.032 | 34.032 | 0.0 | 90.67 Neigh | 1.1751 | 1.1751 | 1.1751 | 0.0 | 3.13 Comm | 0.53062 | 0.53062 | 0.53062 | 0.0 | 1.41 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.12 Other | | 1.75 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 246107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246107 -338.95975 -338.95975 -75.478226 -93.132879 255.53736 -388.83915 -338.95975 0 246200 -338.96101 -338.96101 3.2432856 2.5252247 14.690396 -7.4857639 -338.96101 0 246300 -338.96103 -338.96103 0.057146811 -1.4971114 1.312671 0.35588082 -338.96103 0 246400 -338.96103 -338.96103 0.25799476 1.3575556 -0.81589392 0.23232257 -338.96103 0 246500 -338.96103 -338.96103 0.15745487 -0.023569087 0.27746943 0.21846428 -338.96103 0 246600 -338.96103 -338.96103 -0.051648517 -0.11908504 -0.0041983119 -0.031662205 -338.96103 0 246700 -338.96103 -338.96103 -0.022113371 -0.012066638 -0.029337513 -0.024935963 -338.96103 0 246716 -338.96103 -338.96103 -0.013458218 -0.019750986 -0.011810862 -0.0088128062 -338.96103 0 Loop time of 23.0238 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.959745655 -338.961031892 -338.961031892 Force two-norm initial, final = 0.580957 3.06068e-05 Force max component initial, final = 0.46175 2.34536e-05 Final line search alpha, max atom move = 1 2.34536e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 90.11 Neigh | 0.84144 | 0.84144 | 0.84144 | 0.0 | 3.65 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 1.45 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.01 Other | | 1.1 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 246716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246716 -338.99613 -338.99613 -43.509607 -198.32193 283.83813 -216.04502 -338.99613 0 246800 -338.99658 -338.99658 -3.9672665 -6.5071191 1.7253252 -7.1200056 -338.99658 0 246900 -338.99659 -338.99659 0.26503867 0.037817169 0.95227555 -0.19497672 -338.99659 0 247000 -338.99659 -338.99659 0.85883723 1.8138379 0.76449823 -0.0018244715 -338.99659 0 247100 -338.99659 -338.99659 -0.034737729 -0.032131802 -0.056618474 -0.015462911 -338.99659 0 247200 -338.99659 -338.99659 -0.00063473575 -0.003354737 -0.00084736493 0.0022978947 -338.99659 0 247300 -338.99659 -338.99659 0.0017247347 0.0021448584 0.0012278035 0.0018015423 -338.99659 0 247400 -338.99659 -338.99659 -0.00010322126 -0.00010404818 -8.7437566e-06 -0.00019687183 -338.99659 0 247500 -338.99659 -338.99659 -1.621214e-08 4.8270934e-08 -7.1659264e-08 -2.5248091e-08 -338.99659 0 247556 -338.99659 -338.99659 3.4821659e-09 -3.679039e-09 5.4581488e-09 8.6673877e-09 -338.99659 0 Loop time of 30.9609 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.996133653 -338.996593539 -338.996593539 Force two-norm initial, final = 0.49101 1.73512e-11 Force max component initial, final = 0.337023 1.02925e-11 Final line search alpha, max atom move = 1 1.02925e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.283 | 28.283 | 28.283 | 0.0 | 91.35 Neigh | 0.63037 | 0.63037 | 0.63037 | 0.0 | 2.04 Comm | 0.75442 | 0.75442 | 0.75442 | 0.0 | 2.44 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.01 Other | | 1.29 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247556 -339.00357 -339.00357 -9.0780392 -288.93917 302.852 -41.146941 -339.00357 0 247600 -339.0037 -339.0037 3.5279968 -9.3022098 8.6344291 11.251771 -339.0037 0 247700 -339.00371 -339.00371 0.022070867 -0.14070525 -0.075418207 0.28233606 -339.00371 0 247800 -339.00371 -339.00371 -0.73377421 -0.98703915 -0.85679945 -0.35748402 -339.00371 0 247900 -339.00371 -339.00371 0.1000653 0.12214901 0.35409228 -0.17604538 -339.00371 0 248000 -339.00371 -339.00371 -0.033163818 0.05576335 -0.16135514 0.0061003389 -339.00371 0 248100 -339.00371 -339.00371 -0.034843118 -0.10067067 -0.019505087 0.0156464 -339.00371 0 248200 -339.00371 -339.00371 0.023523261 0.049931945 -0.0028023633 0.023440202 -339.00371 0 248300 -339.00371 -339.00371 0.017395824 0.0155748 0.012155652 0.024457021 -339.00371 0 248351 -339.00371 -339.00371 0.024498649 0.044961912 -0.0073788573 0.035912892 -339.00371 0 Loop time of 28.8314 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.003570607 -339.003705612 -339.003705612 Force two-norm initial, final = 0.499881 6.91096e-05 Force max component initial, final = 0.359584 5.33992e-05 Final line search alpha, max atom move = 1 5.33992e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.924 | 26.924 | 26.924 | 0.0 | 93.38 Neigh | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.44 Comm | 0.51205 | 0.51205 | 0.51205 | 0.0 | 1.78 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 1.266 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248351 -338.98607 -338.98607 25.113165 -351.89712 310.22746 117.00916 -338.98607 0 248400 -338.9863 -338.9863 1.1798977 7.1493921 0.41128752 -4.0209866 -338.9863 0 248500 -338.98631 -338.98631 0.76002333 1.6010385 0.61200532 0.067026201 -338.98631 0 248600 -338.98631 -338.98631 0.13498187 0.013079307 0.24423628 0.14763003 -338.98631 0 248700 -338.98631 -338.98631 0.42769208 -0.1951406 0.94618857 0.53202827 -338.98631 0 248800 -338.98631 -338.98631 -0.036046667 -0.01298197 -0.068351544 -0.026806486 -338.98631 0 248900 -338.98631 -338.98631 -0.086699549 -0.11255949 -0.11089034 -0.036648817 -338.98631 0 248942 -338.98631 -338.98631 0.044239469 0.064589475 0.065110113 0.0030188179 -338.98631 0 Loop time of 21.5462 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.986065754 -338.986308713 -338.986308713 Force two-norm initial, final = 0.575593 0.000109985 Force max component initial, final = 0.417811 7.72836e-05 Final line search alpha, max atom move = 1 7.72836e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.936 | 19.936 | 19.936 | 0.0 | 92.53 Neigh | 0.22729 | 0.22729 | 0.22729 | 0.0 | 1.05 Comm | 0.40216 | 0.40216 | 0.40216 | 0.0 | 1.87 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.01 Other | | 0.9789 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 248942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248942 -338.94476 -338.94476 51.380199 -6.8931811 -94.841069 255.87485 -338.94476 0 249000 -338.94526 -338.94526 -10.657561 -28.345693 -6.8783006 3.2513116 -338.94526 0 249100 -338.94527 -338.94527 -0.20943622 -0.26199082 -0.64233129 0.27601346 -338.94527 0 249200 -338.94527 -338.94527 0.12991089 -0.29923554 0.040708456 0.64825974 -338.94527 0 249300 -338.94527 -338.94527 -0.15400555 -0.2729216 -0.32482577 0.13573072 -338.94527 0 249400 -338.94527 -338.94527 -0.068260561 -0.076971717 -0.096900136 -0.030909829 -338.94527 0 249500 -338.94527 -338.94527 -0.020598871 -0.039144298 -0.046316683 0.023664369 -338.94527 0 249600 -338.94527 -338.94527 -0.0095560725 -0.0032642955 0.016586366 -0.041990288 -338.94527 0 249700 -338.94527 -338.94527 0.016914333 0.020054119 0.017718352 0.012970528 -338.94527 0 249800 -338.94527 -338.94527 -3.9716349e-07 2.3097392e-05 1.7168273e-05 -4.1457155e-05 -338.94527 0 249900 -338.94527 -338.94527 -6.9357253e-09 -1.0206759e-08 -1.3074365e-07 1.2014323e-07 -338.94527 0 250000 -338.94527 -338.94527 -6.3667135e-08 -1.201463e-07 1.1905255e-08 -8.2760358e-08 -338.94527 0 250100 -338.94527 -338.94527 1.7727797e-10 -1.4620203e-09 1.4058311e-09 5.8802308e-10 -338.94527 0 250200 -338.94527 -338.94527 -1.3189687e-09 4.5609775e-09 -6.1380218e-09 -2.3798618e-09 -338.94527 0 250278 -338.94527 -338.94527 -4.9018531e-10 -1.6246152e-09 -1.8803595e-09 2.0344188e-09 -338.94527 0 Loop time of 48.6234 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.944756097 -338.945272766 -338.945272766 Force two-norm initial, final = 0.336799 4.064e-12 Force max component initial, final = 0.303817 2.41533e-12 Final line search alpha, max atom move = 1 2.41533e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.302 | 45.302 | 45.302 | 0.0 | 93.17 Neigh | 0.33931 | 0.33931 | 0.33931 | 0.0 | 0.70 Comm | 0.96602 | 0.96602 | 0.96602 | 0.0 | 1.99 Output | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.00 Modify | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.05 Other | | 1.991 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250278 -338.90147 -338.90147 53.063648 -389.73358 275.17609 273.74844 -338.90147 0 250300 -338.90211 -338.90211 27.058095 15.151356 42.858556 23.164372 -338.90211 0 250400 -338.90218 -338.90218 -0.42060306 0.51114022 -1.1034214 -0.66952797 -338.90218 0 250500 -338.90218 -338.90218 0.17186882 -0.18553849 0.72874085 -0.027595891 -338.90218 0 250600 -338.90218 -338.90218 0.10944983 0.44265451 0.16953864 -0.28384365 -338.90218 0 250700 -338.90218 -338.90218 0.016254255 0.025569038 -0.044685339 0.067879066 -338.90218 0 250800 -338.90218 -338.90218 -0.0016708982 -0.00016267623 0.0030907726 -0.0079407911 -338.90218 0 250900 -338.90218 -338.90218 0.0035377392 0.0027494882 0.0021720018 0.0056917275 -338.90218 0 251000 -338.90218 -338.90218 -2.259601e-05 -8.615951e-05 -1.8715475e-05 3.7086955e-05 -338.90218 0 251100 -338.90218 -338.90218 -2.1334727e-08 1.6068453e-08 -5.8310785e-08 -2.1761849e-08 -338.90218 0 251160 -338.90218 -338.90218 7.7054483e-09 1.9431488e-08 -1.4248636e-08 1.7933493e-08 -338.90218 0 Loop time of 32.1281 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901467813 -338.902183926 -338.902183926 Force two-norm initial, final = 0.66044 3.6644e-11 Force max component initial, final = 0.462782 2.30846e-11 Final line search alpha, max atom move = 1 2.30846e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.659 | 29.659 | 29.659 | 0.0 | 92.31 Neigh | 0.35429 | 0.35429 | 0.35429 | 0.0 | 1.10 Comm | 0.6835 | 0.6835 | 0.6835 | 0.0 | 2.13 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.01 Other | | 1.429 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 251160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251160 -338.84807 -338.84807 66.202837 -397.74075 257.52954 338.81973 -338.84807 0 251200 -338.84901 -338.84901 2.1783045 1.5956348 0.35846239 4.5808164 -338.84901 0 251300 -338.84906 -338.84906 2.0443801 1.454149 2.4508966 2.2280946 -338.84906 0 251400 -338.84906 -338.84906 -0.15626007 0.035363591 -0.031927805 -0.47221599 -338.84906 0 251500 -338.84906 -338.84906 -0.080101508 -0.34827702 0.41690383 -0.30893134 -338.84906 0 251600 -338.84906 -338.84906 0.069550773 0.08813633 0.02683165 0.093684338 -338.84906 0 251700 -338.84906 -338.84906 0.0057372178 0.0070433104 0.0058127299 0.0043556129 -338.84906 0 251800 -338.84906 -338.84906 6.4094663e-05 0.002366473 -0.0002525273 -0.0019216617 -338.84906 0 251862 -338.84906 -338.84906 -0.00020393098 6.0619026e-06 -0.00034173129 -0.00027612356 -338.84906 0 Loop time of 25.7944 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.848071768 -338.849055816 -338.849055816 Force two-norm initial, final = 0.702128 6.53081e-07 Force max component initial, final = 0.472333 4.05755e-07 Final line search alpha, max atom move = 1 4.05755e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.686 | 23.686 | 23.686 | 0.0 | 91.83 Neigh | 0.47295 | 0.47295 | 0.47295 | 0.0 | 1.83 Comm | 0.57253 | 0.57253 | 0.57253 | 0.0 | 2.22 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.01 Other | | 1.061 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 251862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251862 -338.79175 -338.79175 69.834468 -378.12253 229.64568 357.98026 -338.79175 0 251900 -338.79273 -338.79273 5.6942274 -10.516516 -1.5166778 29.115876 -338.79273 0 252000 -338.7928 -338.7928 -0.3144285 0.89913761 -1.5262823 -0.31614087 -338.7928 0 252100 -338.7928 -338.7928 2.1405565 1.049433 4.0036217 1.3686149 -338.7928 0 252200 -338.7928 -338.7928 -0.23581344 -0.26236493 -0.17469061 -0.27038477 -338.7928 0 252300 -338.7928 -338.7928 0.058073311 -0.25783186 0.16788417 0.26416762 -338.7928 0 252400 -338.7928 -338.7928 0.037179951 0.060147707 0.026450106 0.02494204 -338.7928 0 252500 -338.7928 -338.7928 -0.0073581256 -0.00087371678 -0.0017797788 -0.019420881 -338.7928 0 252600 -338.7928 -338.7928 0.00010075759 0.00031745058 -0.00015222493 0.00013704713 -338.7928 0 252612 -338.7928 -338.7928 0.00084289629 0.0034194374 0.0028989939 -0.0037897424 -338.7928 0 Loop time of 27.7709 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.791746375 -338.792798752 -338.792798752 Force two-norm initial, final = 0.687748 7.01004e-06 Force max component initial, final = 0.449078 4.50036e-06 Final line search alpha, max atom move = 1 4.50036e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.256 | 25.256 | 25.256 | 0.0 | 90.94 Neigh | 0.6375 | 0.6375 | 0.6375 | 0.0 | 2.30 Comm | 0.70247 | 0.70247 | 0.70247 | 0.0 | 2.53 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.08 Other | | 1.152 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 252612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252612 -338.73853 -338.73853 67.399499 -335.05873 194.22742 343.02981 -338.73853 0 252700 -338.73944 -338.73944 4.7148241 0.77361977 7.2521113 6.1187413 -338.73944 0 252800 -338.73945 -338.73945 0.081355613 -0.64409214 0.19827929 0.6898797 -338.73945 0 252900 -338.73945 -338.73945 -0.45152187 -0.065243249 -0.65506324 -0.63425911 -338.73945 0 253000 -338.73945 -338.73945 -0.093882592 0.12070254 -0.20896452 -0.1933858 -338.73945 0 253100 -338.73945 -338.73945 0.0043484007 -0.089855273 0.027450351 0.075450125 -338.73945 0 253200 -338.73945 -338.73945 -0.0083112203 0.0024745644 -0.00038197595 -0.027026249 -338.73945 0 253300 -338.73945 -338.73945 -0.0046402719 -0.0063187278 0.0071278824 -0.01472997 -338.73945 0 253373 -338.73945 -338.73945 4.0002479e-05 0.0001162218 -4.2220696e-05 4.6006334e-05 -338.73945 0 Loop time of 27.9553 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.738526679 -338.739453154 -338.739453154 Force two-norm initial, final = 0.626214 8.01608e-07 Force max component initial, final = 0.40744 1.92741e-07 Final line search alpha, max atom move = 1 1.92741e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.663 | 25.663 | 25.663 | 0.0 | 91.80 Neigh | 0.50707 | 0.50707 | 0.50707 | 0.0 | 1.81 Comm | 0.53341 | 0.53341 | 0.53341 | 0.0 | 1.91 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.07 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.01 Other | | 1.229 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 253373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253373 -338.69323 -338.69323 56.729164 -273.7735 152.58014 291.38085 -338.69323 0 253400 -338.69384 -338.69384 1.1805748 0.13314996 0.43468881 2.9738856 -338.69384 0 253500 -338.69389 -338.69389 -0.24707958 0.6011805 0.16987058 -1.5122898 -338.69389 0 253600 -338.69389 -338.69389 0.12708945 -0.19119364 -0.081770126 0.65423211 -338.69389 0 253700 -338.69389 -338.69389 -0.58024982 -0.83903911 -0.34045139 -0.56125895 -338.69389 0 253800 -338.69389 -338.69389 -0.008513162 0.025242921 -0.032866162 -0.017916246 -338.69389 0 253900 -338.69389 -338.69389 0.030814996 0.10798746 0.030467066 -0.04600954 -338.69389 0 254000 -338.69389 -338.69389 -0.029346832 0.027793332 -0.0015549893 -0.11427884 -338.69389 0 254100 -338.69389 -338.69389 0.022640345 0.0095308305 -0.0041107234 0.062500927 -338.69389 0 254200 -338.69389 -338.69389 0.035875989 0.0031306588 0.015349825 0.089147485 -338.69389 0 254300 -338.69389 -338.69389 0.030003337 0.0070909999 0.010751111 0.072167899 -338.69389 0 254400 -338.69389 -338.69389 0.020241932 0.0065678292 0.0057593981 0.048398568 -338.69389 0 254500 -338.69389 -338.69389 0.075990726 0.24799706 0.50457908 -0.52460396 -338.69389 0 254600 -338.69389 -338.69389 -0.018520632 0.028515507 -0.05674426 -0.027333144 -338.69389 0 254700 -338.69389 -338.69389 0.046807994 0.031957105 0.080197989 0.028268887 -338.69389 0 254800 -338.69389 -338.69389 0.047021194 0.053632836 0.046459274 0.040971472 -338.69389 0 254900 -338.69389 -338.69389 0.033380308 0.058828687 0.054339201 -0.013026963 -338.69389 0 255000 -338.69389 -338.69389 0.020896333 0.041451911 0.03852882 -0.01729173 -338.69389 0 255100 -338.69389 -338.69389 0.011386178 0.023826336 0.021719287 -0.011387088 -338.69389 0 255200 -338.69389 -338.69389 0.0027491128 0.0010928572 0.00062163209 0.006532849 -338.69389 0 255300 -338.69389 -338.69389 -3.1265832e-06 -7.2859064e-05 9.3899265e-05 -3.041995e-05 -338.69389 0 255317 -338.69389 -338.69389 -1.0459441e-07 -1.5007236e-05 1.0620955e-05 4.0724974e-06 -338.69389 0 Loop time of 70.4069 on 1 procs for 1944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.693231716 -338.693893884 -338.693893884 Force two-norm initial, final = 0.518637 1.44e-07 Force max component initial, final = 0.346128 3.16034e-08 Final line search alpha, max atom move = 1 3.16034e-08 Iterations, force evaluations = 1944 3887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.8 | 65.8 | 65.8 | 0.0 | 93.46 Neigh | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.43 Comm | 1.0307 | 1.0307 | 1.0307 | 0.0 | 1.46 Output | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.00 Modify | 0.0049112 | 0.0049112 | 0.0049112 | 0.0 | 0.01 Other | | 3.27 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255317 -338.65941 -338.65941 43.514866 -198.53546 108.4805 220.59955 -338.65941 0 255400 -338.65977 -338.65977 -1.1173434 1.7589906 -0.42069668 -4.6903241 -338.65977 0 255500 -338.65978 -338.65978 -0.037388896 0.035941988 -0.19816832 0.050059644 -338.65978 0 255600 -338.65978 -338.65978 0.032006877 0.27787855 0.10155245 -0.28341037 -338.65978 0 255700 -338.65978 -338.65978 -0.29784956 -0.43591354 -0.32664402 -0.1309911 -338.65978 0 255800 -338.65978 -338.65978 0.00075723005 0.039421554 0.0080016351 -0.045151499 -338.65978 0 255900 -338.65978 -338.65978 -7.4471672e-05 -0.0029556619 -2.4927218e-05 0.0027571741 -338.65978 0 256000 -338.65978 -338.65978 3.4042961e-06 1.1683671e-05 0.00012319684 -0.00012466762 -338.65978 0 256018 -338.65978 -338.65978 3.9701546e-06 1.203118e-05 -1.3918003e-05 1.3797287e-05 -338.65978 0 Loop time of 25.6092 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.659412788 -338.65978456 -338.65978456 Force two-norm initial, final = 0.383209 3.50372e-08 Force max component initial, final = 0.26207 1.6534e-08 Final line search alpha, max atom move = 1 1.6534e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.565 | 23.565 | 23.565 | 0.0 | 92.02 Neigh | 0.43587 | 0.43587 | 0.43587 | 0.0 | 1.70 Comm | 0.5088 | 0.5088 | 0.5088 | 0.0 | 1.99 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.042469 | 0.042469 | 0.042469 | 0.0 | 0.17 Other | | 1.056 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256018 -338.63946 -338.63946 26.022312 -114.95618 62.751932 130.27118 -338.63946 0 256100 -338.63959 -338.63959 -2.7478086 -4.5852999 -1.6180308 -2.040095 -338.63959 0 256200 -338.63959 -338.63959 -0.01065804 -0.78191798 0.40705757 0.34288628 -338.63959 0 256300 -338.63959 -338.63959 -0.99100972 -0.40856565 -1.8232666 -0.74119688 -338.63959 0 256400 -338.63959 -338.63959 -0.03370132 -0.075626621 -0.13058283 0.10510549 -338.63959 0 256500 -338.63959 -338.63959 0.060382144 0.10815379 -0.085483267 0.15847591 -338.63959 0 256600 -338.63959 -338.63959 0.0054057152 0.016911651 0.00060856855 -0.0013030737 -338.63959 0 256700 -338.63959 -338.63959 0.00016267056 0.00052787582 0.00079302626 -0.00083289042 -338.63959 0 256789 -338.63959 -338.63959 -3.7354724e-05 -0.00025794164 -0.00024955701 0.00039543448 -338.63959 0 Loop time of 28.1049 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.63946118 -338.639593794 -338.639593794 Force two-norm initial, final = 0.224253 6.38344e-07 Force max component initial, final = 0.154772 4.69789e-07 Final line search alpha, max atom move = 1 4.69789e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.97 | 25.97 | 25.97 | 0.0 | 92.41 Neigh | 0.32541 | 0.32541 | 0.32541 | 0.0 | 1.16 Comm | 0.57262 | 0.57262 | 0.57262 | 0.0 | 2.04 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.08 Other | | 1.214 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 256789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256789 -338.63467 -338.63467 5.1608638 -29.343452 13.781206 31.044838 -338.63467 0 256800 -338.63468 -338.63468 1.0129306 14.529991 -0.69496025 -10.796239 -338.63468 0 256900 -338.63468 -338.63468 1.2692789 1.9400279 1.6316376 0.23617108 -338.63468 0 257000 -338.63468 -338.63468 0.11921004 -0.50401151 0.048198934 0.8134427 -338.63468 0 257100 -338.63468 -338.63468 0.28446587 -0.12648378 0.51880587 0.46107551 -338.63468 0 257200 -338.63468 -338.63468 -0.081082179 -0.11000922 -0.069366817 -0.063870505 -338.63468 0 257300 -338.63468 -338.63468 -0.011367886 0.0016539071 0.029132887 -0.064890454 -338.63468 0 257400 -338.63468 -338.63468 -0.0086872455 -0.0042791923 0.0017541576 -0.023536702 -338.63468 0 257500 -338.63468 -338.63468 0.0072464124 0.0079934456 0.0027410432 0.011004748 -338.63468 0 257596 -338.63468 -338.63468 0.0014094835 -0.002189477 -0.0019620498 0.0083799772 -338.63468 0 Loop time of 29.1928 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.634669484 -338.634682471 -338.634682471 Force two-norm initial, final = 0.0552816 1.28377e-05 Force max component initial, final = 0.0368851 9.95633e-06 Final line search alpha, max atom move = 1 9.95633e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.332 | 27.332 | 27.332 | 0.0 | 93.63 Neigh | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.08 Comm | 0.43899 | 0.43899 | 0.43899 | 0.0 | 1.50 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.08 Other | | 1.375 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257596 -338.64531 -338.64531 -13.012215 60.629897 -32.274059 -67.392483 -338.64531 0 257600 -338.64534 -338.64534 25.135009 30.829522 -6.0331566 50.608662 -338.64534 0 257700 -338.64535 -338.64535 -0.86084369 -0.91185611 -1.3033887 -0.36728624 -338.64535 0 257800 -338.64535 -338.64535 0.37065162 -0.038928845 0.59161092 0.55927279 -338.64535 0 257900 -338.64535 -338.64535 0.29643724 0.56581168 0.19708867 0.12641137 -338.64535 0 258000 -338.64535 -338.64535 -0.0072992542 0.020093891 -0.017876091 -0.024115563 -338.64535 0 258100 -338.64535 -338.64535 0.0046708443 -0.016595343 0.0028025955 0.027805281 -338.64535 0 258200 -338.64535 -338.64535 -0.00010486517 0.0010113355 0.0048616643 -0.0061875953 -338.64535 0 258300 -338.64535 -338.64535 0.00069733325 0.0012200674 -0.00096639866 0.001838331 -338.64535 0 258400 -338.64535 -338.64535 -0.00033537858 -0.00021839622 -1.082383e-05 -0.00077691569 -338.64535 0 258500 -338.64535 -338.64535 6.7021312e-05 -0.00024782221 -0.00011183548 0.00056072163 -338.64535 0 258523 -338.64535 -338.64535 -0.00027550086 -0.0004206153 -0.00039730141 -8.5858676e-06 -338.64535 0 Loop time of 33.6305 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.645311613 -338.645352318 -338.645352318 Force two-norm initial, final = 0.11717 9.58716e-07 Force max component initial, final = 0.0800711 4.99712e-07 Final line search alpha, max atom move = 1 4.99712e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.341 | 31.341 | 31.341 | 0.0 | 93.19 Neigh | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.46 Comm | 0.43667 | 0.43667 | 0.43667 | 0.0 | 1.30 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.695 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 258523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258523 -338.6707 -338.6707 -33.032365 143.98245 -79.540035 -163.5395 -338.6707 0 258600 -338.6709 -338.6709 -2.2713361 -2.4541205 2.3953348 -6.7552226 -338.6709 0 258700 -338.6709 -338.6709 0.58082834 1.6895102 -1.0741608 1.1271356 -338.6709 0 258800 -338.6709 -338.6709 0.03807878 -0.18978097 -0.13404756 0.43806487 -338.6709 0 258900 -338.6709 -338.6709 -0.033891535 -0.093708841 -0.1276374 0.11967164 -338.6709 0 259000 -338.6709 -338.6709 0.31805827 0.3555627 0.29350682 0.30510528 -338.6709 0 259100 -338.6709 -338.6709 -0.056270047 0.012711423 -0.0027817161 -0.17873985 -338.6709 0 259127 -338.6709 -338.6709 -0.051816733 -0.074984637 -0.068996928 -0.011468634 -338.6709 0 Loop time of 22.9333 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.670695918 -338.670904957 -338.670904957 Force two-norm initial, final = 0.281485 0.000124035 Force max component initial, final = 0.194303 8.90748e-05 Final line search alpha, max atom move = 1 8.90748e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.31 | 20.31 | 20.31 | 0.0 | 88.56 Neigh | 1.1473 | 1.1473 | 1.1473 | 0.0 | 5.00 Comm | 0.34658 | 0.34658 | 0.34658 | 0.0 | 1.51 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.01 Other | | 1.128 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 259127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259127 -338.70913 -338.70913 -48.45951 222.39446 -124.07791 -243.69508 -338.70913 0 259200 -338.70959 -338.70959 2.5884592 0.41355021 3.1370475 4.2147799 -338.70959 0 259300 -338.7096 -338.7096 -0.18205232 -0.42232602 0.13829966 -0.26213062 -338.7096 0 259400 -338.7096 -338.7096 0.099105594 0.056095243 0.44339977 -0.20217823 -338.7096 0 259500 -338.7096 -338.7096 -0.043127547 0.062598514 0.086478866 -0.27846002 -338.7096 0 259600 -338.7096 -338.7096 -0.0047911345 0.02792838 -0.026244383 -0.0160574 -338.7096 0 259700 -338.7096 -338.7096 0.0015780661 -0.0057670076 -0.0049637652 0.015464971 -338.7096 0 259800 -338.7096 -338.7096 0.0053171334 -0.00017718477 0.00021695127 0.015911634 -338.7096 0 259900 -338.7096 -338.7096 -0.00012996672 -0.00061450656 -0.0024514518 0.0026760582 -338.7096 0 259935 -338.7096 -338.7096 0.00073809453 0.0010194477 0.00044795214 0.00074688377 -338.7096 0 Loop time of 29.9795 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709127185 -338.709597563 -338.709597563 Force two-norm initial, final = 0.427398 2.53271e-06 Force max component initial, final = 0.289521 1.21082e-06 Final line search alpha, max atom move = 1 1.21082e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.517 | 27.517 | 27.517 | 0.0 | 91.79 Neigh | 0.62448 | 0.62448 | 0.62448 | 0.0 | 2.08 Comm | 0.41796 | 0.41796 | 0.41796 | 0.0 | 1.39 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.01 Other | | 1.417 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 259935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259935 -338.75776 -338.75776 -60.524418 291.3658 -165.88036 -307.0587 -338.75776 0 260000 -338.75849 -338.75849 0.88407837 12.644829 -4.3733375 -5.6192566 -338.75849 0 260100 -338.75851 -338.75851 -1.5215913 -3.1922468 -2.2237635 0.85123647 -338.75851 0 260200 -338.75851 -338.75851 -0.58805631 -2.5225195 0.33525562 0.42309493 -338.75851 0 260300 -338.75851 -338.75851 -0.84168628 -0.53140148 -1.0208122 -0.97284513 -338.75851 0 260400 -338.75851 -338.75851 0.085468064 0.11610338 0.09610213 0.04419868 -338.75851 0 260500 -338.75851 -338.75851 0.069757916 0.20205862 0.1637455 -0.15653037 -338.75851 0 260600 -338.75851 -338.75851 0.025729255 0.058482706 0.048469765 -0.029764707 -338.75851 0 260648 -338.75851 -338.75851 -0.034103198 -0.024268553 -0.037783378 -0.040257664 -338.75851 0 Loop time of 26.977 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.757756591 -338.758511264 -338.758511264 Force two-norm initial, final = 0.550648 7.18066e-05 Force max component initial, final = 0.36477 4.78286e-05 Final line search alpha, max atom move = 1 4.78286e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.172 | 24.172 | 24.172 | 0.0 | 89.60 Neigh | 1.0245 | 1.0245 | 1.0245 | 0.0 | 3.80 Comm | 0.71713 | 0.71713 | 0.71713 | 0.0 | 2.66 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.01 Other | | 1.061 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 260648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260648 -338.81256 -338.81256 -67.663507 341.63525 -202.56439 -342.06138 -338.81256 0 260700 -338.81347 -338.81347 -25.540499 -34.681699 -28.054055 -13.885742 -338.81347 0 260800 -338.81353 -338.81353 -0.53967841 -0.87801915 0.34857239 -1.0895885 -338.81353 0 260900 -338.81353 -338.81353 0.82094649 0.54007267 0.70478804 1.2179788 -338.81353 0 261000 -338.81353 -338.81353 0.50236081 0.097701246 0.95855838 0.4508228 -338.81353 0 261100 -338.81353 -338.81353 -0.40962971 -0.38205347 -0.2520431 -0.59479255 -338.81353 0 261200 -338.81353 -338.81353 0.070782719 0.17633786 0.062150587 -0.026140292 -338.81353 0 261300 -338.81353 -338.81353 0.0075035851 -0.035680415 0.040924784 0.017266386 -338.81353 0 261400 -338.81353 -338.81353 0.00016391512 0.0052042809 -0.0043669265 -0.0003456091 -338.81353 0 261500 -338.81353 -338.81353 5.5636171e-09 -2.7815703e-08 -2.9727933e-08 7.4234487e-08 -338.81353 0 261600 -338.81353 -338.81353 -3.5598352e-09 1.9566386e-08 -3.27912e-08 2.5453084e-09 -338.81353 0 261610 -338.81353 -338.81353 -2.1019818e-08 -2.8875426e-08 -4.1423783e-08 7.239756e-09 -338.81353 0 Loop time of 36.0705 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812560763 -338.813529352 -338.813529352 Force two-norm initial, final = 0.634145 7.03814e-11 Force max component initial, final = 0.406314 4.92094e-11 Final line search alpha, max atom move = 1 4.92094e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.835 | 32.835 | 32.835 | 0.0 | 91.03 Neigh | 1.0545 | 1.0545 | 1.0545 | 0.0 | 2.92 Comm | 0.58172 | 0.58172 | 0.58172 | 0.0 | 1.61 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.022804 | 0.022804 | 0.022804 | 0.0 | 0.06 Other | | 1.576 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 91 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 : 261610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261610 -338.86827 -338.86827 -67.695481 375.64832 -235.23233 -343.50244 -338.86827 0 261700 -338.86925 -338.86925 -15.891513 17.446969 -38.593764 -26.527743 -338.86925 0 261800 -338.86928 -338.86928 -1.3102252 1.3344188 -1.3457855 -3.919309 -338.86928 0 261900 -338.86929 -338.86929 -1.2691795 -3.7327155 -1.5097012 1.4348783 -338.86929 0 262000 -338.86929 -338.86929 0.035409854 -0.03281531 0.042603439 0.096441432 -338.86929 0 262100 -338.86929 -338.86929 0.18309151 0.20233262 0.12544785 0.22149406 -338.86929 0 262200 -338.86929 -338.86929 -0.038892599 0.018038304 -0.026524787 -0.10819131 -338.86929 0 262233 -338.86929 -338.86929 0.0076156464 0.0074362775 0.0057620639 0.0096485979 -338.86929 0 Loop time of 23.6687 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.868268279 -338.869289026 -338.869289026 Force two-norm initial, final = 0.677059 1.77957e-05 Force max component initial, final = 0.446164 1.14612e-05 Final line search alpha, max atom move = 1 1.14612e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.262 | 21.262 | 21.262 | 0.0 | 89.83 Neigh | 0.92146 | 0.92146 | 0.92146 | 0.0 | 3.89 Comm | 0.49847 | 0.49847 | 0.49847 | 0.0 | 2.11 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.01 Other | | 0.9849 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 81 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 : 262233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262233 -338.91849 -338.91849 -59.810877 388.00248 -257.82543 -309.60968 -338.91849 0 262300 -338.91935 -338.91935 3.6975347 1.3736317 -0.62586723 10.34484 -338.91935 0 262400 -338.91936 -338.91936 -0.39423931 0.86883855 -1.6913121 -0.36024435 -338.91936 0 262500 -338.91936 -338.91936 -1.2618203 -2.5920157 -0.80938934 -0.38405601 -338.91936 0 262600 -338.91936 -338.91936 0.18688397 0.068686739 0.27667635 0.21528881 -338.91936 0 262700 -338.91936 -338.91936 -0.026723994 -0.042099653 -0.017122765 -0.020949564 -338.91936 0 262800 -338.91936 -338.91936 -0.00092514414 0.018417724 0.0023609638 -0.02355412 -338.91936 0 262900 -338.91936 -338.91936 -0.00085562164 -0.0046611341 0.0059293453 -0.0038350762 -338.91936 0 263000 -338.91936 -338.91936 -0.0048692419 -0.0048433286 -0.0059055383 -0.0038588587 -338.91936 0 263100 -338.91936 -338.91936 1.4967018e-05 4.6865378e-05 1.5849825e-05 -1.7814148e-05 -338.91936 0 263127 -338.91936 -338.91936 1.1358624e-05 1.1315348e-05 1.9566858e-05 3.193667e-06 -338.91936 0 Loop time of 33.06 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.918487353 -338.919360313 -338.919360313 Force two-norm initial, final = 0.67328 3.44885e-08 Force max component initial, final = 0.460791 2.32417e-08 Final line search alpha, max atom move = 1 2.32417e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.703 | 30.703 | 30.703 | 0.0 | 92.87 Neigh | 0.32913 | 0.32913 | 0.32913 | 0.0 | 1.00 Comm | 0.5099 | 0.5099 | 0.5099 | 0.0 | 1.54 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.043018 | 0.043018 | 0.043018 | 0.0 | 0.13 Other | | 1.474 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 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 : 263127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263127 -338.95608 -338.95608 -45.328086 369.63887 -274.52336 -231.09977 -338.95608 0 263200 -338.95662 -338.95662 2.2366297 -0.0097266165 1.5444679 5.1751478 -338.95662 0 263300 -338.95664 -338.95664 0.040422968 -3.0908788 1.8223604 1.3897873 -338.95664 0 263400 -338.95664 -338.95664 0.070888296 -1.207505 0.013436863 1.406733 -338.95664 0 263500 -338.95664 -338.95664 0.33744963 0.35567297 1.1965503 -0.53987443 -338.95664 0 263600 -338.95664 -338.95664 -0.02786049 -0.0025900943 -0.024725455 -0.05626592 -338.95664 0 263604 -338.95664 -338.95664 -0.044695197 -0.075311656 -0.079923035 0.021149101 -338.95664 0 Loop time of 18.1783 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.956077051 -338.956638341 -338.956638341 Force two-norm initial, final = 0.617324 0.000133234 Force max component initial, final = 0.438944 9.49302e-05 Final line search alpha, max atom move = 1 9.49302e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.409 | 16.409 | 16.409 | 0.0 | 90.27 Neigh | 0.74354 | 0.74354 | 0.74354 | 0.0 | 4.09 Comm | 0.31681 | 0.31681 | 0.31681 | 0.0 | 1.74 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.01 Other | | 0.7077 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263604 -338.97393 -338.97393 -22.798418 324.76038 -280.497 -112.65863 -338.97393 0 263700 -338.97415 -338.97415 4.4405037 0.37097868 6.3430489 6.6074834 -338.97415 0 263800 -338.97415 -338.97415 1.0983124 2.4084182 2.2541273 -1.3676082 -338.97415 0 263900 -338.97415 -338.97415 -1.4493829 -3.4023434 -0.40269135 -0.54311387 -338.97415 0 264000 -338.97415 -338.97415 0.038067333 -0.85967392 -0.17441421 1.1482901 -338.97415 0 264100 -338.97415 -338.97415 -0.21471926 -0.44092313 -0.20946247 0.0062278215 -338.97415 0 264200 -338.97415 -338.97415 0.01195239 0.010424556 0.0046512532 0.020781362 -338.97415 0 264300 -338.97415 -338.97415 0.00046061133 0.0012765759 0.00050524853 -0.00039999039 -338.97415 0 264400 -338.97415 -338.97415 -3.6148595e-08 -4.3192448e-10 -1.3532685e-07 2.7312992e-08 -338.97415 0 264459 -338.97415 -338.97415 -2.6577825e-10 1.4250084e-08 3.0200101e-09 -1.8067429e-08 -338.97415 0 Loop time of 31.5905 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.973930226 -338.974153234 -338.974153234 Force two-norm initial, final = 0.528461 3.21064e-11 Force max component initial, final = 0.385621 2.14542e-11 Final line search alpha, max atom move = 1 2.14542e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.241 | 29.241 | 29.241 | 0.0 | 92.56 Neigh | 0.28289 | 0.28289 | 0.28289 | 0.0 | 0.90 Comm | 0.49154 | 0.49154 | 0.49154 | 0.0 | 1.56 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.07 Other | | 1.553 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 264459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264459 -338.96605 -338.96605 11.215827 256.9344 -271.35534 48.06842 -338.96605 0 264500 -338.96617 -338.96617 -0.07420773 -0.15957854 -1.0922075 1.0291629 -338.96617 0 264600 -338.96617 -338.96617 -0.55008067 -0.68630367 0.26396872 -1.2279071 -338.96617 0 264700 -338.96617 -338.96617 0.3209227 0.59840421 -0.11686672 0.48123062 -338.96617 0 264800 -338.96617 -338.96617 -0.27006887 -0.26293311 -0.23903852 -0.30823499 -338.96617 0 264900 -338.96617 -338.96617 -0.18355784 -0.40387009 0.067588238 -0.21439168 -338.96617 0 265000 -338.96617 -338.96617 -0.014654045 -0.036482893 0.019992006 -0.027471249 -338.96617 0 265100 -338.96617 -338.96617 0.0042315835 0.0047189153 0.0023558307 0.0056200045 -338.96617 0 265200 -338.96617 -338.96617 -0.00014634964 -0.0042323015 -0.0010117534 0.004805006 -338.96617 0 265300 -338.96617 -338.96617 -4.2129316e-07 -5.0229492e-06 3.8352923e-06 -7.6222655e-08 -338.96617 0 265400 -338.96617 -338.96617 -1.9860735e-08 -4.1536264e-08 -1.217863e-08 -5.8673111e-09 -338.96617 0 265479 -338.96617 -338.96617 1.4353593e-09 -6.9598832e-11 2.9402999e-09 1.4353767e-09 -338.96617 0 Loop time of 38.4273 on 1 procs for 1020 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 = -338.966053123 -338.966173207 -338.966173207 Force two-norm initial, final = 0.448036 4.26356e-12 Force max component initial, final = 0.322198 3.49224e-12 Final line search alpha, max atom move = 1 3.49224e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.916 | 35.916 | 35.916 | 0.0 | 93.46 Neigh | 0.089025 | 0.089025 | 0.089025 | 0.0 | 0.23 Comm | 0.53435 | 0.53435 | 0.53435 | 0.0 | 1.39 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 0.01 Other | | 1.885 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265479 -338.92886 -338.92886 47.081243 164.60548 -253.87045 230.5087 -338.92886 0 265500 -338.92928 -338.92928 3.8978003 -5.5164015 7.9236755 9.2861268 -338.92928 0 265600 -338.92934 -338.92934 -4.6909842 -1.4366374 -9.2354614 -3.4008537 -338.92934 0 265700 -338.92934 -338.92934 -0.96656884 -2.0580953 -0.97981877 0.13820758 -338.92934 0 265800 -338.92934 -338.92934 -0.098136049 -0.2487435 -0.38158484 0.3359202 -338.92934 0 265900 -338.92934 -338.92934 -0.011553878 -0.016593289 -0.047350625 0.029282281 -338.92934 0 266000 -338.92934 -338.92934 -0.00084639547 -0.00865199 0.0040800998 0.0020327038 -338.92934 0 266042 -338.92934 -338.92934 -0.0070384583 -0.003006549 0.0054739984 -0.023582824 -338.92934 0 Loop time of 22.5666 on 1 procs for 563 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 = -338.928863828 -338.929338959 -338.929338959 Force two-norm initial, final = 0.459399 2.91896e-05 Force max component initial, final = 0.301437 2.79991e-05 Final line search alpha, max atom move = 1 2.79991e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.775 | 20.775 | 20.775 | 0.0 | 92.06 Neigh | 0.52885 | 0.52885 | 0.52885 | 0.0 | 2.34 Comm | 0.40843 | 0.40843 | 0.40843 | 0.0 | 1.81 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 0.8523 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266042 -338.86221 -338.86221 82.400035 56.548335 -226.25842 416.91019 -338.86221 0 266100 -338.86353 -338.86353 3.8515659 -3.2960475 19.256156 -4.4054108 -338.86353 0 266200 -338.86357 -338.86357 0.39064108 2.2641961 -0.63216074 -0.46011212 -338.86357 0 266300 -338.86357 -338.86357 0.17158089 0.15641954 0.25920513 0.099117991 -338.86357 0 266400 -338.86357 -338.86357 0.025616744 0.019132031 0.018623613 0.039094586 -338.86357 0 266500 -338.86357 -338.86357 0.0063924584 0.0023180971 -0.0032594696 0.020118748 -338.86357 0 266600 -338.86357 -338.86357 0.0094823876 0.0075630982 0.01044074 0.010443324 -338.86357 0 266700 -338.86357 -338.86357 0.002987802 0.0057134068 0.0036036736 -0.00035367442 -338.86357 0 266800 -338.86357 -338.86357 0.0014423467 0.0013414848 0.00140279 0.0015827651 -338.86357 0 266900 -338.86357 -338.86357 -1.7385431e-08 -2.6572206e-07 -2.2524662e-07 4.3881238e-07 -338.86357 0 267000 -338.86357 -338.86357 1.7946966e-09 -3.6878056e-10 1.8123069e-09 3.9405633e-09 -338.86357 0 267033 -338.86357 -338.86357 -2.02538e-10 2.2313994e-09 1.8298615e-10 -3.0219995e-09 -338.86357 0 Loop time of 38.6206 on 1 procs for 991 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 = -338.862211446 -338.8635659 -338.8635659 Force two-norm initial, final = 0.586696 9.01761e-12 Force max component initial, final = 0.495056 3.58791e-12 Final line search alpha, max atom move = 1 3.58791e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.789 | 35.789 | 35.789 | 0.0 | 92.67 Neigh | 0.50847 | 0.50847 | 0.50847 | 0.0 | 1.32 Comm | 0.80849 | 0.80849 | 0.80849 | 0.0 | 2.09 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.0026276 | 0.0026276 | 0.0026276 | 0.0 | 0.01 Other | | 1.512 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 267033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267033 -338.76938 -338.76938 115.78079 -51.117011 -193.27615 591.73552 -338.76938 0 267100 -338.77186 -338.77186 3.5209099 12.140916 6.1720191 -7.7502056 -338.77186 0 267200 -338.77198 -338.77198 1.6656191 1.3825349 3.4864018 0.12792075 -338.77198 0 267300 -338.77198 -338.77198 -0.019609048 2.6069295 -0.76039382 -1.9053628 -338.77198 0 267400 -338.77198 -338.77198 -0.24598528 -0.37214914 -0.19707694 -0.16872976 -338.77198 0 267500 -338.77198 -338.77198 -0.0067500434 0.021530053 -0.056993945 0.015213762 -338.77198 0 267600 -338.77198 -338.77198 0.0025836228 0.05073958 -0.060722361 0.017733649 -338.77198 0 267700 -338.77198 -338.77198 0.0025263939 -0.0024011324 -0.0096335248 0.019613839 -338.77198 0 267800 -338.77198 -338.77198 4.1409867e-05 0.0023309921 0.0015585813 -0.0037653438 -338.77198 0 267900 -338.77198 -338.77198 -2.3425007e-06 -1.7696315e-06 -1.9839152e-06 -3.2739554e-06 -338.77198 0 267947 -338.77198 -338.77198 -2.3222482e-09 -2.2524925e-09 5.6142541e-08 -6.0856793e-08 -338.77198 0 Loop time of 35.0576 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.769382167 -338.77198008 -338.77198008 Force two-norm initial, final = 0.77102 1.76717e-10 Force max component initial, final = 0.702731 7.22576e-11 Final line search alpha, max atom move = 1 7.22576e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.3 | 31.3 | 31.3 | 0.0 | 89.28 Neigh | 1.6033 | 1.6033 | 1.6033 | 0.0 | 4.57 Comm | 0.8112 | 0.8112 | 0.8112 | 0.0 | 2.31 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.01 Other | | 1.341 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 142 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 : 267947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267947 -338.65644 -338.65644 144.09278 -147.80073 -156.99804 737.07712 -338.65644 0 268000 -338.66022 -338.66022 3.1511862 -4.3042488 6.1762055 7.5816019 -338.66022 0 268100 -338.66032 -338.66032 -1.2630388 -1.2761837 3.324734 -5.8376667 -338.66032 0 268200 -338.66032 -338.66032 1.4439784 0.63385773 1.5103087 2.1877687 -338.66032 0 268300 -338.66032 -338.66032 2.0149866 2.8916434 0.6397687 2.5135477 -338.66032 0 268400 -338.66032 -338.66032 -0.036153912 -0.28736653 0.0052173644 0.17368743 -338.66032 0 268500 -338.66032 -338.66032 0.067635388 0.091353903 0.049630978 0.061921284 -338.66032 0 268600 -338.66032 -338.66032 0.081898018 0.089094901 0.096913775 0.059685378 -338.66032 0 268700 -338.66032 -338.66032 0.006602399 0.054846842 -0.028479853 -0.006559792 -338.66032 0 268728 -338.66032 -338.66032 -0.0089403605 0.0010048355 -0.021902223 -0.0059236938 -338.66032 0 Loop time of 29.9147 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.656439513 -338.660319274 -338.660319274 Force two-norm initial, final = 0.948293 3.77843e-05 Force max component initial, final = 0.875479 2.60217e-05 Final line search alpha, max atom move = 1 2.60217e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.918 | 26.918 | 26.918 | 0.0 | 89.98 Neigh | 1.2526 | 1.2526 | 1.2526 | 0.0 | 4.19 Comm | 0.61347 | 0.61347 | 0.61347 | 0.0 | 2.05 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.00 Modify | 0.0019865 | 0.0019865 | 0.0019865 | 0.0 | 0.01 Other | | 1.128 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268728 -338.53085 -338.53085 163.3519 -224.78561 -124.32328 839.16459 -338.53085 0 268800 -338.53562 -338.53562 -10.804318 -22.098966 -47.565868 37.25188 -338.53562 0 268900 -338.5357 -338.5357 -0.68595766 -0.017878953 0.69094974 -2.7309438 -338.5357 0 269000 -338.5357 -338.5357 -0.3864357 -0.85997135 1.3888426 -1.6881784 -338.5357 0 269100 -338.5357 -338.5357 -0.71987844 -1.448315 -0.068781342 -0.642539 -338.5357 0 269200 -338.5357 -338.5357 -0.046118399 -0.048646369 0.010534517 -0.10024335 -338.5357 0 269300 -338.5357 -338.5357 0.0042312384 0.0070351856 0.0020386031 0.0036199265 -338.5357 0 269392 -338.5357 -338.5357 0.00048127451 -0.00034686663 0.0020065432 -0.00021585306 -338.5357 0 Loop time of 25.2279 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.530853474 -338.535699123 -338.535699123 Force two-norm initial, final = 1.08271 3.45586e-06 Force max component initial, final = 0.996944 2.38441e-06 Final line search alpha, max atom move = 1 2.38441e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 89.58 Neigh | 0.96188 | 0.96188 | 0.96188 | 0.0 | 3.81 Comm | 0.61694 | 0.61694 | 0.61694 | 0.0 | 2.45 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.09 Other | | 1.028 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269392 -338.40019 -338.40019 170.97645 -281.14921 -95.722672 889.80124 -338.40019 0 269400 -338.40406 -338.40406 -240.2465 -101.29709 -592.47186 -26.970545 -338.40406 0 269500 -338.40545 -338.40545 -0.32779571 3.8628021 -4.3192376 -0.5269516 -338.40545 0 269600 -338.40548 -338.40548 0.074252664 -0.26596201 1.0123063 -0.52358625 -338.40548 0 269700 -338.40548 -338.40548 0.17511857 -0.13172477 0.12273615 0.53434434 -338.40548 0 269800 -338.40548 -338.40548 -0.19415545 -0.29489808 -0.18145994 -0.10610835 -338.40548 0 269900 -338.40548 -338.40548 -0.11952295 -0.23878216 -0.098970738 -0.020815968 -338.40548 0 270000 -338.40548 -338.40548 -0.12198509 -0.12904999 -0.25561415 0.018708858 -338.40548 0 270100 -338.40548 -338.40548 0.002728737 -0.0072674258 -0.0053645147 0.020818152 -338.40548 0 270200 -338.40548 -338.40548 -0.14516544 -0.39777086 0.010359407 -0.048084864 -338.40548 0 270220 -338.40548 -338.40548 -0.015238706 -0.0023034177 -0.035312922 -0.0080997789 -338.40548 0 Loop time of 32.4997 on 1 procs for 828 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 = -338.400185283 -338.405476519 -338.405476519 Force two-norm initial, final = 1.15625 5.73295e-05 Force max component initial, final = 1.05736 4.19726e-05 Final line search alpha, max atom move = 1 4.19726e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.334 | 29.334 | 29.334 | 0.0 | 90.26 Neigh | 1.0452 | 1.0452 | 1.0452 | 0.0 | 3.22 Comm | 0.65107 | 0.65107 | 0.65107 | 0.0 | 2.00 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0021074 | 0.0021074 | 0.0021074 | 0.0 | 0.01 Other | | 1.467 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270220 -338.27125 -338.27125 171.21472 -311.50765 -70.72476 895.87658 -338.27125 0 270300 -338.27636 -338.27636 -8.1679971 -3.5922451 -4.7442045 -16.167542 -338.27636 0 270400 -338.27645 -338.27645 -2.7370557 -2.3439582 -1.2963972 -4.5708117 -338.27645 0 270500 -338.27645 -338.27645 -0.63262747 -1.9856094 -1.6089638 1.6966909 -338.27645 0 270600 -338.27645 -338.27645 0.0020371195 0.089029273 -0.23494274 0.15202483 -338.27645 0 270700 -338.27645 -338.27645 0.0038419293 0.038921609 -0.038691131 0.011295309 -338.27645 0 270800 -338.27645 -338.27645 -0.00010484727 0.00035165662 -0.00050237103 -0.00016382739 -338.27645 0 270900 -338.27645 -338.27645 -8.2538275e-05 -0.00020998939 -9.533876e-05 5.7713329e-05 -338.27645 0 271000 -338.27645 -338.27645 6.5674729e-09 3.4651265e-08 -7.9708786e-08 6.475994e-08 -338.27645 0 271100 -338.27645 -338.27645 3.5268583e-09 3.5135425e-09 5.9957086e-09 1.0713238e-09 -338.27645 0 271143 -338.27645 -338.27645 5.8230993e-09 8.4305258e-09 9.7614167e-09 -7.2264462e-10 -338.27645 0 Loop time of 36.8288 on 1 procs for 923 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 = -338.271245878 -338.276448887 -338.276448887 Force two-norm initial, final = 1.1712 1.96954e-11 Force max component initial, final = 1.06486 1.16052e-11 Final line search alpha, max atom move = 1 1.16052e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.929 | 33.929 | 33.929 | 0.0 | 92.13 Neigh | 0.95999 | 0.95999 | 0.95999 | 0.0 | 2.61 Comm | 0.55632 | 0.55632 | 0.55632 | 0.0 | 1.51 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.039116 | 0.039116 | 0.039116 | 0.0 | 0.11 Other | | 1.344 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271143 -338.14973 -338.14973 164.13189 -318.57057 -49.439597 860.40585 -338.14973 0 271200 -338.15428 -338.15428 34.121037 19.705212 29.239587 53.418312 -338.15428 0 271300 -338.15439 -338.15439 -0.27519358 0.34741637 -1.6454612 0.47246405 -338.15439 0 271400 -338.15439 -338.15439 0.56403324 0.29943652 1.3231565 0.06950671 -338.15439 0 271500 -338.1544 -338.1544 -0.018039196 0.21077804 -0.12670215 -0.13819348 -338.1544 0 271572 -338.1544 -338.1544 0.010900505 0.046396134 0.017292146 -0.030986765 -338.1544 0 Loop time of 17.4219 on 1 procs for 429 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 = -338.149731525 -338.154395185 -338.154395185 Force two-norm initial, final = 1.13038 0.000104568 Force max component initial, final = 1.02298 5.51917e-05 Final line search alpha, max atom move = 1 5.51917e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 88.47 Neigh | 0.91391 | 0.91391 | 0.91391 | 0.0 | 5.25 Comm | 0.27096 | 0.27096 | 0.27096 | 0.0 | 1.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.8225 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 271572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271572 -338.04009 -338.04009 146.81013 -307.00204 -35.725899 783.15832 -338.04009 0 271600 -338.0436 -338.0436 49.199803 26.574395 41.108315 79.916698 -338.0436 0 271700 -338.04386 -338.04386 -2.415327 -35.906966 8.4558823 20.205102 -338.04386 0 271800 -338.04389 -338.04389 -7.3829855 -10.012993 -5.0720893 -7.0638738 -338.04389 0 271900 -338.04389 -338.04389 1.7437307 1.9124277 1.9537854 1.3649789 -338.04389 0 272000 -338.0439 -338.0439 0.16706884 0.37811828 0.31003665 -0.18694841 -338.0439 0 272100 -338.0439 -338.0439 -0.044583789 -0.086026633 -0.11834544 0.070620709 -338.0439 0 272200 -338.0439 -338.0439 0.045268634 -0.067211735 -0.010181617 0.21319925 -338.0439 0 272300 -338.0439 -338.0439 -0.031885083 -0.080410588 0.062512497 -0.077757159 -338.0439 0 272400 -338.0439 -338.0439 0.026141345 0.025890374 0.019018227 0.033515435 -338.0439 0 272500 -338.0439 -338.0439 -0.00058173869 0.00032274619 -0.0013386553 -0.00072930692 -338.0439 0 272600 -338.0439 -338.0439 3.6184145e-05 3.4236413e-05 2.1280617e-05 5.3035404e-05 -338.0439 0 272700 -338.0439 -338.0439 1.2126381e-08 -1.6257671e-07 -1.6903181e-07 3.6798767e-07 -338.0439 0 272726 -338.0439 -338.0439 1.666392e-09 5.7503216e-09 3.3299075e-08 -3.4050221e-08 -338.0439 0 Loop time of 45.4023 on 1 procs for 1154 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 = -338.040085315 -338.043895624 -338.043895624 Force two-norm initial, final = 1.03532 7.43935e-11 Force max component initial, final = 0.93139 4.04889e-11 Final line search alpha, max atom move = 1 4.04889e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.6 | 40.6 | 40.6 | 0.0 | 89.42 Neigh | 2.3465 | 2.3465 | 2.3465 | 0.0 | 5.17 Comm | 0.82828 | 0.82828 | 0.82828 | 0.0 | 1.82 Output | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.00 Modify | 0.0030019 | 0.0030019 | 0.0030019 | 0.0 | 0.01 Other | | 1.624 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 191 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272726 -337.94559 -337.94559 128.82548 -274.33907 -23.342589 684.15812 -337.94559 0 272800 -337.94842 -337.94842 -3.6610121 -9.6609637 -0.1903172 -1.1317553 -337.94842 0 272900 -337.94844 -337.94844 7.1149444 5.3162298 8.4415818 7.5870216 -337.94844 0 273000 -337.94844 -337.94844 -0.100028 0.042454346 0.8925373 -1.2350756 -337.94844 0 273100 -337.94844 -337.94844 0.1939584 0.66772273 0.092372921 -0.17822044 -337.94844 0 273200 -337.94844 -337.94844 0.31155232 0.28592578 0.32266795 0.32606324 -337.94844 0 273300 -337.94844 -337.94844 0.11758664 0.12961511 0.053414497 0.16973032 -337.94844 0 273400 -337.94844 -337.94844 0.033287685 0.013309822 0.024339598 0.062213634 -337.94844 0 273500 -337.94844 -337.94844 -0.0028810371 -0.0048988468 -0.012074426 0.0083301609 -337.94844 0 273600 -337.94844 -337.94844 0.0089581021 0.0035785541 0.018896266 0.0043994858 -337.94844 0 273700 -337.94844 -337.94844 -0.0082533658 0.0015649442 -0.013447195 -0.012877846 -337.94844 0 273800 -337.94844 -337.94844 -9.3302168e-07 8.8901757e-06 7.2879096e-08 -1.176212e-05 -337.94844 0 273900 -337.94844 -337.94844 -1.6757485e-08 -2.7171441e-08 -2.5624417e-08 2.5234019e-09 -337.94844 0 273902 -337.94844 -337.94844 -5.5897307e-08 -9.7416335e-09 -1.2312946e-07 -3.4820832e-08 -337.94844 0 Loop time of 43.4088 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.945593275 -337.948443236 -337.948443236 Force two-norm initial, final = 0.906311 1.61993e-10 Force max component initial, final = 0.813854 1.46493e-10 Final line search alpha, max atom move = 1 1.46493e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.2 | 40.2 | 40.2 | 0.0 | 92.61 Neigh | 0.48349 | 0.48349 | 0.48349 | 0.0 | 1.11 Comm | 0.89307 | 0.89307 | 0.89307 | 0.0 | 2.06 Output | 0.016916 | 0.016916 | 0.016916 | 0.0 | 0.04 Modify | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 0.01 Other | | 1.812 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273902 -337.86864 -337.86864 103.97057 -230.96113 -15.655025 558.52786 -337.86864 0 274000 -337.87052 -337.87052 2.7318029 11.613157 -6.5787924 3.161044 -337.87052 0 274100 -337.87053 -337.87053 -1.4010079 0.3225936 0.32242156 -4.848039 -337.87053 0 274200 -337.87053 -337.87053 -1.4946207 -0.86200733 0.42713077 -4.0489856 -337.87053 0 274300 -337.87053 -337.87053 -0.0036648301 -0.012434647 0.050290471 -0.048850314 -337.87053 0 274320 -337.87053 -337.87053 -0.01737552 -0.011357711 0.0031343128 -0.043903163 -337.87053 0 Loop time of 15.8553 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 = -337.868641302 -337.870533798 -337.870533798 Force two-norm initial, final = 0.742878 5.92007e-05 Force max component initial, final = 0.664556 5.22326e-05 Final line search alpha, max atom move = 1 5.22326e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.356 | 14.356 | 14.356 | 0.0 | 90.54 Neigh | 0.49912 | 0.49912 | 0.49912 | 0.0 | 3.15 Comm | 0.37842 | 0.37842 | 0.37842 | 0.0 | 2.39 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.01 Other | | 0.6209 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274320 -337.81089 -337.81089 77.324028 -178.02416 -10.197182 420.19343 -337.81089 0 274400 -337.81194 -337.81194 15.458168 33.143508 -11.426992 24.657988 -337.81194 0 274500 -337.81196 -337.81196 0.6938065 -0.94436215 -0.95657293 3.9823546 -337.81196 0 274600 -337.81196 -337.81196 0.085424752 -0.092153697 0.24718309 0.10124486 -337.81196 0 274700 -337.81196 -337.81196 -0.10322844 -0.003578163 -0.090344842 -0.21576232 -337.81196 0 274800 -337.81196 -337.81196 0.023646527 0.10452281 -0.054314821 0.020731593 -337.81196 0 274900 -337.81196 -337.81196 0.1043914 0.095796595 0.17642733 0.040950276 -337.81196 0 275000 -337.81196 -337.81196 -0.045205713 -0.023167565 -0.082550894 -0.029898679 -337.81196 0 275100 -337.81196 -337.81196 0.0054460052 0.059717844 -0.025497898 -0.017881931 -337.81196 0 275200 -337.81196 -337.81196 -0.0034243809 0.0026798894 0.0046231458 -0.017576178 -337.81196 0 275240 -337.81196 -337.81196 -0.00031721944 0.0004318537 0.00020440869 -0.0015879207 -337.81196 0 Loop time of 36.3504 on 1 procs for 920 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 = -337.810890676 -337.81196171 -337.81196171 Force two-norm initial, final = 0.560761 2.03302e-06 Force max component initial, final = 0.500052 1.88958e-06 Final line search alpha, max atom move = 1 1.88958e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.269 | 33.269 | 33.269 | 0.0 | 91.52 Neigh | 0.81318 | 0.81318 | 0.81318 | 0.0 | 2.24 Comm | 0.62234 | 0.62234 | 0.62234 | 0.0 | 1.71 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022848 | 0.022848 | 0.022848 | 0.0 | 0.06 Other | | 1.622 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275240 -337.77346 -337.77346 51.115416 -115.15796 -4.9771842 273.48139 -337.77346 0 275300 -337.7739 -337.7739 18.266064 -7.058751 39.975863 21.881079 -337.7739 0 275400 -337.77392 -337.77392 0.22820901 -1.4091145 1.2673263 0.82641522 -337.77392 0 275500 -337.77392 -337.77392 -0.092427723 -0.13225071 -1.0991777 0.95414526 -337.77392 0 275600 -337.77392 -337.77392 -0.034341959 -0.21100023 0.27837931 -0.17040496 -337.77392 0 275700 -337.77392 -337.77392 -0.054658322 0.027215832 0.10145999 -0.29265079 -337.77392 0 275800 -337.77392 -337.77392 -0.0043576734 -0.018510452 -0.018434137 0.023871569 -337.77392 0 275900 -337.77392 -337.77392 -0.0080866187 0.0096252184 -0.027130801 -0.0067542731 -337.77392 0 275978 -337.77392 -337.77392 -0.00056358113 0.0057256006 -0.0021043247 -0.0053120194 -337.77392 0 Loop time of 29.1843 on 1 procs for 738 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 = -337.773459094 -337.773916874 -337.773916874 Force two-norm initial, final = 0.364697 1.18656e-05 Force max component initial, final = 0.325502 6.81585e-06 Final line search alpha, max atom move = 1 6.81585e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.456 | 26.456 | 26.456 | 0.0 | 90.65 Neigh | 0.72213 | 0.72213 | 0.72213 | 0.0 | 2.47 Comm | 0.4627 | 0.4627 | 0.4627 | 0.0 | 1.59 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 0.01 Other | | 1.541 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 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 : 275978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275978 -337.757 -337.757 21.340237 -52.804723 -2.2696265 119.09506 -337.757 0 276000 -337.75708 -337.75708 -11.409696 -1.0645884 -9.1047574 -24.059741 -337.75708 0 276100 -337.75709 -337.75709 0.37360008 -2.1162397 0.96404065 2.2729993 -337.75709 0 276200 -337.75709 -337.75709 0.54711795 1.2889347 2.0353112 -1.6828921 -337.75709 0 276300 -337.75709 -337.75709 -0.10270445 0.43342999 -1.2355277 0.49398439 -337.75709 0 276400 -337.75709 -337.75709 0.048439737 -0.11422699 0.11776528 0.14178092 -337.75709 0 276500 -337.75709 -337.75709 -0.058935783 0.018947968 -0.15595063 -0.039804686 -337.75709 0 276600 -337.75709 -337.75709 0.018981747 0.089235869 0.0086365014 -0.040927131 -337.75709 0 276700 -337.75709 -337.75709 -0.018481238 -0.027130909 -0.0069520849 -0.021360721 -337.75709 0 276738 -337.75709 -337.75709 -0.017169863 -0.027416128 -0.035727365 0.011633903 -337.75709 0 Loop time of 29.609 on 1 procs for 760 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 = -337.756996753 -337.757094059 -337.757094059 Force two-norm initial, final = 0.160635 5.59072e-05 Force max component initial, final = 0.141762 4.25284e-05 Final line search alpha, max atom move = 1 4.25284e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.575 | 27.575 | 27.575 | 0.0 | 93.13 Neigh | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.60 Comm | 0.4756 | 0.4756 | 0.4756 | 0.0 | 1.61 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.01 Other | | 1.379 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 276738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276738 -337.76177 -337.76177 -7.1738926 12.4145 0.36795461 -34.304132 -337.76177 0 276800 -337.76178 -337.76178 3.4448346 2.5577799 5.1163308 2.6603932 -337.76178 0 276900 -337.76179 -337.76179 0.26501171 0.5087059 -1.0396256 1.3259548 -337.76179 0 277000 -337.76179 -337.76179 0.89715951 0.71059196 1.3202125 0.66067408 -337.76179 0 277100 -337.76179 -337.76179 0.16258196 0.09416145 0.28342556 0.11015886 -337.76179 0 277200 -337.76179 -337.76179 -0.095688156 -0.24011316 -0.03169276 -0.015258548 -337.76179 0 277300 -337.76179 -337.76179 0.11297496 0.045196939 0.17658662 0.11714133 -337.76179 0 277400 -337.76179 -337.76179 -0.027847206 -0.027550072 -0.049036289 -0.0069552573 -337.76179 0 277500 -337.76179 -337.76179 -0.0031178374 -0.0077840724 -0.0025690668 0.00099962696 -337.76179 0 277600 -337.76179 -337.76179 -0.0015321542 -0.003744737 0.00037275985 -0.0012244854 -337.76179 0 277700 -337.76179 -337.76179 0.00023376007 -0.00050201308 0.00065829342 0.00054499986 -337.76179 0 277800 -337.76179 -337.76179 1.9054343e-06 3.3890494e-06 1.0206658e-06 1.3065877e-06 -337.76179 0 277900 -337.76179 -337.76179 -8.2045377e-09 -1.8312345e-08 -2.0959481e-08 1.4658214e-08 -337.76179 0 277940 -337.76179 -337.76179 1.5882839e-10 1.1468486e-08 -3.1996228e-09 -7.7923776e-09 -337.76179 0 Loop time of 46.5597 on 1 procs for 1202 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 = -337.761768262 -337.761786107 -337.761786107 Force two-norm initial, final = 0.046939 3.93021e-11 Force max component initial, final = 0.0408348 1.36515e-11 Final line search alpha, max atom move = 1 1.36515e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.496 | 43.496 | 43.496 | 0.0 | 93.42 Neigh | 0.076639 | 0.076639 | 0.076639 | 0.0 | 0.16 Comm | 0.6373 | 0.6373 | 0.6373 | 0.0 | 1.37 Output | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.00 Modify | 0.060384 | 0.060384 | 0.060384 | 0.0 | 0.13 Other | | 2.289 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277940 -337.78771 -337.78771 -35.47248 75.850122 3.0083489 -185.27591 -337.78771 0 278000 -337.78792 -337.78792 -4.3274557 -10.405435 -2.7051961 0.1282639 -337.78792 0 278100 -337.78793 -337.78793 -0.78324498 -3.0800608 -4.8197359 5.5500618 -337.78793 0 278200 -337.78793 -337.78793 1.0376825 0.297141 1.088795 1.7271114 -337.78793 0 278300 -337.78793 -337.78793 -0.81974024 -0.41108554 -0.68530317 -1.362832 -337.78793 0 278400 -337.78793 -337.78793 0.35884703 0.44810168 0.42334974 0.20508966 -337.78793 0 278500 -337.78793 -337.78793 0.013169873 0.014082602 0.014844429 0.010582587 -337.78793 0 278600 -337.78793 -337.78793 0.027324353 0.015680343 0.0133794 0.052913317 -337.78793 0 278700 -337.78793 -337.78793 0.0038785743 0.0047798204 -0.005749631 0.012605533 -337.78793 0 278800 -337.78793 -337.78793 -0.00060584973 -0.0018066435 -0.00011091932 0.00010001359 -337.78793 0 278900 -337.78793 -337.78793 -0.0010067251 -0.0014523176 -0.0010103052 -0.00055755239 -337.78793 0 279000 -337.78793 -337.78793 -5.2127588e-07 -4.6278674e-05 6.3086235e-05 -1.8371388e-05 -337.78793 0 279100 -337.78793 -337.78793 -4.1172093e-07 -2.4029203e-06 1.3171552e-06 -1.4939761e-07 -337.78793 0 279200 -337.78793 -337.78793 -4.6921656e-08 9.9402495e-09 5.506111e-08 -2.0576633e-07 -337.78793 0 279300 -337.78793 -337.78793 -1.9103945e-09 2.4285971e-09 -3.8771999e-09 -4.2825809e-09 -337.78793 0 279397 -337.78793 -337.78793 -1.2123422e-08 -2.0242267e-08 -7.0044569e-09 -9.1235405e-09 -337.78793 0 Loop time of 55.1069 on 1 procs for 1457 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 = -337.787710497 -337.78792985 -337.78792985 Force two-norm initial, final = 0.246268 3.00845e-11 Force max component initial, final = 0.220545 2.40929e-11 Final line search alpha, max atom move = 1 2.40929e-11 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.882 | 50.882 | 50.882 | 0.0 | 92.33 Neigh | 0.58865 | 0.58865 | 0.58865 | 0.0 | 1.07 Comm | 1.0427 | 1.0427 | 1.0427 | 0.0 | 1.89 Output | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.04 Modify | 0.024466 | 0.024466 | 0.024466 | 0.0 | 0.04 Other | | 2.548 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 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 : 279397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279397 -337.83438 -337.83438 -61.061325 139.20171 7.6384535 -330.02414 -337.83438 0 279400 -337.83457 -337.83457 -25.045791 -285.27436 232.73152 -22.594536 -337.83457 0 279500 -337.83506 -337.83506 1.4913762 0.41953447 0.32008104 3.7345131 -337.83506 0 279600 -337.83506 -337.83506 -0.11497605 -1.5362111 0.90677992 0.28450305 -337.83506 0 279700 -337.83506 -337.83506 -0.4427302 -0.45849441 -0.5636806 -0.30601559 -337.83506 0 279800 -337.83506 -337.83506 -0.00098282032 -0.057173162 0.0051722461 0.049052455 -337.83506 0 279900 -337.83506 -337.83506 -0.02212412 0.039655414 -0.058454984 -0.047572791 -337.83506 0 280000 -337.83506 -337.83506 0.0032463462 0.0081116517 0.005761675 -0.004134288 -337.83506 0 280015 -337.83506 -337.83506 -0.00061930737 -0.003223147 0.0021121341 -0.00074690918 -337.83506 0 Loop time of 23.004 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.834376284 -337.835058798 -337.835058798 Force two-norm initial, final = 0.440108 7.33048e-06 Force max component initial, final = 0.392822 3.83567e-06 Final line search alpha, max atom move = 1 3.83567e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 91.58 Neigh | 0.613 | 0.613 | 0.613 | 0.0 | 2.66 Comm | 0.35464 | 0.35464 | 0.35464 | 0.0 | 1.54 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.10 Other | | 0.9469 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 280015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280015 -337.9009 -337.9009 -85.784352 195.1949 12.502019 -465.04998 -337.9009 0 280100 -337.90224 -337.90224 6.5790307 25.461207 -3.4066425 -2.3174721 -337.90224 0 280200 -337.90227 -337.90227 -2.756869 -6.2034931 2.5880911 -4.655205 -337.90227 0 280300 -337.90227 -337.90227 -0.14041826 0.26275947 -0.58404352 -0.099970738 -337.90227 0 280400 -337.90227 -337.90227 0.18681042 0.064490558 0.23116099 0.2647797 -337.90227 0 280500 -337.90227 -337.90227 -0.025460893 0.091285327 -0.30959888 0.14193088 -337.90227 0 280600 -337.90227 -337.90227 -0.021698448 -0.062330629 0.036586474 -0.039351189 -337.90227 0 280700 -337.90227 -337.90227 -0.01060245 -0.038068611 -0.047618125 0.053879386 -337.90227 0 280800 -337.90227 -337.90227 0.00015415069 -0.00029251988 0.0011268196 -0.00037184763 -337.90227 0 280897 -337.90227 -337.90227 -0.00095480425 -0.0010882481 -0.00086807848 -0.00090808616 -337.90227 0 Loop time of 32.8408 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.900903986 -337.90227283 -337.90227283 Force two-norm initial, final = 0.619728 2.33094e-06 Force max component initial, final = 0.553478 1.2948e-06 Final line search alpha, max atom move = 1 1.2948e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.807 | 29.807 | 29.807 | 0.0 | 90.76 Neigh | 0.91233 | 0.91233 | 0.91233 | 0.0 | 2.78 Comm | 0.57485 | 0.57485 | 0.57485 | 0.0 | 1.75 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.01 Other | | 1.544 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 280897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280897 -337.98593 -337.98593 -108.74508 241.35605 18.720125 -586.31143 -337.98593 0 280900 -337.98656 -337.98656 -53.009763 -512.27672 432.76204 -79.514609 -337.98656 0 281000 -337.98808 -337.98808 -20.495526 -26.228897 -16.478547 -18.779133 -337.98808 0 281100 -337.98814 -337.98814 0.47284606 -1.6246524 4.2864946 -1.243304 -337.98814 0 281200 -337.98814 -337.98814 0.39041146 -0.41358404 0.15705021 1.4277682 -337.98814 0 281300 -337.98814 -337.98814 -0.019902479 -0.044247247 -0.013887064 -0.001573125 -337.98814 0 281400 -337.98814 -337.98814 0.0045300804 0.0026869699 0.0015220907 0.0093811807 -337.98814 0 281500 -337.98814 -337.98814 0.001255292 0.00081610969 -0.0015753751 0.0045251414 -337.98814 0 281600 -337.98814 -337.98814 -0.0031970873 -0.0033265521 -0.0050477984 -0.0012169115 -337.98814 0 281696 -337.98814 -337.98814 1.7136527e-05 2.0876365e-05 2.2163717e-05 8.3694978e-06 -337.98814 0 Loop time of 30.7077 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.985928203 -337.988143209 -337.988143209 Force two-norm initial, final = 0.779379 4.00104e-08 Force max component initial, final = 0.697687 2.63704e-08 Final line search alpha, max atom move = 1 2.63704e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.202 | 27.202 | 27.202 | 0.0 | 88.58 Neigh | 1.6993 | 1.6993 | 1.6993 | 0.0 | 5.53 Comm | 0.47381 | 0.47381 | 0.47381 | 0.0 | 1.54 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.01 Other | | 1.33 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 281696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281696 -338.08746 -338.08746 -129.61479 275.59684 28.516902 -692.95812 -338.08746 0 281700 -338.08936 -338.08936 356.36739 425.45145 411.23844 232.41227 -338.08936 0 281800 -338.09056 -338.09056 6.0504292 -0.77229894 14.0505 4.8730865 -338.09056 0 281900 -338.09059 -338.09059 -2.9935437 -5.5129978 -0.55614934 -2.9114838 -338.09059 0 282000 -338.0906 -338.0906 0.21684181 -0.084846149 0.27957967 0.45579191 -338.0906 0 282100 -338.0906 -338.0906 -0.24130003 -0.18699806 -0.32308656 -0.21381546 -338.0906 0 282200 -338.0906 -338.0906 -0.022514576 -0.023929364 0.072114458 -0.11572882 -338.0906 0 282300 -338.0906 -338.0906 -0.036734451 -0.044934624 -0.033024997 -0.032243732 -338.0906 0 282400 -338.0906 -338.0906 0.0015081695 -0.06229827 0.077987 -0.011164222 -338.0906 0 282500 -338.0906 -338.0906 -0.037594107 -0.042431702 -0.040118189 -0.03023243 -338.0906 0 282600 -338.0906 -338.0906 0.00033099465 0.0016063924 -0.0056090698 0.0049956614 -338.0906 0 282700 -338.0906 -338.0906 0.0016323092 0.0013855235 0.0017578726 0.0017535315 -338.0906 0 282800 -338.0906 -338.0906 5.0165508e-07 2.0687246e-05 3.0502265e-05 -4.9684546e-05 -338.0906 0 282884 -338.0906 -338.0906 -4.2038227e-09 -7.8823186e-10 1.0315013e-10 -1.1926386e-08 -338.0906 0 Loop time of 44.319 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.087456602 -338.090596612 -338.090596612 Force two-norm initial, final = 0.917078 2.76454e-11 Force max component initial, final = 0.824427 1.4191e-11 Final line search alpha, max atom move = 1 1.4191e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.106 | 40.106 | 40.106 | 0.0 | 90.49 Neigh | 1.2234 | 1.2234 | 1.2234 | 0.0 | 2.76 Comm | 0.71012 | 0.71012 | 0.71012 | 0.0 | 1.60 Output | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.00 Modify | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 0.01 Other | | 2.276 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 109 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 : 282884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282884 -338.20271 -338.20271 -144.3791 297.11058 40.965593 -771.21349 -338.20271 0 282900 -338.20583 -338.20583 -99.89103 -86.657035 20.839684 -233.85574 -338.20583 0 283000 -338.20664 -338.20664 6.1420757 20.649701 -12.745089 10.521616 -338.20664 0 283100 -338.20671 -338.20671 0.73687254 0.64882559 0.57159232 0.99019971 -338.20671 0 283200 -338.20671 -338.20671 -0.091702317 -1.6020775 1.4759944 -0.14902388 -338.20671 0 283300 -338.20671 -338.20671 0.095437894 0.17375112 0.15841895 -0.045856384 -338.20671 0 283400 -338.20671 -338.20671 -0.02941875 0.058361246 0.076117603 -0.2227351 -338.20671 0 283500 -338.20671 -338.20671 -0.012769301 0.040937083 0.045790154 -0.12503514 -338.20671 0 283600 -338.20671 -338.20671 0.043258816 0.14311789 -0.0014770511 -0.011864393 -338.20671 0 283700 -338.20671 -338.20671 0.021365205 0.063133834 0.089068261 -0.088106478 -338.20671 0 283800 -338.20671 -338.20671 0.0029992148 -0.0074218587 0.0094361621 0.0069833409 -338.20671 0 283900 -338.20671 -338.20671 0.0046142556 0.025798099 -0.016135025 0.0041796927 -338.20671 0 284000 -338.20671 -338.20671 -0.0099660428 -0.0098389606 -0.0099003833 -0.010158785 -338.20671 0 284100 -338.20671 -338.20671 -4.8866479e-09 -1.0296708e-07 -5.1280877e-08 1.3958801e-07 -338.20671 0 284114 -338.20671 -338.20671 3.4206492e-08 3.4176791e-08 3.5653723e-08 3.2788961e-08 -338.20671 0 Loop time of 45.8716 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.202709255 -338.206713352 -338.206713352 Force two-norm initial, final = 1.01747 8.939e-11 Force max component initial, final = 0.917314 4.24003e-11 Final line search alpha, max atom move = 1 4.24003e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.831 | 41.831 | 41.831 | 0.0 | 91.19 Neigh | 1.1848 | 1.1848 | 1.1848 | 0.0 | 2.58 Comm | 0.96786 | 0.96786 | 0.96786 | 0.0 | 2.11 Output | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.00 Modify | 0.023547 | 0.023547 | 0.023547 | 0.0 | 0.05 Other | | 1.864 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284114 -338.32787 -338.32787 -157.12347 297.90981 55.996541 -825.27678 -338.32787 0 284200 -338.33246 -338.33246 -4.4588632 -11.728413 1.9892167 -3.6373934 -338.33246 0 284300 -338.33256 -338.33256 0.38104909 2.844243 5.7903976 -7.4914933 -338.33256 0 284400 -338.33256 -338.33256 1.9478526 2.0416117 0.88196857 2.9199776 -338.33256 0 284500 -338.33257 -338.33257 0.44644882 0.31755789 0.34891915 0.67286943 -338.33257 0 284600 -338.33257 -338.33257 -0.19346166 -0.00070093992 -0.16241884 -0.41726519 -338.33257 0 284700 -338.33257 -338.33257 0.045154037 0.0038299876 0.017701357 0.11393077 -338.33257 0 284800 -338.33257 -338.33257 -0.047518783 0.0052195806 -0.044785097 -0.10299083 -338.33257 0 284900 -338.33257 -338.33257 0.015045031 0.01671713 0.03782858 -0.0094106159 -338.33257 0 284968 -338.33257 -338.33257 -0.00083069433 -0.0013952907 -0.00032170003 -0.00077509221 -338.33257 0 Loop time of 33.2525 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.327873774 -338.332566355 -338.332566355 Force two-norm initial, final = 1.08164 2.47145e-06 Force max component initial, final = 0.981368 1.65831e-06 Final line search alpha, max atom move = 1 1.65831e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.731 | 28.731 | 28.731 | 0.0 | 86.40 Neigh | 2.441 | 2.441 | 2.441 | 0.0 | 7.34 Comm | 0.84918 | 0.84918 | 0.84918 | 0.0 | 2.55 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0022647 | 0.0022647 | 0.0022647 | 0.0 | 0.01 Other | | 1.228 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284968 -338.45799 -338.45799 -161.15434 282.74248 75.937559 -842.14307 -338.45799 0 285000 -338.46234 -338.46234 -58.749763 -112.47361 -83.794135 20.01845 -338.46234 0 285100 -338.46297 -338.46297 -0.73178852 -10.668837 12.305897 -3.8324257 -338.46297 0 285200 -338.46302 -338.46302 -1.5124846 2.0165169 -6.3714364 -0.18253417 -338.46302 0 285300 -338.46302 -338.46302 -0.042200405 -0.029690814 0.45178019 -0.54869059 -338.46302 0 285400 -338.46302 -338.46302 -0.23541731 -0.33577364 -0.41020857 0.039730288 -338.46302 0 285500 -338.46302 -338.46302 0.10824824 0.0070414442 0.1143294 0.20337388 -338.46302 0 285600 -338.46302 -338.46302 -0.023530035 -0.089842283 0.061033918 -0.041781742 -338.46302 0 285700 -338.46302 -338.46302 0.0010403773 -0.021103325 -0.017620023 0.04184448 -338.46302 0 285800 -338.46302 -338.46302 0.0076590906 -0.0029079879 0.028107101 -0.0022218412 -338.46302 0 285866 -338.46302 -338.46302 0.00073788443 0.0029605422 0.0063584317 -0.0071053206 -338.46302 0 Loop time of 33.7596 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.45799255 -338.463020895 -338.463020895 Force two-norm initial, final = 1.09774 1.57363e-05 Force max component initial, final = 1.00115 8.44876e-06 Final line search alpha, max atom move = 1 8.44876e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.646 | 30.646 | 30.646 | 0.0 | 90.78 Neigh | 1.1193 | 1.1193 | 1.1193 | 0.0 | 3.32 Comm | 0.58471 | 0.58471 | 0.58471 | 0.0 | 1.73 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.06 Modify | 0.0022855 | 0.0022855 | 0.0022855 | 0.0 | 0.01 Other | | 1.386 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 103 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285866 -338.58694 -338.58694 -158.20805 243.34599 100.49483 -818.46497 -338.58694 0 285900 -338.59136 -338.59136 -20.700735 6.033496 -43.304298 -24.831402 -338.59136 0 286000 -338.59182 -338.59182 6.9683162 3.1118396 8.2413922 9.5517168 -338.59182 0 286100 -338.59184 -338.59184 1.2139539 -0.36447398 -0.0079996184 4.0143352 -338.59184 0 286200 -338.59184 -338.59184 0.1239852 0.97598338 -0.62758159 0.023553806 -338.59184 0 286300 -338.59184 -338.59184 0.10160032 -0.059402371 0.11876056 0.24544277 -338.59184 0 286400 -338.59184 -338.59184 -0.0078336569 0.038346218 -0.057837069 -0.0040101197 -338.59184 0 286500 -338.59184 -338.59184 0.0014040236 0.018303576 0.025779721 -0.039871226 -338.59184 0 286600 -338.59184 -338.59184 0.014073066 0.012311683 0.014009792 0.015897724 -338.59184 0 286700 -338.59184 -338.59184 -3.8234384e-08 1.5168904e-07 -3.1951569e-07 5.3123496e-08 -338.59184 0 286708 -338.59184 -338.59184 2.2026405e-08 7.4337438e-07 8.4882884e-07 -1.526124e-06 -338.59184 0 Loop time of 31.5242 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.586941465 -338.591837101 -338.591837101 Force two-norm initial, final = 1.05967 6.10994e-09 Force max component initial, final = 0.972737 1.81421e-09 Final line search alpha, max atom move = 1 1.81421e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.518 | 28.518 | 28.518 | 0.0 | 90.46 Neigh | 0.85892 | 0.85892 | 0.85892 | 0.0 | 2.72 Comm | 0.52282 | 0.52282 | 0.52282 | 0.0 | 1.66 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.07 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.07 Other | | 1.581 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286708 -338.70763 -338.70763 -146.42438 183.01477 130.01042 -752.29833 -338.70763 0 286800 -338.71186 -338.71186 1.5061138 1.4853048 0.15931265 2.8737239 -338.71186 0 286900 -338.71188 -338.71188 1.4679699 0.56716745 -0.77007803 4.6068202 -338.71188 0 287000 -338.71188 -338.71188 0.42592377 -0.87725157 1.245553 0.90946987 -338.71188 0 287100 -338.71188 -338.71188 0.0345425 0.037318127 0.10782504 -0.041515669 -338.71188 0 287200 -338.71188 -338.71188 0.0063883714 -0.016381199 -0.016556662 0.052102975 -338.71188 0 287300 -338.71188 -338.71188 -0.0072054889 -0.0082745123 -0.00080771365 -0.012534241 -338.71188 0 287400 -338.71188 -338.71188 0.00072849207 0.00078299675 0.0012665616 0.00013591783 -338.71188 0 287500 -338.71188 -338.71188 -2.5536327e-08 -3.1052593e-08 -1.6497467e-08 -2.905892e-08 -338.71188 0 287520 -338.71188 -338.71188 9.7181836e-10 -6.5458965e-08 8.7700109e-08 -1.9325689e-08 -338.71188 0 Loop time of 30.3016 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.707625429 -338.711879852 -338.711879852 Force two-norm initial, final = 0.968589 1.85321e-10 Force max component initial, final = 0.893868 1.04177e-10 Final line search alpha, max atom move = 1 1.04177e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.63 | 27.63 | 27.63 | 0.0 | 91.18 Neigh | 0.83464 | 0.83464 | 0.83464 | 0.0 | 2.75 Comm | 0.52644 | 0.52644 | 0.52644 | 0.0 | 1.74 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 1.308 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 287520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287520 -338.81253 -338.81253 -126.57011 102.00498 163.86102 -645.57633 -338.81253 0 287600 -338.81568 -338.81568 4.3418361 12.942943 22.763688 -22.681123 -338.81568 0 287700 -338.81572 -338.81572 0.7301775 1.619872 -2.9169693 3.4876298 -338.81572 0 287800 -338.81572 -338.81572 0.16087569 -1.3093847 3.9845595 -2.1925477 -338.81572 0 287900 -338.81573 -338.81573 0.36116451 0.26767698 1.2942705 -0.47845398 -338.81573 0 288000 -338.81573 -338.81573 -0.014618334 0.16690933 -0.21964256 0.0088782292 -338.81573 0 288100 -338.81573 -338.81573 0.0052036375 0.016256543 0.0036103878 -0.0042560178 -338.81573 0 288200 -338.81573 -338.81573 0.00016080587 0.00035144244 0.00020058147 -6.9606292e-05 -338.81573 0 288287 -338.81573 -338.81573 -6.8467934e-08 1.6905232e-06 3.763955e-06 -5.659882e-06 -338.81573 0 Loop time of 29.0005 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812528541 -338.815728434 -338.815728434 Force two-norm initial, final = 0.831608 1.20516e-08 Force max component initial, final = 0.766887 6.7249e-09 Final line search alpha, max atom move = 1 6.7249e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.316 | 26.316 | 26.316 | 0.0 | 90.74 Neigh | 0.99525 | 0.99525 | 0.99525 | 0.0 | 3.43 Comm | 0.52923 | 0.52923 | 0.52923 | 0.0 | 1.82 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.157 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 288287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288287 -338.89474 -338.89474 -96.392977 6.5912888 200.01898 -495.7892 -338.89474 0 288300 -338.89612 -338.89612 -84.517019 -178.76212 -84.803434 10.014494 -338.89612 0 288400 -338.89667 -338.89667 8.5469114 15.415483 0.94851081 9.2767401 -338.89667 0 288500 -338.8967 -338.8967 -3.0040436 -3.976564 1.6606113 -6.696178 -338.8967 0 288600 -338.8967 -338.8967 -1.5626756 -2.0497647 -0.44324185 -2.1950202 -338.8967 0 288700 -338.8967 -338.8967 0.17611479 0.45763135 0.041443726 0.029269307 -338.8967 0 288800 -338.8967 -338.8967 0.066985573 -0.24219274 0.20211303 0.24103642 -338.8967 0 288900 -338.8967 -338.8967 0.0049265132 0.16007365 -0.092239915 -0.053054193 -338.8967 0 289000 -338.8967 -338.8967 0.05654952 -0.013533888 0.065003304 0.11817914 -338.8967 0 289100 -338.8967 -338.8967 -0.0025478621 -0.0025512379 -0.002610494 -0.0024818544 -338.8967 0 289200 -338.8967 -338.8967 0.00018100852 -0.00017181497 0.0026459424 -0.0019311019 -338.8967 0 289300 -338.8967 -338.8967 8.1453939e-06 1.0574671e-05 6.6716237e-06 7.1898871e-06 -338.8967 0 289400 -338.8967 -338.8967 -9.0562197e-08 -1.227765e-07 -9.1826828e-08 -5.7083264e-08 -338.8967 0 289439 -338.8967 -338.8967 -9.8822818e-09 -1.5287966e-08 -1.340998e-09 -1.3017882e-08 -338.8967 0 Loop time of 43.1415 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.894739018 -338.896704278 -338.896704278 Force two-norm initial, final = 0.659033 3.08925e-11 Force max component initial, final = 0.588841 1.8154e-11 Final line search alpha, max atom move = 1 1.8154e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.026 | 39.026 | 39.026 | 0.0 | 90.46 Neigh | 1.2214 | 1.2214 | 1.2214 | 0.0 | 2.83 Comm | 0.89986 | 0.89986 | 0.89986 | 0.0 | 2.09 Output | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.00 Modify | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.09 Other | | 1.953 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 289439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289439 -338.94921 -338.94921 -65.896015 -100.27925 231.35356 -328.76236 -338.94921 0 289500 -338.95003 -338.95003 -0.73140242 8.1893932 -1.9623829 -8.4212176 -338.95003 0 289600 -338.95009 -338.95009 0.51269355 2.3835043 -3.836538 2.9911144 -338.95009 0 289700 -338.9501 -338.9501 1.8388426 4.3485492 1.665719 -0.49774044 -338.9501 0 289800 -338.9501 -338.9501 -0.27560942 -0.57349572 -0.38442754 0.13109501 -338.9501 0 289900 -338.9501 -338.9501 0.11034198 -0.011209592 0.24299757 0.099237958 -338.9501 0 290000 -338.9501 -338.9501 -0.0042520572 -0.033176681 0.014020327 0.0064001832 -338.9501 0 290100 -338.9501 -338.9501 0.013483954 0.031236458 0.011037275 -0.0018218713 -338.9501 0 290200 -338.9501 -338.9501 -0.00024875206 4.3380809e-05 9.0885075e-05 -0.00088052208 -338.9501 0 290300 -338.9501 -338.9501 -5.8369161e-07 3.5416951e-06 -7.2930796e-06 2.0003096e-06 -338.9501 0 290400 -338.9501 -338.9501 4.6116868e-09 1.3896854e-08 6.1578432e-09 -6.2196374e-09 -338.9501 0 290500 -338.9501 -338.9501 -1.7692004e-10 -6.2644185e-10 -3.7331135e-10 4.6899307e-10 -338.9501 0 290505 -338.9501 -338.9501 1.9492148e-09 1.414496e-09 5.1125839e-09 -6.7943551e-10 -338.9501 0 Loop time of 39.4168 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.949205436 -338.950097997 -338.950097997 Force two-norm initial, final = 0.505813 7.36286e-12 Force max component initial, final = 0.390409 6.06945e-12 Final line search alpha, max atom move = 1 6.06945e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.09 | 36.09 | 36.09 | 0.0 | 91.56 Neigh | 0.7702 | 0.7702 | 0.7702 | 0.0 | 1.95 Comm | 0.90387 | 0.90387 | 0.90387 | 0.0 | 2.29 Output | 0.041355 | 0.041355 | 0.041355 | 0.0 | 0.10 Modify | 0.0026915 | 0.0026915 | 0.0026915 | 0.0 | 0.01 Other | | 1.609 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 290505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290505 -338.97387 -338.97387 -29.022264 -202.08103 260.12731 -145.11307 -338.97387 0 290600 -338.97411 -338.97411 -0.67947804 -0.72117633 -0.70961866 -0.60763914 -338.97411 0 290700 -338.97412 -338.97412 0.084234733 0.089443303 -0.49094627 0.65420716 -338.97412 0 290800 -338.97412 -338.97412 0.049545732 0.028686232 0.12122459 -0.001273623 -338.97412 0 290900 -338.97412 -338.97412 0.25053366 0.069741062 0.32290263 0.35895728 -338.97412 0 291000 -338.97412 -338.97412 0.018056693 0.018688999 0.026337524 0.0091435557 -338.97412 0 291023 -338.97412 -338.97412 0.0078830702 0.0098254802 -0.035750566 0.049574296 -338.97412 0 Loop time of 19.2269 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.973866896 -338.974116894 -338.974116894 Force two-norm initial, final = 0.430905 8.19042e-05 Force max component initial, final = 0.308875 5.88689e-05 Final line search alpha, max atom move = 1 5.88689e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.442 | 17.442 | 17.442 | 0.0 | 90.72 Neigh | 0.48047 | 0.48047 | 0.48047 | 0.0 | 2.50 Comm | 0.3519 | 0.3519 | 0.3519 | 0.0 | 1.83 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.11 Other | | 0.9304 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 291023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291023 -338.97024 -338.97024 4.1182289 -290.57425 276.62352 26.305424 -338.97024 0 291100 -338.97036 -338.97036 -2.2186722 -2.462848 -2.9918245 -1.2013442 -338.97036 0 291200 -338.97036 -338.97036 -0.74412788 -0.93059675 -0.41100491 -0.89078198 -338.97036 0 291300 -338.97036 -338.97036 -0.092031586 -0.041187228 -0.0088156964 -0.22609183 -338.97036 0 291400 -338.97036 -338.97036 0.44617261 0.92027081 -0.27357157 0.6918186 -338.97036 0 291500 -338.97036 -338.97036 -0.070067744 -0.14108967 -0.011350476 -0.057763085 -338.97036 0 291600 -338.97036 -338.97036 -0.0074091309 -0.028893681 0.006620419 4.5869439e-05 -338.97036 0 291700 -338.97036 -338.97036 0.033690336 0.039057818 -0.0139033 0.075916491 -338.97036 0 291800 -338.97036 -338.97036 0.00041280036 -0.0013486026 0.0041592356 -0.0015722319 -338.97036 0 291900 -338.97036 -338.97036 5.7120911e-05 2.992697e-05 3.5359702e-06 0.00013789979 -338.97036 0 292000 -338.97036 -338.97036 -5.5540555e-06 -2.9088306e-05 -2.6457235e-05 3.8883374e-05 -338.97036 0 292100 -338.97036 -338.97036 -5.2989358e-07 9.4614356e-07 2.1850883e-07 -2.7543331e-06 -338.97036 0 292200 -338.97036 -338.97036 4.8273273e-09 5.5289536e-09 -2.4844022e-09 1.1437431e-08 -338.97036 0 292216 -338.97036 -338.97036 5.8878208e-09 9.7349136e-09 -1.0199391e-10 8.0305428e-09 -338.97036 0 Loop time of 43.1763 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.970238942 -338.970357501 -338.970357501 Force two-norm initial, final = 0.477757 3.58641e-11 Force max component initial, final = 0.34502 1.15624e-11 Final line search alpha, max atom move = 1 1.15624e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.518 | 40.518 | 40.518 | 0.0 | 93.84 Neigh | 0.079365 | 0.079365 | 0.079365 | 0.0 | 0.18 Comm | 0.77481 | 0.77481 | 0.77481 | 0.0 | 1.79 Output | 0.02245 | 0.02245 | 0.02245 | 0.0 | 0.05 Modify | 0.0030344 | 0.0030344 | 0.0030344 | 0.0 | 0.01 Other | | 1.778 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 292216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292216 -338.94301 -338.94301 35.269181 -351.13067 282.3464 174.59181 -338.94301 0 292300 -338.94336 -338.94336 6.8610528 1.8642122 11.163161 7.5557856 -338.94336 0 292400 -338.94337 -338.94337 -0.52784707 0.37408556 -1.6934124 -0.26421434 -338.94337 0 292500 -338.94337 -338.94337 -0.50791402 0.41797858 -1.3743267 -0.567394 -338.94337 0 292600 -338.94337 -338.94337 -0.29831262 -0.19390562 -0.33642433 -0.36460791 -338.94337 0 292700 -338.94337 -338.94337 0.086055889 0.11220293 0.11258031 0.033384426 -338.94337 0 292800 -338.94337 -338.94337 0.0097342984 0.031248054 0.064681728 -0.066726887 -338.94337 0 292900 -338.94337 -338.94337 0.0043239607 -0.0023597462 0.0044604702 0.010871158 -338.94337 0 293000 -338.94337 -338.94337 -0.00083405619 -0.00081987268 -0.00069999254 -0.00098230336 -338.94337 0 293100 -338.94337 -338.94337 2.6750325e-07 1.4673846e-07 3.5086711e-07 3.0490419e-07 -338.94337 0 293200 -338.94337 -338.94337 1.7085417e-08 6.3598735e-09 1.3862832e-08 3.1033546e-08 -338.94337 0 293300 -338.94337 -338.94337 -6.2148996e-09 -1.0503102e-08 -1.8920298e-09 -6.2495667e-09 -338.94337 0 293328 -338.94337 -338.94337 -3.068686e-10 -1.7505471e-09 1.7269999e-09 -8.9705863e-10 -338.94337 0 Loop time of 40.5025 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.943005993 -338.94336843 -338.94336843 Force two-norm initial, final = 0.577179 3.59795e-12 Force max component initial, final = 0.416925 2.07939e-12 Final line search alpha, max atom move = 1 2.07939e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.303 | 37.303 | 37.303 | 0.0 | 92.10 Neigh | 0.48222 | 0.48222 | 0.48222 | 0.0 | 1.19 Comm | 0.80282 | 0.80282 | 0.80282 | 0.0 | 1.98 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0028825 | 0.0028825 | 0.0028825 | 0.0 | 0.01 Other | | 1.911 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293328 -338.89642 -338.89642 57.702012 -7.8557048 -109.94244 290.90418 -338.89642 0 293400 -338.89707 -338.89707 -2.3250726 -1.9631523 1.3063509 -6.3184163 -338.89707 0 293500 -338.89707 -338.89707 0.86601781 0.67108838 1.677521 0.24944407 -338.89707 0 293600 -338.89707 -338.89707 -0.61902019 -1.4779118 -0.39336594 0.014217201 -338.89707 0 293700 -338.89707 -338.89707 0.026905014 0.49743241 0.035787461 -0.45250483 -338.89707 0 293800 -338.89707 -338.89707 -0.12105787 -0.12815187 -0.080857631 -0.15416411 -338.89707 0 293900 -338.89707 -338.89707 -0.041795137 -0.019292581 -0.056592771 -0.04950006 -338.89707 0 294000 -338.89707 -338.89707 -0.011029349 0.0066908548 -0.04164747 0.0018685677 -338.89707 0 294100 -338.89707 -338.89707 0.00093447158 -0.003613216 0.0025671452 0.0038494856 -338.89707 0 294200 -338.89707 -338.89707 -0.00012304495 -0.0012793802 -0.00022764582 0.0011378912 -338.89707 0 294300 -338.89707 -338.89707 -2.2866422e-06 -1.5711609e-05 -5.6872475e-06 1.453893e-05 -338.89707 0 294400 -338.89707 -338.89707 5.6351444e-08 6.9641233e-08 2.4410377e-08 7.5002723e-08 -338.89707 0 294500 -338.89707 -338.89707 -1.1253595e-08 1.2720309e-08 -1.6393124e-09 -4.4841783e-08 -338.89707 0 294562 -338.89707 -338.89707 -9.0165425e-10 -2.659503e-10 -5.9069112e-10 -1.8483213e-09 -338.89707 0 Loop time of 44.9777 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.896419077 -338.89707316 -338.89707316 Force two-norm initial, final = 0.383673 3.73867e-12 Force max component initial, final = 0.34543 2.19453e-12 Final line search alpha, max atom move = 1 2.19453e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.486 | 41.486 | 41.486 | 0.0 | 92.24 Neigh | 0.46049 | 0.46049 | 0.46049 | 0.0 | 1.02 Comm | 0.8244 | 0.8244 | 0.8244 | 0.0 | 1.83 Output | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.00 Modify | 0.023426 | 0.023426 | 0.023426 | 0.0 | 0.05 Other | | 2.183 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294562 -338.84461 -338.84461 64.1721 -384.28082 245.51577 331.28134 -338.84461 0 294600 -338.84551 -338.84551 -0.6600641 1.2995078 -13.251056 9.9713554 -338.84551 0 294700 -338.84556 -338.84556 -0.08574874 -0.49308913 0.80853972 -0.57269682 -338.84556 0 294800 -338.84556 -338.84556 -0.53004538 0.10729008 -2.238685 0.54125877 -338.84556 0 294900 -338.84556 -338.84556 -0.037303948 0.15449737 -0.37742575 0.11101654 -338.84556 0 295000 -338.84556 -338.84556 -0.0096046233 -0.008578545 -0.021376733 0.0011414075 -338.84556 0 295032 -338.84556 -338.84556 -0.0020061327 -0.038968262 0.054648253 -0.021698389 -338.84556 0 Loop time of 17.3459 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.844609871 -338.84555548 -338.84555548 Force two-norm initial, final = 0.67956 9.54433e-05 Force max component initial, final = 0.456345 6.48855e-05 Final line search alpha, max atom move = 1 6.48855e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.881 | 15.881 | 15.881 | 0.0 | 91.55 Neigh | 0.36095 | 0.36095 | 0.36095 | 0.0 | 2.08 Comm | 0.26771 | 0.26771 | 0.26771 | 0.0 | 1.54 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.8352 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 295032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295032 -338.78472 -338.78472 75.424104 -389.63868 230.45843 385.45256 -338.78472 0 295100 -338.7859 -338.7859 -5.4120632 -0.01991007 -6.3593162 -9.8569635 -338.7859 0 295200 -338.78592 -338.78592 0.17676236 -1.9536835 0.48124586 2.0027247 -338.78592 0 295300 -338.78592 -338.78592 -0.48056138 1.1293577 -1.5356703 -1.0353715 -338.78592 0 295400 -338.78592 -338.78592 0.060737125 0.032318832 0.18356394 -0.033671399 -338.78592 0 295500 -338.78592 -338.78592 0.075671298 0.14980874 0.10052409 -0.023318931 -338.78592 0 295600 -338.78592 -338.78592 -0.067127465 -0.05551658 -0.10985975 -0.036006069 -338.78592 0 295700 -338.78592 -338.78592 0.089072434 0.11991212 0.084158998 0.063146185 -338.78592 0 295800 -338.78592 -338.78592 0.013101344 0.010228019 0.016519358 0.012556655 -338.78592 0 295834 -338.78592 -338.78592 0.023152647 0.043445226 0.002685782 0.023326932 -338.78592 0 Loop time of 29.7134 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.784724957 -338.785923725 -338.785923725 Force two-norm initial, final = 0.719068 5.95105e-05 Force max component initial, final = 0.462758 5.16221e-05 Final line search alpha, max atom move = 1 5.16221e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.965 | 26.965 | 26.965 | 0.0 | 90.75 Neigh | 0.90916 | 0.90916 | 0.90916 | 0.0 | 3.06 Comm | 0.63085 | 0.63085 | 0.63085 | 0.0 | 2.12 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.08 Other | | 1.186 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 295834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295834 -338.72372 -338.72372 76.303577 -367.75765 204.21853 392.44985 -338.72372 0 295900 -338.7249 -338.7249 -11.274987 -28.829744 -15.995198 10.999981 -338.7249 0 296000 -338.72493 -338.72493 -1.03926 4.4908306 -5.5247758 -2.083835 -338.72493 0 296100 -338.72493 -338.72493 -1.25762 -1.8163531 -0.9424116 -1.0140953 -338.72493 0 296200 -338.72493 -338.72493 -0.16138158 -0.70910419 -0.96376032 1.1887198 -338.72493 0 296300 -338.72493 -338.72493 -0.085189576 -0.10563226 -0.022197183 -0.12773929 -338.72493 0 296400 -338.72493 -338.72493 -0.00350854 0.0017392915 -0.0049160508 -0.0073488607 -338.72493 0 296500 -338.72493 -338.72493 -2.8746158e-05 -3.5686549e-05 0.00014267092 -0.00019322284 -338.72493 0 296600 -338.72493 -338.72493 1.6533501e-07 1.5641682e-07 1.7483234e-07 1.6475587e-07 -338.72493 0 296700 -338.72493 -338.72493 3.3223247e-08 2.0507326e-08 5.8007148e-08 2.1155266e-08 -338.72493 0 296771 -338.72493 -338.72493 2.5351844e-10 2.1330549e-09 -6.6781094e-09 5.3056097e-09 -338.72493 0 Loop time of 34.6146 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.723715052 -338.724928615 -338.724928615 Force two-norm initial, final = 0.697268 1.45286e-11 Force max component initial, final = 0.466146 7.93146e-12 Final line search alpha, max atom move = 1 7.93146e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.515 | 31.515 | 31.515 | 0.0 | 91.05 Neigh | 0.7914 | 0.7914 | 0.7914 | 0.0 | 2.29 Comm | 0.62156 | 0.62156 | 0.62156 | 0.0 | 1.80 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 0.01 Other | | 1.684 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 296771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296771 -338.66737 -338.66737 71.19831 -324.81289 172.16351 366.2443 -338.66737 0 296800 -338.6683 -338.6683 -5.2729291 -8.9139042 -2.4939791 -4.4109039 -338.6683 0 296900 -338.6684 -338.6684 -2.9292549 0.53968637 -5.7375515 -3.5898996 -338.6684 0 297000 -338.6684 -338.6684 0.39375934 1.5125085 -0.073408269 -0.25782222 -338.6684 0 297100 -338.6684 -338.6684 0.21805202 0.32698158 -0.31510701 0.64228148 -338.6684 0 297200 -338.6684 -338.6684 -0.10742154 0.0040462751 -0.056209165 -0.27010174 -338.6684 0 297300 -338.6684 -338.6684 -0.017148833 -0.0021094203 -0.10885719 0.059520108 -338.6684 0 297400 -338.6684 -338.6684 -0.005183472 -0.047248475 0.03399173 -0.0022936705 -338.6684 0 297500 -338.6684 -338.6684 -0.0051629767 -0.0030883333 -0.023520518 0.011119921 -338.6684 0 297600 -338.6684 -338.6684 -0.00071485319 0.0022755306 -0.02070321 0.01628312 -338.6684 0 297700 -338.6684 -338.6684 4.6348604e-05 8.7188432e-05 0.00015555564 -0.00010369826 -338.6684 0 297800 -338.6684 -338.6684 -3.572953e-05 -1.835399e-05 -4.1484992e-06 -8.4686102e-05 -338.6684 0 297900 -338.6684 -338.6684 9.1512176e-10 3.9778211e-07 -4.1670296e-07 2.1666224e-08 -338.6684 0 297951 -338.6684 -338.6684 1.5292751e-08 1.6016679e-08 3.5986927e-08 -6.1253513e-09 -338.6684 0 Loop time of 43.0458 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.667374987 -338.668399817 -338.668399817 Force two-norm initial, final = 0.629688 4.8989e-11 Force max component initial, final = 0.435068 4.2747e-11 Final line search alpha, max atom move = 1 4.2747e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.928 | 39.928 | 39.928 | 0.0 | 92.76 Neigh | 0.43201 | 0.43201 | 0.43201 | 0.0 | 1.00 Comm | 0.67711 | 0.67711 | 0.67711 | 0.0 | 1.57 Output | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.05 Modify | 0.0030625 | 0.0030625 | 0.0030625 | 0.0 | 0.01 Other | | 1.985 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 297951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297951 -338.6202 -338.6202 60.793915 -262.58838 135.86957 309.10056 -338.6202 0 298000 -338.62088 -338.62088 7.2437834 6.6049884 9.4560696 5.6702923 -338.62088 0 298100 -338.62092 -338.62092 -1.680742 -1.8623483 -0.24237766 -2.9375 -338.62092 0 298200 -338.62092 -338.62092 0.096984397 0.44281519 -0.24081513 0.088953137 -338.62092 0 298300 -338.62092 -338.62092 -0.056871764 -0.24787561 0.037117914 0.040142403 -338.62092 0 298400 -338.62092 -338.62092 -0.017068989 -0.029126993 -0.013861433 -0.0082185419 -338.62092 0 298500 -338.62092 -338.62092 -0.0055494048 -0.022945481 0.0075724891 -0.0012752226 -338.62092 0 298600 -338.62092 -338.62092 -0.00085931674 0.0020273711 -0.0020774352 -0.0025278861 -338.62092 0 298700 -338.62092 -338.62092 -1.5776758e-06 2.1837109e-05 -2.5357983e-05 -1.2121527e-06 -338.62092 0 298729 -338.62092 -338.62092 7.1423325e-09 6.9933439e-08 -3.9524834e-08 -8.9816076e-09 -338.62092 0 Loop time of 28.5714 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.620202184 -338.620917784 -338.620917784 Force two-norm initial, final = 0.519479 1.93373e-09 Force max component initial, final = 0.367225 3.8026e-10 Final line search alpha, max atom move = 1 3.8026e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.222 | 26.222 | 26.222 | 0.0 | 91.78 Neigh | 0.47715 | 0.47715 | 0.47715 | 0.0 | 1.67 Comm | 0.54721 | 0.54721 | 0.54721 | 0.0 | 1.92 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.01 Other | | 1.323 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298729 -338.58553 -338.58553 44.730671 -188.82401 95.151037 227.86498 -338.58553 0 298800 -338.58591 -338.58591 -4.573348 1.7573168 -12.521117 -2.9562435 -338.58591 0 298900 -338.58592 -338.58592 -1.8404786 -2.8762958 1.5963994 -4.2415395 -338.58592 0 299000 -338.58592 -338.58592 0.77719126 1.3416369 0.71691741 0.27301947 -338.58592 0 299100 -338.58592 -338.58592 -0.053962467 0.013737339 -0.11269854 -0.062926204 -338.58592 0 299200 -338.58592 -338.58592 0.13021208 0.017844189 0.1686383 0.20415375 -338.58592 0 299300 -338.58592 -338.58592 0.086867666 0.10952895 0.12797249 0.023101564 -338.58592 0 299400 -338.58592 -338.58592 0.050726491 0.091654801 0.07620474 -0.015680069 -338.58592 0 299500 -338.58592 -338.58592 0.013123735 0.0086922275 0.0091317364 0.021547241 -338.58592 0 299597 -338.58592 -338.58592 -0.0079223052 -0.0032555271 -0.017961299 -0.0025500898 -338.58592 0 Loop time of 31.6813 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.585534289 -338.585921468 -338.585921468 Force two-norm initial, final = 0.377801 2.19667e-05 Force max component initial, final = 0.270738 2.13404e-05 Final line search alpha, max atom move = 1 2.13404e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 92.22 Neigh | 0.38648 | 0.38648 | 0.38648 | 0.0 | 1.22 Comm | 0.54732 | 0.54732 | 0.54732 | 0.0 | 1.73 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.528 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299597 -338.56556 -338.56556 24.824104 -109.50684 53.135815 130.84334 -338.56556 0 299600 -338.56559 -338.56559 -30.775155 17.063363 -103.05153 -6.3372941 -338.56559 0 299700 -338.56569 -338.56569 -0.90512109 1.0673512 2.4968475 -6.279562 -338.56569 0 299800 -338.56569 -338.56569 0.34786359 0.44019412 1.0523946 -0.44899791 -338.56569 0 299900 -338.56569 -338.56569 -0.034964952 0.89757617 -0.10186926 -0.90060177 -338.56569 0 300000 -338.56569 -338.56569 0.0075851836 0.00057142235 0.039471036 -0.017286908 -338.56569 0 300100 -338.56569 -338.56569 -0.077021639 0.036435822 0.025217771 -0.29271851 -338.56569 0 300200 -338.56569 -338.56569 0.026749579 0.028471267 0.030109712 0.021667759 -338.56569 0 300300 -338.56569 -338.56569 0.016280516 0.015613863 0.0042546279 0.028973058 -338.56569 0 300400 -338.56569 -338.56569 -0.00066147099 -0.00019891677 -0.00066117368 -0.0011243225 -338.56569 0 300500 -338.56569 -338.56569 -0.00051328515 -0.00051015385 -0.00048475617 -0.00054494544 -338.56569 0 300600 -338.56569 -338.56569 -0.00019561439 -5.4135333e-05 -0.00016584434 -0.0003668635 -338.56569 0 300700 -338.56569 -338.56569 -1.8034938e-07 3.0629802e-06 -4.448503e-06 8.4447467e-07 -338.56569 0 300773 -338.56569 -338.56569 5.1500398e-08 -7.3568914e-08 1.3267167e-07 9.5398441e-08 -338.56569 0 Loop time of 42.7271 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.565560974 -338.565693285 -338.565693285 Force two-norm initial, final = 0.217371 2.90694e-10 Force max component initial, final = 0.155473 1.57644e-10 Final line search alpha, max atom move = 1 1.57644e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.622 | 39.622 | 39.622 | 0.0 | 92.73 Neigh | 0.32611 | 0.32611 | 0.32611 | 0.0 | 0.76 Comm | 0.8697 | 0.8697 | 0.8697 | 0.0 | 2.04 Output | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.00 Modify | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.05 Other | | 1.889 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 300773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300773 -338.56144 -338.56144 5.5293432 -22.50542 11.196885 27.896565 -338.56144 0 300800 -338.56145 -338.56145 -0.38813431 2.2071922 -0.99197745 -2.3796176 -338.56145 0 300900 -338.56145 -338.56145 0.16662287 0.45941491 -0.95271565 0.99316935 -338.56145 0 301000 -338.56145 -338.56145 0.2007477 0.28606188 -0.24894496 0.56512619 -338.56145 0 301100 -338.56145 -338.56145 -0.00021276016 -0.06883367 0.027418322 0.040777068 -338.56145 0 301200 -338.56145 -338.56145 0.0034231644 -0.0078970167 0.011697134 0.0064693763 -338.56145 0 301300 -338.56145 -338.56145 1.5141202e-05 0.00018855155 0.00052344012 -0.00066656807 -338.56145 0 301400 -338.56145 -338.56145 -2.3596329e-06 -4.6099978e-06 -2.2981308e-06 -1.707701e-07 -338.56145 0 301469 -338.56145 -338.56145 -5.9857623e-09 -7.6625335e-09 -5.466497e-09 -4.8282564e-09 -338.56145 0 Loop time of 25.1409 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.561437719 -338.561449618 -338.561449618 Force two-norm initial, final = 0.0467534 2.00542e-11 Force max component initial, final = 0.0331492 9.10556e-12 Final line search alpha, max atom move = 1 9.10556e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.526 | 23.526 | 23.526 | 0.0 | 93.58 Neigh | 0.048198 | 0.048198 | 0.048198 | 0.0 | 0.19 Comm | 0.41446 | 0.41446 | 0.41446 | 0.0 | 1.65 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 1.15 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 301469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301469 -338.57337 -338.57337 -15.55297 62.597586 -31.96235 -77.294145 -338.57337 0 301500 -338.57342 -338.57342 -3.7027809 -5.3651386 2.0268525 -7.7700566 -338.57342 0 301600 -338.57342 -338.57342 -0.012591793 0.11582945 0.1843633 -0.33796813 -338.57342 0 301700 -338.57342 -338.57342 0.38737461 0.17572755 0.31894666 0.6674496 -338.57342 0 301800 -338.57342 -338.57342 0.15148971 0.14563137 0.15305662 0.15578114 -338.57342 0 301900 -338.57342 -338.57342 -0.036726326 -0.031437282 -0.15092899 0.072187296 -338.57342 0 301961 -338.57342 -338.57342 -0.0055780895 -0.020842368 -0.014817598 0.018925698 -338.57342 0 Loop time of 18.0716 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.573372437 -338.573422776 -338.573422776 Force two-norm initial, final = 0.127404 4.51907e-05 Force max component initial, final = 0.0918487 2.4765e-05 Final line search alpha, max atom move = 1 2.4765e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.763 | 16.763 | 16.763 | 0.0 | 92.76 Neigh | 0.26228 | 0.26228 | 0.26228 | 0.0 | 1.45 Comm | 0.21966 | 0.21966 | 0.21966 | 0.0 | 1.22 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.8251 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 301961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301961 -338.60067 -338.60067 -35.347841 143.51373 -73.99228 -175.56497 -338.60067 0 302000 -338.60089 -338.60089 -3.285122 -5.8150396 -6.4445367 2.4042103 -338.60089 0 302100 -338.60091 -338.60091 -0.94944988 0.85206109 -1.4444228 -2.2559879 -338.60091 0 302200 -338.60091 -338.60091 0.14792086 -0.086132565 -0.2257941 0.75568925 -338.60091 0 302300 -338.60091 -338.60091 0.02488456 0.028929018 -0.012570205 0.058294866 -338.60091 0 302400 -338.60091 -338.60091 0.015271515 0.018078045 0.022194103 0.0055423978 -338.60091 0 302500 -338.60091 -338.60091 -0.0013982917 -0.00447941 -0.0012016179 0.0014861528 -338.60091 0 302557 -338.60091 -338.60091 -0.00011121437 -0.0001120299 -0.00020999928 -1.1613919e-05 -338.60091 0 Loop time of 22.0576 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.600668486 -338.600906459 -338.600906459 Force two-norm initial, final = 0.290098 3.9148e-07 Force max component initial, final = 0.208618 2.49538e-07 Final line search alpha, max atom move = 1 2.49538e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.198 | 20.198 | 20.198 | 0.0 | 91.57 Neigh | 0.45553 | 0.45553 | 0.45553 | 0.0 | 2.07 Comm | 0.36 | 0.36 | 0.36 | 0.0 | 1.63 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.01 Other | | 1.042 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 302557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302557 -338.64166 -338.64166 -51.732506 220.66808 -112.22343 -263.64217 -338.64166 0 302600 -338.64216 -338.64216 -1.8499373 9.7362099 -6.7562649 -8.5297568 -338.64216 0 302700 -338.64219 -338.64219 -0.41367933 -0.40819291 0.25885511 -1.0917002 -338.64219 0 302800 -338.6422 -338.6422 -0.52583418 -0.050278634 -1.0318927 -0.49533118 -338.6422 0 302900 -338.6422 -338.6422 0.40253252 0.76595877 0.13861841 0.30302038 -338.6422 0 303000 -338.6422 -338.6422 -0.01724363 0.053102557 0.088449162 -0.19328261 -338.6422 0 303090 -338.6422 -338.6422 0.032979556 0.0096381058 0.015793235 0.073507329 -338.6422 0 Loop time of 19.8497 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.641663389 -338.64219537 -338.64219537 Force two-norm initial, final = 0.439382 0.000108655 Force max component initial, final = 0.313259 8.73479e-05 Final line search alpha, max atom move = 1 8.73479e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.82 | 17.82 | 17.82 | 0.0 | 89.77 Neigh | 0.59726 | 0.59726 | 0.59726 | 0.0 | 3.01 Comm | 0.44776 | 0.44776 | 0.44776 | 0.0 | 2.26 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.9834 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 303090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303090 -338.69362 -338.69362 -63.690242 287.38832 -148.92504 -329.53401 -338.69362 0 303100 -338.69426 -338.69426 97.803311 228.76869 8.8135124 55.827731 -338.69426 0 303200 -338.69445 -338.69445 -0.18329313 -3.6774413 6.6062567 -3.4786947 -338.69445 0 303300 -338.69447 -338.69447 -0.33606925 -1.5367557 0.99400063 -0.46545273 -338.69447 0 303400 -338.69447 -338.69447 -0.061197812 0.75707881 -0.40532737 -0.53534487 -338.69447 0 303500 -338.69447 -338.69447 -0.1060856 -0.25009855 -0.067426115 -0.00073213661 -338.69447 0 303600 -338.69447 -338.69447 -0.041436661 -0.048685724 -0.044987189 -0.030637069 -338.69447 0 303700 -338.69447 -338.69447 -0.002375626 -0.00063015635 -0.0068878028 0.00039108132 -338.69447 0 303716 -338.69447 -338.69447 -0.00078097682 -0.00062110136 -0.00050378543 -0.0012180437 -338.69447 0 Loop time of 23.8713 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.693615612 -338.694467867 -338.694467867 Force two-norm initial, final = 0.560755 2.4755e-06 Force max component initial, final = 0.391519 1.4473e-06 Final line search alpha, max atom move = 1 1.4473e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.097 | 21.097 | 21.097 | 0.0 | 88.38 Neigh | 1.1002 | 1.1002 | 1.1002 | 0.0 | 4.61 Comm | 0.56635 | 0.56635 | 0.56635 | 0.0 | 2.37 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 1.105 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 303716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303716 -338.75264 -338.75264 -74.404367 334.38619 -184.10284 -373.49645 -338.75264 0 303800 -338.75371 -338.75371 10.644363 19.717262 3.9029757 8.3128518 -338.75371 0 303900 -338.75375 -338.75375 0.54251305 -3.0773117 2.8795504 1.8253005 -338.75375 0 304000 -338.75375 -338.75375 1.1330168 0.51730575 1.8046658 1.0770789 -338.75375 0 304100 -338.75375 -338.75375 0.095058341 0.027440915 0.046788739 0.21094537 -338.75375 0 304200 -338.75375 -338.75375 -0.29445056 -0.45058336 -0.45255956 0.01979124 -338.75375 0 304300 -338.75375 -338.75375 0.066983709 0.080305941 0.084456642 0.036188542 -338.75375 0 304400 -338.75375 -338.75375 -0.0012093142 -0.0019514641 -0.0020438968 0.0003674182 -338.75375 0 304500 -338.75375 -338.75375 3.6349887e-08 -4.1709945e-06 -3.4137945e-07 4.6214236e-06 -338.75375 0 304561 -338.75375 -338.75375 4.5270175e-09 5.8478908e-08 -6.7720362e-09 -3.8125819e-08 -338.75375 0 Loop time of 31.8491 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.75264232 -338.753751952 -338.753751952 Force two-norm initial, final = 0.647651 1.05375e-10 Force max component initial, final = 0.443706 6.94433e-11 Final line search alpha, max atom move = 1 6.94433e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.794 | 28.794 | 28.794 | 0.0 | 90.41 Neigh | 1.0699 | 1.0699 | 1.0699 | 0.0 | 3.36 Comm | 0.69608 | 0.69608 | 0.69608 | 0.0 | 2.19 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.07 Other | | 1.266 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 304561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304561 -338.81362 -338.81362 -75.058281 368.18827 -212.32776 -381.03536 -338.81362 0 304600 -338.81474 -338.81474 -3.1607107 -18.585919 22.770252 -13.666464 -338.81474 0 304700 -338.81482 -338.81482 0.74318386 0.75046248 0.39999304 1.0790961 -338.81482 0 304800 -338.81482 -338.81482 0.039487326 -1.6361032 1.0037432 0.75082193 -338.81482 0 304900 -338.81482 -338.81482 0.035594643 0.064886684 -0.50509957 0.54699682 -338.81482 0 305000 -338.81482 -338.81482 0.11140384 0.1764445 0.080649608 0.077117414 -338.81482 0 305100 -338.81482 -338.81482 -0.04051518 -0.048726236 -0.10295013 0.030130826 -338.81482 0 305200 -338.81482 -338.81482 0.014124374 0.020988724 0.041698279 -0.020313882 -338.81482 0 305300 -338.81482 -338.81482 7.8058408e-05 -0.00063970223 0.00035223533 0.00052164212 -338.81482 0 305400 -338.81482 -338.81482 8.8505116e-06 1.1816696e-05 7.7332483e-06 7.0015907e-06 -338.81482 0 305454 -338.81482 -338.81482 1.8255837e-08 -4.1307352e-08 3.8244367e-08 5.7830497e-08 -338.81482 0 Loop time of 33.0642 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.813617621 -338.814818354 -338.814818354 Force two-norm initial, final = 0.691124 1.15403e-10 Force max component initial, final = 0.452612 6.87024e-11 Final line search alpha, max atom move = 1 6.87024e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.267 | 30.267 | 30.267 | 0.0 | 91.54 Neigh | 0.5654 | 0.5654 | 0.5654 | 0.0 | 1.71 Comm | 0.71096 | 0.71096 | 0.71096 | 0.0 | 2.15 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0022748 | 0.0022748 | 0.0022748 | 0.0 | 0.01 Other | | 1.518 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 305454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305454 -338.87027 -338.87027 -67.892742 378.91542 -231.52468 -351.06897 -338.87027 0 305500 -338.87128 -338.87128 6.2794819 44.644829 -22.218167 -3.5882164 -338.87128 0 305600 -338.87134 -338.87134 -0.94146744 0.59223749 -1.0524146 -2.3642252 -338.87134 0 305700 -338.87134 -338.87134 0.44058972 0.38847394 -0.25953447 1.1928297 -338.87134 0 305800 -338.87134 -338.87134 -0.1952261 0.084139685 -0.69004643 0.020228445 -338.87134 0 305900 -338.87134 -338.87134 0.093760226 0.26235613 0.033605165 -0.014680612 -338.87134 0 306000 -338.87134 -338.87134 0.08129288 0.092006452 0.11129157 0.040580615 -338.87134 0 306100 -338.87134 -338.87134 0.0027026458 0.015721573 0.01088518 -0.018498816 -338.87134 0 306200 -338.87134 -338.87134 -0.0015787676 -0.0013733395 -0.0016809321 -0.0016820311 -338.87134 0 306300 -338.87134 -338.87134 1.4645287e-06 2.3652957e-06 5.9130708e-07 1.4369834e-06 -338.87134 0 306400 -338.87134 -338.87134 -9.2695058e-09 -1.0849555e-08 -1.2499984e-09 -1.5708964e-08 -338.87134 0 306459 -338.87134 -338.87134 -4.1209263e-09 -1.2644591e-08 2.8999694e-09 -2.6181573e-09 -338.87134 0 Loop time of 37.6986 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870273896 -338.871341018 -338.871341018 Force two-norm initial, final = 0.683668 1.91785e-11 Force max component initial, final = 0.450043 1.50108e-11 Final line search alpha, max atom move = 1 1.50108e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.117 | 34.117 | 34.117 | 0.0 | 90.50 Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 2.97 Comm | 0.75248 | 0.75248 | 0.75248 | 0.0 | 2.00 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0025365 | 0.0025365 | 0.0025365 | 0.0 | 0.01 Other | | 1.706 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306459 -338.9155 -338.9155 -53.922109 361.48551 -244.27879 -278.97305 -338.9155 0 306500 -338.91619 -338.91619 -6.5317497 -19.554682 3.0963708 -3.1369376 -338.91619 0 306600 -338.91623 -338.91623 0.74917753 0.18780966 0.76479168 1.2949313 -338.91623 0 306700 -338.91623 -338.91623 -1.1189428 -0.84334365 -1.2964185 -1.2170661 -338.91623 0 306800 -338.91623 -338.91623 -0.0095072259 0.063184067 0.040512774 -0.13221852 -338.91623 0 306900 -338.91623 -338.91623 0.084156175 -0.11927668 0.075552595 0.29619261 -338.91623 0 307000 -338.91623 -338.91623 0.003272293 -0.0080538083 0.0075810724 0.010289615 -338.91623 0 307100 -338.91623 -338.91623 0.0052948202 0.014283254 -0.022963203 0.024564409 -338.91623 0 307200 -338.91623 -338.91623 -4.1934572e-06 3.4286672e-05 0.00061515522 -0.00066202226 -338.91623 0 307300 -338.91623 -338.91623 -1.1971266e-08 -7.6587764e-09 -2.2492969e-07 1.9667467e-07 -338.91623 0 307400 -338.91623 -338.91623 -3.040952e-09 7.5446889e-09 -3.5863402e-09 -1.3081205e-08 -338.91623 0 307464 -338.91623 -338.91623 4.1364423e-09 2.3262175e-08 5.3219553e-09 -1.6174804e-08 -338.91623 0 Loop time of 37.1957 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91549831 -338.916229488 -338.916229488 Force two-norm initial, final = 0.622962 3.49071e-11 Force max component initial, final = 0.429293 2.76134e-11 Final line search alpha, max atom move = 1 2.76134e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.557 | 34.557 | 34.557 | 0.0 | 92.91 Neigh | 0.461 | 0.461 | 0.461 | 0.0 | 1.24 Comm | 0.6938 | 0.6938 | 0.6938 | 0.0 | 1.87 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 0.01 Other | | 1.481 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 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 : 307464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307464 -338.94208 -338.94208 -29.716626 319.15153 -246.49893 -161.80248 -338.94208 0 307500 -338.94238 -338.94238 -12.800803 -1.1146577 -18.64875 -18.639002 -338.94238 0 307600 -338.9424 -338.9424 0.72082695 -2.4297825 -3.6471788 8.2394421 -338.9424 0 307700 -338.9424 -338.9424 1.1530609 0.36125282 2.2158148 0.88211514 -338.9424 0 307800 -338.9424 -338.9424 0.34666873 0.48177311 0.77805053 -0.21981746 -338.9424 0 307900 -338.9424 -338.9424 -0.041922251 0.10962866 0.0044904758 -0.23988589 -338.9424 0 308000 -338.9424 -338.9424 0.0022940021 0.14988638 0.056279992 -0.19928436 -338.9424 0 308100 -338.9424 -338.9424 -0.011819277 0.021147475 0.0011562945 -0.057761599 -338.9424 0 308200 -338.9424 -338.9424 -0.0034809088 -0.0048009735 -0.0044584746 -0.0011832783 -338.9424 0 308276 -338.9424 -338.9424 0.0029074736 0.002865831 0.006045916 -0.00018932612 -338.9424 0 Loop time of 30.0083 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.942077319 -338.942400014 -338.942400014 Force two-norm initial, final = 0.519432 8.02282e-06 Force max component initial, final = 0.378987 7.18099e-06 Final line search alpha, max atom move = 1 7.18099e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.664 | 27.664 | 27.664 | 0.0 | 92.19 Neigh | 0.25726 | 0.25726 | 0.25726 | 0.0 | 0.86 Comm | 0.52788 | 0.52788 | 0.52788 | 0.0 | 1.76 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 0.01 Other | | 1.556 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 308276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308276 -338.94374 -338.94374 -1.94465 247.489 -239.80193 -13.521025 -338.94374 0 308300 -338.94383 -338.94383 -6.5581734 -14.172768 -10.828106 5.3263545 -338.94383 0 308400 -338.94383 -338.94383 0.1931059 -0.51126815 -1.3268533 2.4174391 -338.94383 0 308500 -338.94383 -338.94383 0.17262323 0.016099968 1.7797828 -1.2780131 -338.94383 0 308600 -338.94383 -338.94383 0.22108903 0.26165083 0.72132417 -0.31970791 -338.94383 0 308700 -338.94383 -338.94383 0.2295827 0.22283347 0.15748946 0.30842518 -338.94383 0 308800 -338.94383 -338.94383 -0.060329159 -0.1180073 -0.051248766 -0.011731406 -338.94383 0 308900 -338.94383 -338.94383 -0.018985799 -0.032631481 -0.018696716 -0.0056291987 -338.94383 0 308919 -338.94383 -338.94383 0.0062183598 0.0052058634 -0.0029397436 0.01638896 -338.94383 0 Loop time of 23.7247 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94373773 -338.94383162 -338.94383162 Force two-norm initial, final = 0.409886 2.1332e-05 Force max component initial, final = 0.293877 1.94606e-05 Final line search alpha, max atom move = 1 1.94606e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.928 | 21.928 | 21.928 | 0.0 | 92.43 Neigh | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.61 Comm | 0.5205 | 0.5205 | 0.5205 | 0.0 | 2.19 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 1.129 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308919 -338.91644 -338.91644 35.394589 157.58798 -221.57571 170.1715 -338.91644 0 309000 -338.91671 -338.91671 1.6792022 5.0319017 -5.7166212 5.7223261 -338.91671 0 309100 -338.91672 -338.91672 -1.1664791 -1.4007613 -1.5152803 -0.58339549 -338.91672 0 309200 -338.91672 -338.91672 0.46627434 1.2519372 -1.055226 1.2021118 -338.91672 0 309300 -338.91672 -338.91672 -0.24033652 -0.15770773 -0.41149523 -0.1518066 -338.91672 0 309400 -338.91672 -338.91672 -0.033569328 -0.0053823791 0.0063144129 -0.10164002 -338.91672 0 309500 -338.91672 -338.91672 -0.039375257 -0.026250305 -0.13272853 0.040853063 -338.91672 0 309600 -338.91672 -338.91672 0.01252522 0.015765471 0.012577147 0.0092330422 -338.91672 0 309615 -338.91672 -338.91672 0.001041254 0.0035521354 -0.0097551013 0.0093267279 -338.91672 0 Loop time of 26.2581 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 = -338.916444179 -338.916723288 -338.916723288 Force two-norm initial, final = 0.386039 1.70045e-05 Force max component initial, final = 0.263101 1.15863e-05 Final line search alpha, max atom move = 1 1.15863e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.762 | 23.762 | 23.762 | 0.0 | 90.50 Neigh | 0.75878 | 0.75878 | 0.75878 | 0.0 | 2.89 Comm | 0.49619 | 0.49619 | 0.49619 | 0.0 | 1.89 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 1.239 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 309615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309615 -338.85946 -338.85946 71.174743 52.004943 -194.96372 356.483 -338.85946 0 309700 -338.86044 -338.86044 0.068797153 -1.3594528 -3.9421619 5.5080061 -338.86044 0 309800 -338.86045 -338.86045 -0.23684956 -2.3253006 0.44057173 1.1741802 -338.86045 0 309900 -338.86045 -338.86045 -0.76711073 -0.52851234 -0.69412041 -1.0786994 -338.86045 0 310000 -338.86045 -338.86045 -0.19741113 -0.27870019 -0.18159489 -0.13193831 -338.86045 0 310100 -338.86045 -338.86045 0.064436196 0.28319623 -0.13782369 0.047936053 -338.86045 0 310200 -338.86045 -338.86045 0.049170448 0.16643135 -0.013252653 -0.0056673549 -338.86045 0 310300 -338.86045 -338.86045 -0.036226105 -0.062033179 0.039626685 -0.086271822 -338.86045 0 310400 -338.86045 -338.86045 -0.0031050131 -0.01891369 0.0096172394 -1.8588697e-05 -338.86045 0 310500 -338.86045 -338.86045 3.5940529e-06 0.00029523181 -0.00034496548 6.0515826e-05 -338.86045 0 310600 -338.86045 -338.86045 3.7865157e-06 -3.1536953e-06 -3.9705407e-05 5.4218649e-05 -338.86045 0 310700 -338.86045 -338.86045 6.5623968e-07 1.2346401e-06 1.418535e-06 -6.8445604e-07 -338.86045 0 310789 -338.86045 -338.86045 1.0720386e-08 -1.504938e-08 1.7607161e-08 2.9603377e-08 -338.86045 0 Loop time of 43.5683 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.859456318 -338.860452034 -338.860452034 Force two-norm initial, final = 0.503042 5.46514e-11 Force max component initial, final = 0.423312 3.51487e-11 Final line search alpha, max atom move = 1 3.51487e-11 Iterations, force evaluations = 1174 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.348 | 40.348 | 40.348 | 0.0 | 92.61 Neigh | 0.75289 | 0.75289 | 0.75289 | 0.0 | 1.73 Comm | 0.58169 | 0.58169 | 0.58169 | 0.0 | 1.34 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.00 Modify | 0.043846 | 0.043846 | 0.043846 | 0.0 | 0.10 Other | | 1.842 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310789 -338.77557 -338.77557 105.11532 -55.88399 -163.9841 535.21405 -338.77557 0 310800 -338.7772 -338.7772 -11.761014 -10.899579 -26.646173 2.262709 -338.7772 0 310900 -338.77768 -338.77768 -4.1853873 -3.2838349 8.5064386 -17.778766 -338.77768 0 311000 -338.77769 -338.77769 -0.039354688 -0.95091383 0.90635736 -0.073507588 -338.77769 0 311100 -338.77769 -338.77769 -0.88585923 -1.5769258 -0.20514319 -0.87550866 -338.77769 0 311200 -338.77769 -338.77769 0.036864343 0.65782569 -0.18617159 -0.36106107 -338.77769 0 311300 -338.77769 -338.77769 -0.20895776 -0.19563343 -0.081510661 -0.34972918 -338.77769 0 311400 -338.77769 -338.77769 -0.1638407 -0.15604525 -0.25656852 -0.078908316 -338.77769 0 311500 -338.77769 -338.77769 -0.0022484356 -0.0015925049 -0.0015139642 -0.0036388377 -338.77769 0 311600 -338.77769 -338.77769 -2.7572233e-05 -2.4810906e-05 -2.4316435e-05 -3.3589358e-05 -338.77769 0 Loop time of 30.5763 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.775565504 -338.777692655 -338.777692655 Force two-norm initial, final = 0.694557 1.89853e-07 Force max component initial, final = 0.635612 4.7108e-08 Final line search alpha, max atom move = 1 4.7108e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.361 | 27.361 | 27.361 | 0.0 | 89.48 Neigh | 0.97056 | 0.97056 | 0.97056 | 0.0 | 3.17 Comm | 0.57483 | 0.57483 | 0.57483 | 0.0 | 1.88 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.13 Other | | 1.631 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311600 -338.67049 -338.67049 131.9938 -153.6104 -132.51728 682.10907 -338.67049 0 311700 -338.67383 -338.67383 1.765502 -0.61620541 16.078497 -10.165785 -338.67383 0 311800 -338.67384 -338.67384 2.2352243 1.5933154 1.7378723 3.3744852 -338.67384 0 311900 -338.67384 -338.67384 -0.58260265 -0.98934942 -0.9827844 0.22432587 -338.67384 0 312000 -338.67384 -338.67384 -0.28332393 -0.26795446 -0.050780075 -0.53123727 -338.67384 0 312100 -338.67384 -338.67384 -0.047965881 0.01725509 -0.023360546 -0.13779219 -338.67384 0 312200 -338.67384 -338.67384 0.0062429104 0.017193806 0.0058683443 -0.0043334187 -338.67384 0 312300 -338.67384 -338.67384 0.0032001154 0.0025635138 0.0012222285 0.0058146038 -338.67384 0 312400 -338.67384 -338.67384 2.2368469e-08 -2.0098571e-08 5.421284e-08 3.2991137e-08 -338.67384 0 Loop time of 30.1823 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.670485027 -338.673839726 -338.673839726 Force two-norm initial, final = 0.878828 1.13516e-10 Force max component initial, final = 0.810183 6.4407e-11 Final line search alpha, max atom move = 1 6.4407e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.421 | 27.421 | 27.421 | 0.0 | 90.85 Neigh | 0.84282 | 0.84282 | 0.84282 | 0.0 | 2.79 Comm | 0.4802 | 0.4802 | 0.4802 | 0.0 | 1.59 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.01 Other | | 1.436 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 312400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312400 -338.55153 -338.55153 153.61477 -229.18147 -100.50253 790.5283 -338.55153 0 312500 -338.55583 -338.55583 -13.611684 -37.170084 8.3858539 -12.050821 -338.55583 0 312600 -338.55588 -338.55588 -1.7264884 -5.0583341 0.07286813 -0.19399935 -338.55588 0 312700 -338.55588 -338.55588 -0.12854147 0.88609251 -1.4742251 0.20250821 -338.55588 0 312800 -338.55588 -338.55588 0.083424642 0.29708033 0.081620278 -0.12842669 -338.55588 0 312900 -338.55588 -338.55588 -0.069682839 0.15863795 0.14562974 -0.51331621 -338.55588 0 313000 -338.55588 -338.55588 -0.03575847 -0.05969931 -0.038310688 -0.0092654135 -338.55588 0 313100 -338.55588 -338.55588 0.0040752816 0.0057083962 0.039679673 -0.033162224 -338.55588 0 313200 -338.55588 -338.55588 -1.3057293e-05 -0.00050986551 0.00058380417 -0.00011311054 -338.55588 0 313300 -338.55588 -338.55588 -3.4243131e-07 -7.6880182e-07 -7.051916e-07 4.4669949e-07 -338.55588 0 313400 -338.55588 -338.55588 -2.0414173e-08 -8.7669931e-08 -1.0793925e-09 2.7506804e-08 -338.55588 0 313497 -338.55588 -338.55588 1.2594332e-08 1.5087655e-08 1.4886361e-08 7.8089791e-09 -338.55588 0 Loop time of 41.6296 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.551533844 -338.555880353 -338.555880353 Force two-norm initial, final = 1.02295 3.34431e-11 Force max component initial, final = 0.93914 1.79323e-11 Final line search alpha, max atom move = 1 1.79323e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.554 | 37.554 | 37.554 | 0.0 | 90.21 Neigh | 1.3506 | 1.3506 | 1.3506 | 0.0 | 3.24 Comm | 0.77252 | 0.77252 | 0.77252 | 0.0 | 1.86 Output | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.00 Modify | 0.023106 | 0.023106 | 0.023106 | 0.0 | 0.06 Other | | 1.928 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 313497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313497 -338.42634 -338.42634 162.80229 -285.40578 -74.315847 848.12849 -338.42634 0 313500 -338.42834 -338.42834 -228.54938 405.86942 -1039.1173 -52.400252 -338.42834 0 313600 -338.43118 -338.43118 2.1617721 2.871753 1.4129002 2.2006631 -338.43118 0 313700 -338.43119 -338.43119 0.79654537 2.2604091 -1.6987394 1.8279665 -338.43119 0 313800 -338.43119 -338.43119 0.080435409 -0.020606682 -0.34862469 0.6105376 -338.43119 0 313900 -338.43119 -338.43119 0.08635655 0.056297934 0.12188819 0.080883529 -338.43119 0 314000 -338.43119 -338.43119 0.037491825 0.0486182 -0.0056906875 0.069547964 -338.43119 0 314100 -338.43119 -338.43119 0.0079021513 0.0026978846 0.016915192 0.0040933774 -338.43119 0 314200 -338.43119 -338.43119 0.010902075 0.064324162 -0.0041177656 -0.027500172 -338.43119 0 314286 -338.43119 -338.43119 0.0091153201 0.0056728018 0.013233325 0.0084398337 -338.43119 0 Loop time of 29.593 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.426336485 -338.431188105 -338.431188105 Force two-norm initial, final = 1.10662 1.99713e-05 Force max component initial, final = 1.0078 1.5728e-05 Final line search alpha, max atom move = 1 1.5728e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.004 | 27.004 | 27.004 | 0.0 | 91.25 Neigh | 0.72451 | 0.72451 | 0.72451 | 0.0 | 2.45 Comm | 0.66232 | 0.66232 | 0.66232 | 0.0 | 2.24 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.01 Other | | 1.199 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 314286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314286 -338.30184 -338.30184 165.38631 -315.29557 -50.685647 862.14014 -338.30184 0 314300 -338.30585 -338.30585 9.1667934 38.910783 -43.560713 32.15031 -338.30585 0 314400 -338.30667 -338.30667 -0.48580174 -8.9154745 0.24763107 7.2104382 -338.30667 0 314500 -338.30669 -338.30669 -0.43445503 -1.2745277 -1.3567365 1.3278992 -338.30669 0 314600 -338.30669 -338.30669 1.5952742 2.7154427 1.8425172 0.22786257 -338.30669 0 314700 -338.30669 -338.30669 0.34798316 1.3503124 0.027670761 -0.33403373 -338.30669 0 314800 -338.30669 -338.30669 -0.025233859 -0.30695975 0.18668999 0.044568176 -338.30669 0 314900 -338.30669 -338.30669 -0.017321983 0.051692655 -0.030482178 -0.073176427 -338.30669 0 314998 -338.30669 -338.30669 0.0033986935 0.01183459 -0.017218384 0.015579874 -338.30669 0 Loop time of 27.4168 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.301835282 -338.306689153 -338.306689153 Force two-norm initial, final = 1.13176 3.1123e-05 Force max component initial, final = 1.02471 2.04692e-05 Final line search alpha, max atom move = 1 2.04692e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.077 | 24.077 | 24.077 | 0.0 | 87.82 Neigh | 1.4496 | 1.4496 | 1.4496 | 0.0 | 5.29 Comm | 0.4605 | 0.4605 | 0.4605 | 0.0 | 1.68 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 1.428 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 314998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314998 -338.18393 -338.18393 157.53819 -322.43918 -34.16231 829.21605 -338.18393 0 315000 -338.18438 -338.18438 159.85123 247.62084 186.96099 44.971849 -338.18438 0 315100 -338.18828 -338.18828 -15.041426 -10.922973 -23.944802 -10.256501 -338.18828 0 315200 -338.18831 -338.18831 -0.31090871 1.7996741 -0.33090774 -2.4014925 -338.18831 0 315300 -338.18831 -338.18831 0.7372221 0.18329643 1.5172111 0.51115883 -338.18831 0 315400 -338.18831 -338.18831 0.29654618 -0.42204094 0.54342113 0.76825834 -338.18831 0 315500 -338.18831 -338.18831 0.20926416 0.15860629 0.3117204 0.1574658 -338.18831 0 315600 -338.18831 -338.18831 -0.019638524 -0.012109452 0.040954788 -0.087760908 -338.18831 0 315700 -338.18831 -338.18831 -0.019428895 -0.022052223 -0.014272802 -0.02196166 -338.18831 0 315800 -338.18831 -338.18831 -0.0040389701 -0.0027571549 -0.00078023522 -0.0085795202 -338.18831 0 315900 -338.18831 -338.18831 -1.0154984e-05 -1.0701266e-05 -1.2407621e-05 -7.3560642e-06 -338.18831 0 315901 -338.18831 -338.18831 9.9514801e-06 5.1821674e-05 3.4841286e-05 -5.6808519e-05 -338.18831 0 Loop time of 33.8254 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.183927144 -338.18831492 -338.18831492 Force two-norm initial, final = 1.09519 1.04082e-07 Force max component initial, final = 0.985836 6.75262e-08 Final line search alpha, max atom move = 1 6.75262e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.276 | 30.276 | 30.276 | 0.0 | 89.51 Neigh | 1.0678 | 1.0678 | 1.0678 | 0.0 | 3.16 Comm | 0.68318 | 0.68318 | 0.68318 | 0.0 | 2.02 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.063396 | 0.063396 | 0.063396 | 0.0 | 0.19 Other | | 1.734 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 315901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315901 -338.07723 -338.07723 142.31858 -309.71142 -22.303824 758.97097 -338.07723 0 316000 -338.0808 -338.0808 1.0796199 -24.401203 -5.7820494 33.422113 -338.0808 0 316100 -338.08084 -338.08084 0.18486274 2.226769 1.907757 -3.5799377 -338.08084 0 316200 -338.08084 -338.08084 0.72146156 1.5340782 1.4903306 -0.86002415 -338.08084 0 316300 -338.08084 -338.08084 0.54336127 -0.16672251 1.2717052 0.5251011 -338.08084 0 316400 -338.08084 -338.08084 0.0042134181 -0.024473974 0.11200319 -0.074888961 -338.08084 0 316500 -338.08084 -338.08084 -0.0019275503 -0.015913946 -0.0065945764 0.016725871 -338.08084 0 316600 -338.08084 -338.08084 0.0041159452 0.0027264063 -0.0053337676 0.014955197 -338.08084 0 316700 -338.08084 -338.08084 7.4871154e-05 -0.0042798351 0.0077079803 -0.0032035318 -338.08084 0 316800 -338.08084 -338.08084 0.00011281764 0.0011938378 -0.0004729329 -0.00038245202 -338.08084 0 316900 -338.08084 -338.08084 -4.2705484e-05 1.1477858e-05 -0.00016513486 2.5540553e-05 -338.08084 0 317000 -338.08084 -338.08084 -7.3795808e-05 -4.3775304e-05 -2.3534458e-05 -0.00015407766 -338.08084 0 317012 -338.08084 -338.08084 3.1035066e-07 0.00021547469 -0.00011143086 -0.00010311277 -338.08084 0 Loop time of 41.4148 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.077232212 -338.08083949 -338.08083949 Force two-norm initial, final = 1.00809 3.15742e-07 Force max component initial, final = 0.902558 2.56361e-07 Final line search alpha, max atom move = 1 2.56361e-07 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.76 | 37.76 | 37.76 | 0.0 | 91.17 Neigh | 1.066 | 1.066 | 1.066 | 0.0 | 2.57 Comm | 0.65403 | 0.65403 | 0.65403 | 0.0 | 1.58 Output | 0.016954 | 0.016954 | 0.016954 | 0.0 | 0.04 Modify | 0.023206 | 0.023206 | 0.023206 | 0.0 | 0.06 Other | | 1.895 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317012 -337.98516 -337.98516 124.54294 -276.3907 -12.898542 662.91806 -337.98516 0 317100 -337.98785 -337.98785 26.214208 7.5702281 41.331187 29.741208 -337.98785 0 317200 -337.98786 -337.98786 1.5212211 1.8949214 2.4957176 0.17302435 -337.98786 0 317300 -337.98786 -337.98786 1.6573526 0.13697232 1.9674605 2.8676249 -337.98786 0 317400 -337.98786 -337.98786 -0.11486612 -0.04178563 -0.10300194 -0.19981079 -337.98786 0 317500 -337.98786 -337.98786 -0.16710139 -0.17300836 -0.083491444 -0.24480438 -337.98786 0 317600 -337.98786 -337.98786 -0.02226205 -0.013964296 0.050534217 -0.10335607 -337.98786 0 317700 -337.98786 -337.98786 -0.083311526 -0.09973721 -0.029514891 -0.12068248 -337.98786 0 317800 -337.98786 -337.98786 -5.1872556e-05 0.00038842069 -0.0016363543 0.0010923159 -337.98786 0 317900 -337.98786 -337.98786 -0.00021465537 0.00058104149 0.00051208695 -0.0017370946 -337.98786 0 318000 -337.98786 -337.98786 0.00019709121 0.00020141779 0.0001102432 0.00027961264 -337.98786 0 318100 -337.98786 -337.98786 -2.1464304e-05 -1.4317528e-05 -1.5602842e-05 -3.447254e-05 -337.98786 0 318200 -337.98786 -337.98786 -4.2474958e-09 -3.1506062e-09 -1.7949679e-08 8.3577976e-09 -337.98786 0 318300 -337.98786 -337.98786 5.3645845e-10 -1.541691e-09 -1.4021225e-09 4.5531888e-09 -337.98786 0 318380 -337.98786 -337.98786 -3.2093146e-09 -4.2195486e-09 -6.8423427e-10 -4.7241608e-09 -337.98786 0 Loop time of 50.4963 on 1 procs for 1368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.985160681 -337.987863903 -337.987863903 Force two-norm initial, final = 0.88258 7.83983e-12 Force max component initial, final = 0.788523 5.61857e-12 Final line search alpha, max atom move = 1 5.61857e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.641 | 46.641 | 46.641 | 0.0 | 92.37 Neigh | 0.64376 | 0.64376 | 0.64376 | 0.0 | 1.27 Comm | 0.87001 | 0.87001 | 0.87001 | 0.0 | 1.72 Output | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.00 Modify | 0.044193 | 0.044193 | 0.044193 | 0.0 | 0.09 Other | | 2.297 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318380 -337.91025 -337.91025 100.23868 -232.1524 -7.5670941 540.43554 -337.91025 0 318400 -337.91185 -337.91185 -8.6130616 0.48148555 9.8341107 -36.154781 -337.91185 0 318500 -337.91204 -337.91204 5.6514802 0.090530478 9.091272 7.7726383 -337.91204 0 318600 -337.91204 -337.91204 0.14553699 -0.0057678781 0.073900387 0.36847846 -337.91204 0 318700 -337.91204 -337.91204 0.066013437 0.073663118 0.13087987 -0.0065026753 -337.91204 0 318800 -337.91204 -337.91204 0.040599169 -0.10940175 0.14997798 0.081221275 -337.91204 0 318900 -337.91204 -337.91204 -0.0027483334 -0.016455984 0.015605327 -0.0073943432 -337.91204 0 319000 -337.91204 -337.91204 0.017094513 -0.0066643578 -0.018442288 0.076390186 -337.91204 0 319100 -337.91204 -337.91204 0.014232747 0.011516644 -0.0073315865 0.038513184 -337.91204 0 319200 -337.91204 -337.91204 1.7839578e-05 -2.0301286e-05 6.3583718e-05 1.0236302e-05 -337.91204 0 319250 -337.91204 -337.91204 1.2657576e-05 -4.9092316e-07 9.2738875e-06 2.9189764e-05 -337.91204 0 Loop time of 32.2335 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.910251566 -337.912042546 -337.912042546 Force two-norm initial, final = 0.722621 3.83289e-08 Force max component initial, final = 0.642971 3.47246e-08 Final line search alpha, max atom move = 1 3.47246e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.79 | 29.79 | 29.79 | 0.0 | 92.42 Neigh | 0.51789 | 0.51789 | 0.51789 | 0.0 | 1.61 Comm | 0.72026 | 0.72026 | 0.72026 | 0.0 | 2.23 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.002223 | 0.002223 | 0.002223 | 0.0 | 0.01 Other | | 1.202 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319250 -337.85424 -337.85424 74.720078 -177.68023 -3.4351088 405.27557 -337.85424 0 319300 -337.8552 -337.8552 20.782337 22.741911 27.996788 11.608313 -337.8552 0 319400 -337.85525 -337.85525 -0.98062786 -2.2045325 0.04076933 -0.77812046 -337.85525 0 319500 -337.85525 -337.85525 0.080354699 0.21735089 0.1824122 -0.158699 -337.85525 0 319600 -337.85525 -337.85525 0.0662879 0.061786538 0.15742314 -0.020345978 -337.85525 0 319700 -337.85525 -337.85525 0.0019153416 0.039377404 0.05117098 -0.084802359 -337.85525 0 319780 -337.85525 -337.85525 0.012180415 0.016264974 0.035578757 -0.015302485 -337.85525 0 Loop time of 20.1562 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.854240568 -337.855246865 -337.855246865 Force two-norm initial, final = 0.543537 6.1984e-05 Force max component initial, final = 0.482252 4.234e-05 Final line search alpha, max atom move = 1 4.234e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.887 | 17.887 | 17.887 | 0.0 | 88.74 Neigh | 0.86162 | 0.86162 | 0.86162 | 0.0 | 4.27 Comm | 0.26309 | 0.26309 | 0.26309 | 0.0 | 1.31 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.01 Other | | 1.143 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319780 -337.81829 -337.81829 48.755724 -113.39421 -1.3919779 261.05336 -337.81829 0 319800 -337.81867 -337.81867 17.262207 24.127259 29.27772 -1.618357 -337.81867 0 319900 -337.81871 -337.81871 0.74003257 1.9780304 -6.01204 6.2541074 -337.81871 0 320000 -337.81871 -337.81871 1.1932274 0.11539843 1.2041388 2.2601451 -337.81871 0 320100 -337.81872 -337.81872 0.33771939 -1.1486592 0.22670637 1.935111 -337.81872 0 320200 -337.81872 -337.81872 -0.069737144 -0.011578665 -0.10693189 -0.090700873 -337.81872 0 320300 -337.81872 -337.81872 -0.038488616 -0.052063185 -0.019910132 -0.043492531 -337.81872 0 320400 -337.81872 -337.81872 -0.021030986 -0.036586491 -0.084510322 0.058003856 -337.81872 0 320500 -337.81872 -337.81872 -0.0012055939 0.00030535455 -0.0012898601 -0.0026322762 -337.81872 0 320600 -337.81872 -337.81872 -4.3992263e-05 -0.00017814635 8.2384045e-05 -3.6214486e-05 -337.81872 0 320700 -337.81872 -337.81872 8.7218487e-07 4.9885608e-07 -2.1957376e-06 4.3134362e-06 -337.81872 0 320800 -337.81872 -337.81872 -2.2232805e-09 1.0046077e-09 -3.1468686e-09 -4.5275805e-09 -337.81872 0 320831 -337.81872 -337.81872 4.5153229e-10 -1.2679225e-09 2.233443e-09 3.8907637e-10 -337.81872 0 Loop time of 38.9385 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.818293584 -337.818715165 -337.818715165 Force two-norm initial, final = 0.349708 4.14663e-12 Force max component initial, final = 0.310678 2.65816e-12 Final line search alpha, max atom move = 1 2.65816e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.702 | 35.702 | 35.702 | 0.0 | 91.69 Neigh | 0.82632 | 0.82632 | 0.82632 | 0.0 | 2.12 Comm | 0.73015 | 0.73015 | 0.73015 | 0.0 | 1.88 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.00 Modify | 0.0026379 | 0.0026379 | 0.0026379 | 0.0 | 0.01 Other | | 1.677 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320831 -337.8031 -337.8031 19.569444 -50.127932 -0.49171575 109.32798 -337.8031 0 320900 -337.80318 -337.80318 1.4808917 -0.45480921 8.211765 -3.3142808 -337.80318 0 321000 -337.80318 -337.80318 -0.59628527 -1.3392989 -0.21468215 -0.23487472 -337.80318 0 321100 -337.80318 -337.80318 0.68904673 1.1741329 0.11255154 0.78045573 -337.80318 0 321200 -337.80318 -337.80318 -0.13521272 -0.16892714 -0.2738597 0.037148675 -337.80318 0 321300 -337.80318 -337.80318 0.011504303 -0.0098129336 0.0047333614 0.03959248 -337.80318 0 321400 -337.80318 -337.80318 -0.0036513905 0.00063738373 -0.020678269 0.0090867142 -337.80318 0 321500 -337.80318 -337.80318 0.00081694682 0.00075489558 0.00064139393 0.0010545509 -337.80318 0 321600 -337.80318 -337.80318 1.9774574e-08 -5.7782357e-07 1.9161679e-07 4.4553051e-07 -337.80318 0 321620 -337.80318 -337.80318 -7.4530614e-08 -1.975987e-06 1.3352736e-06 4.1712155e-07 -337.80318 0 Loop time of 28.8443 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.803097349 -337.803181595 -337.803181595 Force two-norm initial, final = 0.148331 3.10349e-09 Force max component initial, final = 0.130122 2.35198e-09 Final line search alpha, max atom move = 1 2.35198e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.892 | 26.892 | 26.892 | 0.0 | 93.23 Neigh | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.63 Comm | 0.44701 | 0.44701 | 0.44701 | 0.0 | 1.55 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.018328 | 0.018328 | 0.018328 | 0.0 | 0.06 Other | | 1.306 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 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 : 321620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321620 -337.80892 -337.80892 -8.5209619 16.116573 -0.026950856 -41.652508 -337.80892 0 321700 -337.80894 -337.80894 -0.90753672 1.4046022 -3.3693394 -0.75787297 -337.80894 0 321800 -337.80894 -337.80894 -1.1684215 -0.2391704 -1.9259057 -1.3401883 -337.80894 0 321900 -337.80894 -337.80894 -0.17381657 0.43441454 0.11023112 -1.0660954 -337.80894 0 322000 -337.80894 -337.80894 -0.14791457 0.15441659 -0.36628685 -0.23187345 -337.80894 0 322100 -337.80894 -337.80894 -0.029284331 -0.096203423 0.036860333 -0.028509902 -337.80894 0 322200 -337.80894 -337.80894 -0.11329924 -0.20056315 -0.035591746 -0.10374283 -337.80894 0 322300 -337.80894 -337.80894 -0.026029905 -0.013283647 -0.044340772 -0.020465297 -337.80894 0 322400 -337.80894 -337.80894 -0.0027554015 -0.0020669967 -0.013290248 0.00709104 -337.80894 0 322500 -337.80894 -337.80894 -0.00083939955 -0.001805902 -0.0011224215 0.00041012487 -337.80894 0 322555 -337.80894 -337.80894 0.00091389036 -0.0058932336 -0.0010305662 0.0096654709 -337.80894 0 Loop time of 33.9847 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.808915777 -337.808936807 -337.808936807 Force two-norm initial, final = 0.0565483 1.37144e-05 Force max component initial, final = 0.0495766 1.15043e-05 Final line search alpha, max atom move = 1 1.15043e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.879 | 31.879 | 31.879 | 0.0 | 93.80 Neigh | 0.092529 | 0.092529 | 0.092529 | 0.0 | 0.27 Comm | 0.38795 | 0.38795 | 0.38795 | 0.0 | 1.14 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.022737 | 0.022737 | 0.022737 | 0.0 | 0.07 Other | | 1.602 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 322555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322555 -337.83566 -337.83566 -36.394312 80.382197 0.42467381 -189.98981 -337.83566 0 322600 -337.83588 -337.83588 -8.9736179 -1.5799802 -11.935539 -13.405335 -337.83588 0 322700 -337.83589 -337.83589 -0.10587317 1.0571971 1.9514154 -3.326232 -337.83589 0 322800 -337.83589 -337.83589 0.87030817 2.0447921 0.22808727 0.33804511 -337.83589 0 322900 -337.83589 -337.83589 -0.13075464 -0.13184938 0.12221535 -0.38262989 -337.83589 0 323000 -337.83589 -337.83589 -0.080085061 -0.1671058 -0.057063589 -0.016085791 -337.83589 0 323100 -337.83589 -337.83589 0.027985327 0.01412624 0.033562606 0.036267135 -337.83589 0 323200 -337.83589 -337.83589 -0.010433104 -0.032111265 0.00033244008 0.00047951248 -337.83589 0 323300 -337.83589 -337.83589 -0.00087322927 -0.00095083537 -0.00027614162 -0.0013927108 -337.83589 0 323301 -337.83589 -337.83589 0.001137671 0.00012315905 0.0016113298 0.0016785241 -337.83589 0 Loop time of 27.5131 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.835657801 -337.835889768 -337.835889768 Force two-norm initial, final = 0.253656 3.43434e-06 Force max component initial, final = 0.22613 1.99788e-06 Final line search alpha, max atom move = 1 1.99788e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.27 | 25.27 | 25.27 | 0.0 | 91.85 Neigh | 0.40919 | 0.40919 | 0.40919 | 0.0 | 1.49 Comm | 0.72673 | 0.72673 | 0.72673 | 0.0 | 2.64 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 1.105 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 323301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323301 -337.88282 -337.88282 -61.672404 143.94182 2.8355557 -331.79459 -337.88282 0 323400 -337.8835 -337.8835 0.40262909 -5.1852646 10.159634 -3.766482 -337.8835 0 323500 -337.88351 -337.88351 -0.19532948 -1.3337069 1.2780108 -0.53029241 -337.88351 0 323600 -337.88351 -337.88351 0.11045522 -0.83800351 1.0393598 0.1300094 -337.88351 0 323700 -337.88351 -337.88351 -0.36074852 -0.10707749 -0.36147597 -0.61369209 -337.88351 0 323800 -337.88351 -337.88351 0.13976588 0.16390108 0.13144126 0.1239553 -337.88351 0 323900 -337.88351 -337.88351 0.076141348 0.054620295 0.1126577 0.061146046 -337.88351 0 324000 -337.88351 -337.88351 -0.08857001 -0.092242695 -0.104021 -0.069446331 -337.88351 0 324100 -337.88351 -337.88351 -0.0033574716 0.0019262282 -0.0085401312 -0.0034585118 -337.88351 0 324200 -337.88351 -337.88351 -0.00017561316 0.00012245955 -0.00017357778 -0.00047572124 -337.88351 0 324300 -337.88351 -337.88351 -9.4817877e-06 -2.6724015e-05 1.8033943e-05 -1.9755291e-05 -337.88351 0 324400 -337.88351 -337.88351 3.913347e-07 -1.130529e-07 7.9110241e-07 4.9595459e-07 -337.88351 0 324499 -337.88351 -337.88351 -2.8300436e-08 -3.6453863e-08 -1.9638879e-08 -2.8808565e-08 -337.88351 0 Loop time of 44.3882 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.882816127 -337.88351258 -337.88351258 Force two-norm initial, final = 0.444234 6.23315e-11 Force max component initial, final = 0.394884 4.33763e-11 Final line search alpha, max atom move = 1 4.33763e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.985 | 40.985 | 40.985 | 0.0 | 92.33 Neigh | 0.7594 | 0.7594 | 0.7594 | 0.0 | 1.71 Comm | 0.73512 | 0.73512 | 0.73512 | 0.0 | 1.66 Output | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.00 Modify | 0.002991 | 0.002991 | 0.002991 | 0.0 | 0.01 Other | | 1.905 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 324499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324499 -337.94944 -337.94944 -84.963318 201.93916 5.9667096 -462.79582 -337.94944 0 324500 -337.94956 -337.94956 56.107637 77.008876 25.546272 65.767765 -337.94956 0 324600 -337.9508 -337.9508 5.5391222 13.608535 13.968732 -10.959901 -337.9508 0 324700 -337.95081 -337.95081 -0.30448466 0.00056889157 -0.55854092 -0.35548197 -337.95081 0 324800 -337.95081 -337.95081 0.26029779 0.35462569 0.51425503 -0.087987344 -337.95081 0 324900 -337.95081 -337.95081 0.15530708 0.61131978 0.23100732 -0.37640587 -337.95081 0 325000 -337.95081 -337.95081 0.017921904 -0.0038709184 0.016354521 0.04128211 -337.95081 0 325057 -337.95081 -337.95081 -0.0032722738 -0.013041291 -0.0044977684 0.0077222377 -337.95081 0 Loop time of 21.0623 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.949442908 -337.950813079 -337.950813079 Force two-norm initial, final = 0.620164 2.18741e-05 Force max component initial, final = 0.550732 1.55147e-05 Final line search alpha, max atom move = 1 1.55147e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.957 | 18.957 | 18.957 | 0.0 | 90.00 Neigh | 0.73632 | 0.73632 | 0.73632 | 0.0 | 3.50 Comm | 0.34318 | 0.34318 | 0.34318 | 0.0 | 1.63 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.10 Other | | 1.004 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325057 -338.03404 -338.03404 -108.62998 246.04341 9.9033684 -581.83672 -338.03404 0 325100 -338.03609 -338.03609 -23.298081 18.673321 -27.327374 -61.24019 -338.03609 0 325200 -338.03623 -338.03623 -9.1871077 -2.8356342 -12.558035 -12.167654 -338.03623 0 325300 -338.03623 -338.03623 0.13513688 0.35001587 0.37726969 -0.3218749 -338.03623 0 325400 -338.03623 -338.03623 0.14555516 0.14330926 0.78960278 -0.49624656 -338.03623 0 325500 -338.03623 -338.03623 0.23459301 0.35297737 0.16577197 0.18502969 -338.03623 0 325600 -338.03623 -338.03623 -0.10235809 -0.008516599 -0.093047246 -0.20551043 -338.03623 0 325652 -338.03623 -338.03623 -0.0012599242 0.010211243 0.025255011 -0.039246026 -338.03623 0 Loop time of 22.5323 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.034035054 -338.036230837 -338.036230837 Force two-norm initial, final = 0.776066 6.82362e-05 Force max component initial, final = 0.692284 4.6701e-05 Final line search alpha, max atom move = 1 4.6701e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.315 | 20.315 | 20.315 | 0.0 | 90.16 Neigh | 0.78237 | 0.78237 | 0.78237 | 0.0 | 3.47 Comm | 0.43451 | 0.43451 | 0.43451 | 0.0 | 1.93 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.10 Other | | 0.9777 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 325652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325652 -338.13444 -338.13444 -126.92164 281.44145 17.441949 -679.64832 -338.13444 0 325700 -338.13729 -338.13729 49.886028 10.519692 95.144503 43.993889 -338.13729 0 325800 -338.1375 -338.1375 3.6049168 8.3633217 9.9050211 -7.4535924 -338.1375 0 325900 -338.1375 -338.1375 0.0661803 -1.4713306 0.098888669 1.5709829 -338.1375 0 326000 -338.13751 -338.13751 0.34395542 1.2422164 0.78005629 -0.99040648 -338.13751 0 326100 -338.13751 -338.13751 -0.49983583 -0.74847127 -0.49435753 -0.25667868 -338.13751 0 326200 -338.13751 -338.13751 -0.038016814 0.19605936 -0.053704284 -0.25640552 -338.13751 0 326300 -338.13751 -338.13751 -0.13431173 0.11726721 -0.42149752 -0.098704862 -338.13751 0 326400 -338.13751 -338.13751 0.00025936007 -0.0031889167 0.00043178193 0.003535215 -338.13751 0 326500 -338.13751 -338.13751 -0.00081561813 -0.00061658388 -0.00083834501 -0.0009919255 -338.13751 0 326600 -338.13751 -338.13751 3.5886247e-07 1.9115399e-07 5.5527295e-07 3.3016046e-07 -338.13751 0 326695 -338.13751 -338.13751 -2.2365331e-07 -1.3393129e-07 -3.4368617e-07 -1.9334249e-07 -338.13751 0 Loop time of 38.6481 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.134440744 -338.137505553 -338.137505553 Force two-norm initial, final = 0.904168 4.99034e-10 Force max component initial, final = 0.808502 4.08784e-10 Final line search alpha, max atom move = 1 4.08784e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.373 | 35.373 | 35.373 | 0.0 | 91.53 Neigh | 1.0082 | 1.0082 | 1.0082 | 0.0 | 2.61 Comm | 0.69468 | 0.69468 | 0.69468 | 0.0 | 1.80 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.023073 | 0.023073 | 0.023073 | 0.0 | 0.06 Other | | 1.549 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 83 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 : 326695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326695 -338.24761 -338.24761 -142.735 300.0383 27.794064 -756.03738 -338.24761 0 326700 -338.25011 -338.25011 -45.193228 97.899079 -137.66475 -95.814011 -338.25011 0 326800 -338.25142 -338.25142 10.604784 26.36426 4.6044756 0.84561761 -338.25142 0 326900 -338.25148 -338.25148 2.7621611 5.2789228 2.1151945 0.8923662 -338.25148 0 327000 -338.25148 -338.25148 -0.144805 1.5833963 -1.781304 -0.23650731 -338.25148 0 327100 -338.25148 -338.25148 0.21971238 0.20412129 -0.94022423 1.3952401 -338.25148 0 327200 -338.25148 -338.25148 0.13123239 0.25227257 0.2334521 -0.092027508 -338.25148 0 327300 -338.25148 -338.25148 -0.00061494254 -0.0073119578 0.0064094243 -0.00094229408 -338.25148 0 327400 -338.25148 -338.25148 -0.00015585319 -0.00013574067 -0.00014479432 -0.00018702459 -338.25148 0 327500 -338.25148 -338.25148 4.2027234e-09 6.5121243e-07 -4.4423554e-07 -1.9436871e-07 -338.25148 0 327600 -338.25148 -338.25148 -4.6167787e-08 -3.7190619e-08 -6.7966193e-08 -3.334655e-08 -338.25148 0 327700 -338.25148 -338.25148 -9.6153992e-09 -9.6110911e-09 -7.4519182e-09 -1.1783188e-08 -338.25148 0 327761 -338.25148 -338.25148 -1.5778956e-09 -2.2291564e-09 -2.4733426e-09 -3.1187922e-11 -338.25148 0 Loop time of 39.7672 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.247606642 -338.251477884 -338.251477884 Force two-norm initial, final = 1.00045 4.60896e-12 Force max component initial, final = 0.899168 2.94108e-12 Final line search alpha, max atom move = 1 2.94108e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.369 | 36.369 | 36.369 | 0.0 | 91.45 Neigh | 0.97978 | 0.97978 | 0.97978 | 0.0 | 2.46 Comm | 0.65918 | 0.65918 | 0.65918 | 0.0 | 1.66 Output | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.00 Modify | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 0.01 Other | | 1.756 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327761 -338.3695 -338.3695 -150.28831 303.25738 42.528818 -796.65112 -338.3695 0 327800 -338.37351 -338.37351 -12.063296 -0.5313207 -59.637556 23.978989 -338.37351 0 327900 -338.37391 -338.37391 17.48553 -6.2711738 18.154511 40.573253 -338.37391 0 328000 -338.37394 -338.37394 1.3947668 3.1841071 2.87826 -1.8780666 -338.37394 0 328100 -338.37394 -338.37394 -3.0792567 -5.4565779 -3.4939331 -0.28725913 -338.37394 0 328200 -338.37394 -338.37394 -0.71583809 -1.5742051 -0.051846751 -0.52146243 -338.37394 0 328300 -338.37394 -338.37394 0.65993934 0.6858973 0.45761008 0.83631063 -338.37394 0 328400 -338.37394 -338.37394 -0.011281302 -0.16445578 0.052832637 0.077779236 -338.37394 0 328500 -338.37394 -338.37394 0.016604886 0.021972114 0.012402804 0.015439741 -338.37394 0 328600 -338.37394 -338.37394 -0.0022383527 -0.0014967362 -0.002298584 -0.002919738 -338.37394 0 328700 -338.37394 -338.37394 9.9350206e-05 0.00013121217 9.7037493e-05 6.9800952e-05 -338.37394 0 328772 -338.37394 -338.37394 -4.5051053e-06 -2.8973693e-06 -1.7398264e-05 6.7803178e-06 -338.37394 0 Loop time of 38.7852 on 1 procs for 1011 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 = -338.369498014 -338.37393882 -338.37393882 Force two-norm initial, final = 1.05003 3.78628e-08 Force max component initial, final = 0.947232 2.0683e-08 Final line search alpha, max atom move = 1 2.0683e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.597 | 34.597 | 34.597 | 0.0 | 89.20 Neigh | 1.6888 | 1.6888 | 1.6888 | 0.0 | 4.35 Comm | 0.77548 | 0.77548 | 0.77548 | 0.0 | 2.00 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.06 Other | | 1.701 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328772 -338.4948 -338.4948 -154.62231 284.01789 59.772399 -807.65721 -338.4948 0 328800 -338.49876 -338.49876 47.18637 4.4568838 93.919303 43.182924 -338.49876 0 328900 -338.49945 -338.49945 -18.744699 -4.2628373 -41.588478 -10.382782 -338.49945 0 329000 -338.49947 -338.49947 -2.5562851 -3.4658317 -1.2676297 -2.935394 -338.49947 0 329100 -338.49947 -338.49947 -0.96216106 -0.69782084 -0.3744105 -1.8142519 -338.49947 0 329200 -338.49947 -338.49947 -0.051541999 -0.07769732 -0.083660848 0.00673217 -338.49947 0 329300 -338.49947 -338.49947 -0.10312842 -0.013519249 -0.13552895 -0.16033706 -338.49947 0 329400 -338.49947 -338.49947 0.021955804 0.0080229279 0.023711157 0.034133327 -338.49947 0 329500 -338.49947 -338.49947 -0.013199448 -0.0081695811 -0.021590489 -0.0098382751 -338.49947 0 329600 -338.49947 -338.49947 0.0038049343 -0.0014773976 0.006935522 0.0059566786 -338.49947 0 329700 -338.49947 -338.49947 0.0013699058 0.0020925668 0.0012743677 0.00074278276 -338.49947 0 329800 -338.49947 -338.49947 0.00052535144 0.00027322868 0.00093546691 0.00036735873 -338.49947 0 329900 -338.49947 -338.49947 -6.5637824e-08 -4.6118276e-07 1.2227666e-06 -9.5849728e-07 -338.49947 0 329983 -338.49947 -338.49947 -1.6072878e-08 7.5602528e-08 -8.8470031e-08 -3.5351131e-08 -338.49947 0 Loop time of 44.9285 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.494799801 -338.499466276 -338.499466276 Force two-norm initial, final = 1.05657 1.48013e-10 Force max component initial, final = 0.960069 1.05144e-10 Final line search alpha, max atom move = 1 1.05144e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.985 | 40.985 | 40.985 | 0.0 | 91.22 Neigh | 1.0164 | 1.0164 | 1.0164 | 0.0 | 2.26 Comm | 0.93979 | 0.93979 | 0.93979 | 0.0 | 2.09 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.01 Other | | 1.984 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 329983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329983 -338.61715 -338.61715 -149.47161 242.83703 82.404737 -773.65658 -338.61715 0 330000 -338.62065 -338.62065 51.338824 69.757585 169.2203 -84.961411 -338.62065 0 330100 -338.62154 -338.62154 2.2191163 -4.5457738 23.934203 -12.731081 -338.62154 0 330200 -338.62156 -338.62156 0.091941001 0.046852821 -1.4648738 1.693844 -338.62156 0 330300 -338.62156 -338.62156 -2.3529732 -1.9826667 -2.7460066 -2.3302463 -338.62156 0 330400 -338.62156 -338.62156 -0.44100916 -0.51047335 -0.58368417 -0.22886996 -338.62156 0 330500 -338.62157 -338.62157 -0.18292305 -0.34195146 -0.26887083 0.062053157 -338.62157 0 330600 -338.62157 -338.62157 0.084727987 0.047986856 0.10728751 0.098909594 -338.62157 0 330700 -338.62157 -338.62157 0.014850149 0.0058060877 -0.1006002 0.13934456 -338.62157 0 330800 -338.62157 -338.62157 0.0099667029 0.012812214 0.0077947084 0.0092931862 -338.62157 0 330900 -338.62157 -338.62157 5.3462789e-06 9.1670186e-05 3.0219608e-05 -0.00010585096 -338.62157 0 331000 -338.62157 -338.62157 -5.8378216e-06 -3.9153817e-06 -5.4495229e-06 -8.1485603e-06 -338.62157 0 331100 -338.62157 -338.62157 -4.8208293e-08 -3.0492519e-07 -1.3668536e-07 2.9698567e-07 -338.62157 0 331200 -338.62157 -338.62157 -2.3236746e-09 -9.3988506e-09 -2.7935298e-09 5.2213566e-09 -338.62157 0 331242 -338.62157 -338.62157 6.7988437e-09 8.7500302e-09 -1.0086556e-08 2.1733057e-08 -338.62157 0 Loop time of 46.741 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.617153126 -338.621565075 -338.621565075 Force two-norm initial, final = 1.00454 3.10701e-11 Force max component initial, final = 0.919414 2.58335e-11 Final line search alpha, max atom move = 1 2.58335e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.736 | 42.736 | 42.736 | 0.0 | 91.43 Neigh | 1.1071 | 1.1071 | 1.1071 | 0.0 | 2.37 Comm | 0.74086 | 0.74086 | 0.74086 | 0.0 | 1.59 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.00 Modify | 0.0031617 | 0.0031617 | 0.0031617 | 0.0 | 0.01 Other | | 2.153 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 331242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331242 -338.72928 -338.72928 -135.53618 180.48434 110.49416 -697.58703 -338.72928 0 331300 -338.73284 -338.73284 -14.503247 -15.606618 -10.6269 -17.276222 -338.73284 0 331400 -338.73296 -338.73296 -0.6350629 -1.1702599 0.69557327 -1.4305021 -338.73296 0 331500 -338.73296 -338.73296 0.42192537 0.014215881 -0.068542293 1.3201025 -338.73296 0 331600 -338.73296 -338.73296 -0.33619314 -0.62601938 -0.079781413 -0.30277863 -338.73296 0 331700 -338.73296 -338.73296 0.20924729 0.14459557 0.61662787 -0.13348159 -338.73296 0 331800 -338.73296 -338.73296 0.055204561 0.15170238 0.01932315 -0.0054118512 -338.73296 0 331900 -338.73296 -338.73296 0.23240457 0.46289121 0.14956097 0.084761521 -338.73296 0 332000 -338.73296 -338.73296 -0.03588671 -0.058370246 -0.018817261 -0.030472625 -338.73296 0 332100 -338.73296 -338.73296 0.0055681538 0.0091450202 -0.0064080548 0.013967496 -338.73296 0 332200 -338.73296 -338.73296 -3.6817598e-05 -0.00035790942 0.00058981947 -0.00034236284 -338.73296 0 332300 -338.73296 -338.73296 -2.8226246e-05 -1.8662172e-05 -3.5415426e-05 -3.0601142e-05 -338.73296 0 332400 -338.73296 -338.73296 5.717248e-08 4.4614121e-08 4.7994226e-08 7.8909092e-08 -338.73296 0 332412 -338.73296 -338.73296 5.5957042e-09 -2.8553757e-08 2.5668615e-08 1.9672255e-08 -338.73296 0 Loop time of 43.2037 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.729283212 -338.732961655 -338.732961655 Force two-norm initial, final = 0.899412 7.53126e-11 Force max component initial, final = 0.828813 3.3911e-11 Final line search alpha, max atom move = 1 3.3911e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 91.90 Neigh | 0.75353 | 0.75353 | 0.75353 | 0.0 | 1.74 Comm | 0.68648 | 0.68648 | 0.68648 | 0.0 | 1.59 Output | 0.041386 | 0.041386 | 0.041386 | 0.0 | 0.10 Modify | 0.043855 | 0.043855 | 0.043855 | 0.0 | 0.10 Other | | 1.973 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332412 -338.82373 -338.82373 -113.21673 97.801658 142.19476 -579.6466 -338.82373 0 332500 -338.82628 -338.82628 16.375269 18.139515 -5.5894683 36.57576 -338.82628 0 332600 -338.82632 -338.82632 2.8263379 4.5845052 -3.0508707 6.9453791 -338.82632 0 332700 -338.82632 -338.82632 -0.59616898 -0.30596182 -1.1912626 -0.29128253 -338.82632 0 332800 -338.82632 -338.82632 -0.067354298 -0.02728343 -0.06746903 -0.10731043 -338.82632 0 332900 -338.82632 -338.82632 -0.030602367 -0.0082276337 -0.019750338 -0.063829129 -338.82632 0 333000 -338.82632 -338.82632 -0.0053287191 0.002193128 -0.010109687 -0.0080695987 -338.82632 0 333100 -338.82632 -338.82632 -0.005555087 -0.0026121987 -0.01356512 -0.00048794273 -338.82632 0 333200 -338.82632 -338.82632 1.2422233e-05 4.3200044e-05 4.0610605e-05 -4.654395e-05 -338.82632 0 333300 -338.82632 -338.82632 3.4065523e-08 9.7860536e-09 6.8452287e-08 2.3958227e-08 -338.82632 0 333320 -338.82632 -338.82632 7.8176894e-08 2.4305786e-08 1.618673e-07 4.8357601e-08 -338.82632 0 Loop time of 34.0873 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.823725823 -338.826323004 -338.826323004 Force two-norm initial, final = 0.746651 2.54707e-10 Force max component initial, final = 0.688542 1.9223e-10 Final line search alpha, max atom move = 1 1.9223e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.884 | 30.884 | 30.884 | 0.0 | 90.60 Neigh | 1.0397 | 1.0397 | 1.0397 | 0.0 | 3.05 Comm | 0.56469 | 0.56469 | 0.56469 | 0.0 | 1.66 Output | 0.037166 | 0.037166 | 0.037166 | 0.0 | 0.11 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.01 Other | | 1.559 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 333320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333320 -338.89392 -338.89392 -82.602571 0.6753027 174.95443 -423.43745 -338.89392 0 333400 -338.89528 -338.89528 -0.53389821 -2.7863889 -25.039261 26.223955 -338.89528 0 333500 -338.89535 -338.89535 5.0379478 2.2484119 -3.1517004 16.017132 -338.89535 0 333600 -338.89535 -338.89535 3.4155188 3.7137382 -0.80607128 7.3388896 -338.89535 0 333700 -338.89536 -338.89536 -0.52241214 -0.51887566 -0.7277366 -0.32062415 -338.89536 0 333800 -338.89536 -338.89536 0.0092392494 0.13097567 -0.078626917 -0.024631005 -338.89536 0 333900 -338.89536 -338.89536 -0.013151678 -0.011098015 -0.015305367 -0.013051653 -338.89536 0 334000 -338.89536 -338.89536 -0.0070040315 -0.0011277906 -0.0072467671 -0.012637537 -338.89536 0 334100 -338.89536 -338.89536 0.0011557332 0.0020166965 0.0069770203 -0.0055265173 -338.89536 0 334200 -338.89536 -338.89536 0.0003431099 0.00061771218 0.00015923624 0.00025238129 -338.89536 0 334300 -338.89536 -338.89536 5.5208047e-06 -2.4865962e-06 9.9434862e-06 9.1055241e-06 -338.89536 0 334363 -338.89536 -338.89536 1.9430377e-06 -2.1667401e-06 1.1060905e-06 6.8897627e-06 -338.89536 0 Loop time of 40.3035 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.893918411 -338.895355647 -338.895355647 Force two-norm initial, final = 0.564719 8.78872e-09 Force max component initial, final = 0.5029 8.18396e-09 Final line search alpha, max atom move = 1 8.18396e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.312 | 35.312 | 35.312 | 0.0 | 87.62 Neigh | 2.3074 | 2.3074 | 2.3074 | 0.0 | 5.72 Comm | 1.0073 | 1.0073 | 1.0073 | 0.0 | 2.50 Output | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.05 Modify | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.11 Other | | 1.612 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 221 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334363 -338.93547 -338.93547 -49.822615 -106.01759 207.04296 -250.49321 -338.93547 0 334400 -338.93598 -338.93598 -0.26334527 -4.6227665 16.672496 -12.839765 -338.93598 0 334500 -338.93601 -338.93601 -0.55645012 -0.014579774 -0.27433037 -1.3804402 -338.93601 0 334600 -338.93601 -338.93601 -0.25924531 -0.23449619 -0.61840946 0.075169702 -338.93601 0 334700 -338.93601 -338.93601 -0.015944066 -0.012021537 -0.019854252 -0.015956409 -338.93601 0 334800 -338.93601 -338.93601 1.847803e-05 0.00016226526 -0.00011881335 1.1982176e-05 -338.93601 0 334830 -338.93601 -338.93601 9.1228905e-06 9.4745387e-06 1.1104503e-05 6.7896299e-06 -338.93601 0 Loop time of 17.4916 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.935473964 -338.936008887 -338.936008887 Force two-norm initial, final = 0.415854 1.931e-08 Force max component initial, final = 0.297464 1.31834e-08 Final line search alpha, max atom move = 1 1.31834e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.929 | 15.929 | 15.929 | 0.0 | 91.07 Neigh | 0.45711 | 0.45711 | 0.45711 | 0.0 | 2.61 Comm | 0.28939 | 0.28939 | 0.28939 | 0.0 | 1.65 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.10 Other | | 0.7981 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334830 -338.94725 -338.94725 -14.731125 -206.95145 230.71483 -67.956756 -338.94725 0 334900 -338.94736 -338.94736 -0.33544357 0.34842503 -0.73361695 -0.62113878 -338.94736 0 335000 -338.94736 -338.94736 0.59637072 -0.46362894 1.5260749 0.72666626 -338.94736 0 335100 -338.94736 -338.94736 -0.042746469 0.21514687 -0.43902224 0.095635959 -338.94736 0 335200 -338.94736 -338.94736 -0.13406298 -0.30224282 -0.05635743 -0.043588677 -338.94736 0 335300 -338.94736 -338.94736 -0.14987669 -0.083107763 -0.11242088 -0.25410143 -338.94736 0 335400 -338.94736 -338.94736 -0.12009888 -0.047208491 -0.055148779 -0.25793937 -338.94736 0 335500 -338.94736 -338.94736 -0.095351222 -0.029807433 -0.012813743 -0.24343249 -338.94736 0 335600 -338.94736 -338.94736 0.001315291 0.0012495369 0.0041077842 -0.001411448 -338.94736 0 335700 -338.94736 -338.94736 -0.0013985314 -0.00060915682 -0.0045052755 0.00091883795 -338.94736 0 335719 -338.94736 -338.94736 0.0001299875 0.00018078025 0.00034095179 -0.00013176953 -338.94736 0 Loop time of 32.4057 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.947248808 -338.947361045 -338.947361045 Force two-norm initial, final = 0.377955 1.50336e-06 Force max component initial, final = 0.273958 4.04752e-07 Final line search alpha, max atom move = 1 4.04752e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.928 | 29.928 | 29.928 | 0.0 | 92.35 Neigh | 0.34652 | 0.34652 | 0.34652 | 0.0 | 1.07 Comm | 0.65767 | 0.65767 | 0.65767 | 0.0 | 2.03 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.06 Other | | 1.455 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 335719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335719 -338.93168 -338.93168 19.746562 -291.01975 247.7815 102.47794 -338.93168 0 335800 -338.93187 -338.93187 -1.2605843 1.2258421 0.13274751 -5.1403424 -338.93187 0 335900 -338.93187 -338.93187 0.09618727 0.69010534 -0.089215305 -0.31232823 -338.93187 0 336000 -338.93187 -338.93187 0.54587609 0.19807178 0.92287625 0.51668024 -338.93187 0 336100 -338.93187 -338.93187 0.097170547 0.17563757 -9.3583747e-05 0.11596766 -338.93187 0 336200 -338.93187 -338.93187 0.0063225415 0.0027484033 0.0075288199 0.0086904015 -338.93187 0 336300 -338.93187 -338.93187 7.3273772e-05 5.5451144e-05 0.00058562651 -0.00042125634 -338.93187 0 336400 -338.93187 -338.93187 1.5246179e-05 1.8370341e-05 3.5278034e-05 -7.909837e-06 -338.93187 0 336485 -338.93187 -338.93187 1.1233934e-08 1.036069e-08 1.8831501e-08 4.5096114e-09 -338.93187 0 Loop time of 27.9841 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.93168424 -338.931867386 -338.931867386 Force two-norm initial, final = 0.471498 4.75354e-11 Force max component initial, final = 0.345564 2.23559e-11 Final line search alpha, max atom move = 1 2.23559e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.92 | 25.92 | 25.92 | 0.0 | 92.62 Neigh | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.73 Comm | 0.62912 | 0.62912 | 0.62912 | 0.0 | 2.25 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.08 Other | | 1.209 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336485 -338.89413 -338.89413 47.790962 -348.82249 252.8723 239.32308 -338.89413 0 336500 -338.89461 -338.89461 7.3005659 7.2741374 2.639642 11.987918 -338.89461 0 336600 -338.89468 -338.89468 6.7378625 11.002249 5.5879876 3.6233506 -338.89468 0 336700 -338.89468 -338.89468 0.77526644 1.1748529 0.81825409 0.33269231 -338.89468 0 336800 -338.89468 -338.89468 0.083912652 0.35445058 -0.53002851 0.42731589 -338.89468 0 336900 -338.89468 -338.89468 -0.027302043 -0.11214785 -0.08115756 0.11139928 -338.89468 0 337000 -338.89468 -338.89468 -0.0097142742 -0.0031574056 -0.049326611 0.023341194 -338.89468 0 337100 -338.89468 -338.89468 0.023253157 -0.0012560506 0.03092927 0.040086252 -338.89468 0 337200 -338.89468 -338.89468 -0.0061331577 -0.0060809319 -0.0061311954 -0.0061873458 -338.89468 0 337300 -338.89468 -338.89468 -1.040218e-05 3.4820581e-05 -5.0778151e-06 -6.0949306e-05 -338.89468 0 337400 -338.89468 -338.89468 -1.1816663e-07 9.8581704e-07 1.5215965e-06 -2.8619134e-06 -338.89468 0 337500 -338.89468 -338.89468 -1.8228827e-08 -9.5796303e-09 -2.5775003e-08 -1.9331847e-08 -338.89468 0 337557 -338.89468 -338.89468 2.4048728e-09 6.0782253e-09 -8.5198955e-09 9.6562886e-09 -338.89468 0 Loop time of 39.3087 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.894130621 -338.894683594 -338.894683594 Force two-norm initial, final = 0.591445 2.87028e-11 Force max component initial, final = 0.414212 1.14655e-11 Final line search alpha, max atom move = 1 1.14655e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.516 | 36.516 | 36.516 | 0.0 | 92.90 Neigh | 0.50132 | 0.50132 | 0.50132 | 0.0 | 1.28 Comm | 0.63713 | 0.63713 | 0.63713 | 0.0 | 1.62 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 0.01 Other | | 1.651 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337557 -338.84339 -338.84339 62.813599 -9.0033521 -121.99727 319.44142 -338.84339 0 337600 -338.84412 -338.84412 -1.0349556 3.1187488 -0.219739 -6.0038766 -338.84412 0 337700 -338.84416 -338.84416 0.099925235 4.3116115 -2.1612831 -1.8505527 -338.84416 0 337800 -338.84416 -338.84416 -0.50272054 -0.28875102 -0.66309138 -0.55631922 -338.84416 0 337900 -338.84416 -338.84416 -0.053298627 -0.082524083 -0.13459264 0.057220846 -338.84416 0 338000 -338.84416 -338.84416 -0.044294283 -0.083135576 -0.0090356091 -0.040711664 -338.84416 0 338100 -338.84416 -338.84416 -0.012818849 -0.01385215 -0.017102161 -0.0075022354 -338.84416 0 338200 -338.84416 -338.84416 0.027726873 0.016263343 0.028065257 0.03885202 -338.84416 0 338280 -338.84416 -338.84416 0.0071355354 -0.048049302 0.063280225 0.0061756833 -338.84416 0 Loop time of 26.5557 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.843385607 -338.844164669 -338.844164669 Force two-norm initial, final = 0.421801 9.97691e-05 Force max component initial, final = 0.379348 7.51627e-05 Final line search alpha, max atom move = 1 7.51627e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.448 | 24.448 | 24.448 | 0.0 | 92.06 Neigh | 0.38442 | 0.38442 | 0.38442 | 0.0 | 1.45 Comm | 0.51989 | 0.51989 | 0.51989 | 0.0 | 1.96 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.01 Other | | 1.201 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338280 -338.78287 -338.78287 75.790999 -377.7515 215.54374 389.58076 -338.78287 0 338300 -338.78397 -338.78397 -0.90505783 -12.486308 11.58577 -1.814635 -338.78397 0 338400 -338.7841 -338.7841 -1.0427165 -6.0832719 0.53583957 2.4192827 -338.7841 0 338500 -338.7841 -338.7841 0.35040062 1.8075887 0.27333176 -1.0297186 -338.7841 0 338600 -338.7841 -338.7841 0.39166802 -0.38935755 1.1952854 0.36907622 -338.7841 0 338700 -338.7841 -338.7841 -0.015920701 0.070715906 -0.0060025529 -0.11247546 -338.7841 0 338797 -338.7841 -338.7841 0.0019653194 0.017226018 -0.0087144861 -0.0026155734 -338.7841 0 Loop time of 19.2867 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.782873266 -338.784096998 -338.784096998 Force two-norm initial, final = 0.706948 2.93285e-05 Force max component initial, final = 0.462683 2.04679e-05 Final line search alpha, max atom move = 1 2.04679e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.522 | 17.522 | 17.522 | 0.0 | 90.85 Neigh | 0.51232 | 0.51232 | 0.51232 | 0.0 | 2.66 Comm | 0.29983 | 0.29983 | 0.29983 | 0.0 | 1.55 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.01 Other | | 0.9506 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338797 -338.71649 -338.71649 83.374993 -381.26612 200.25217 431.13893 -338.71649 0 338800 -338.71677 -338.71677 -93.320884 -38.495333 -301.61029 60.142976 -338.71677 0 338900 -338.71793 -338.71793 -2.1152143 0.32466097 -2.5863956 -4.0839083 -338.71793 0 339000 -338.71794 -338.71794 0.94529064 0.35531666 1.0849703 1.3955849 -338.71794 0 339100 -338.71794 -338.71794 -0.58962592 -0.81993283 -0.38348676 -0.56545818 -338.71794 0 339200 -338.71794 -338.71794 0.019968672 0.091985313 0.015934762 -0.048014058 -338.71794 0 339300 -338.71794 -338.71794 -0.046935998 -0.055071241 -0.038599985 -0.047136767 -338.71794 0 339400 -338.71794 -338.71794 0.01551489 0.020096979 -0.014452211 0.040899901 -338.71794 0 339500 -338.71794 -338.71794 0.0083967235 0.0024550749 0.034915287 -0.012180191 -338.71794 0 339600 -338.71794 -338.71794 -1.0421095e-05 -4.2878675e-05 -1.9208784e-06 1.3536268e-05 -338.71794 0 339700 -338.71794 -338.71794 1.7966994e-08 4.752147e-08 2.7248424e-08 -2.0868914e-08 -338.71794 0 339709 -338.71794 -338.71794 -8.3263227e-08 -1.7412404e-08 5.8307221e-08 -2.906845e-07 -338.71794 0 Loop time of 33.44 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.71649453 -338.717938033 -338.717938033 Force two-norm initial, final = 0.739465 3.57737e-10 Force max component initial, final = 0.512095 3.45225e-10 Final line search alpha, max atom move = 1 3.45225e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.669 | 30.669 | 30.669 | 0.0 | 91.71 Neigh | 0.70975 | 0.70975 | 0.70975 | 0.0 | 2.12 Comm | 0.50523 | 0.50523 | 0.50523 | 0.0 | 1.51 Output | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.06 Modify | 0.043157 | 0.043157 | 0.043157 | 0.0 | 0.13 Other | | 1.491 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 339709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339709 -338.65087 -338.65087 84.183935 -356.72527 178.99415 430.28292 -338.65087 0 339800 -338.65226 -338.65226 -4.7056898 -14.970695 0.55261785 0.30100795 -338.65226 0 339900 -338.65226 -338.65226 0.17679536 -0.42201159 -0.21401878 1.1664164 -338.65226 0 340000 -338.65226 -338.65226 0.73829253 1.3227691 0.95936766 -0.067259167 -338.65226 0 340100 -338.65226 -338.65226 0.10994074 0.098995392 0.20694198 0.023884849 -338.65226 0 340200 -338.65226 -338.65226 -0.0007273991 -0.0011532521 -0.00044803487 -0.00058091035 -338.65226 0 340300 -338.65226 -338.65226 9.7568155e-05 0.00011153906 4.06561e-05 0.0001405093 -338.65226 0 340400 -338.65226 -338.65226 -1.2206176e-06 -2.7376707e-07 -1.6745198e-06 -1.7135658e-06 -338.65226 0 340500 -338.65226 -338.65226 -8.1386144e-09 1.9371123e-09 -1.5893825e-07 1.325853e-07 -338.65226 0 340542 -338.65226 -338.65226 6.5315603e-09 6.6804477e-09 8.1268284e-10 1.210155e-08 -338.65226 0 Loop time of 30.6235 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.650873459 -338.65226496 -338.65226496 Force two-norm initial, final = 0.713192 2.17904e-11 Force max component initial, final = 0.511147 1.4374e-11 Final line search alpha, max atom move = 1 1.4374e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.885 | 27.885 | 27.885 | 0.0 | 91.06 Neigh | 0.66762 | 0.66762 | 0.66762 | 0.0 | 2.18 Comm | 0.41604 | 0.41604 | 0.41604 | 0.0 | 1.36 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.01 Other | | 1.652 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 340542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340542 -338.59148 -338.59148 75.048939 -314.44295 150.13629 389.45348 -338.59148 0 340600 -338.59256 -338.59256 -6.5404155 -2.5452402 -28.366427 11.290421 -338.59256 0 340700 -338.59261 -338.59261 -0.35053599 1.2763416 -1.0235188 -1.3044308 -338.59261 0 340800 -338.59261 -338.59261 -0.42475451 0.084995777 -0.3261273 -1.033132 -338.59261 0 340900 -338.59261 -338.59261 0.047995638 -0.075898392 0.25491084 -0.035025531 -338.59261 0 341000 -338.59261 -338.59261 0.0091515954 0.019217644 -0.036712139 0.044949282 -338.59261 0 341059 -338.59261 -338.59261 0.010456608 0.0010695565 0.014066254 0.016234013 -338.59261 0 Loop time of 19.6283 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.591476927 -338.592605954 -338.592605954 Force two-norm initial, final = 0.635664 3.25816e-05 Force max component initial, final = 0.462702 1.92852e-05 Final line search alpha, max atom move = 1 1.92852e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 88.99 Neigh | 0.90842 | 0.90842 | 0.90842 | 0.0 | 4.63 Comm | 0.38122 | 0.38122 | 0.38122 | 0.0 | 1.94 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.11 Other | | 0.8502 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341059 -338.54252 -338.54252 63.54731 -251.434 118.00676 324.06917 -338.54252 0 341100 -338.54325 -338.54325 27.354169 43.011838 5.1015116 33.949156 -338.54325 0 341200 -338.54328 -338.54328 1.3386359 1.4172726 0.27084192 2.3277933 -338.54328 0 341300 -338.54328 -338.54328 -1.2345968 -1.5357927 -0.74462059 -1.4233771 -338.54328 0 341400 -338.54328 -338.54328 0.92271494 0.78602822 1.1894835 0.79263306 -338.54328 0 341500 -338.54328 -338.54328 -0.0052701791 -0.0061795198 -0.0013576314 -0.0082733862 -338.54328 0 341537 -338.54328 -338.54328 -0.0020567403 -0.0046338718 -0.0083809808 0.0068446317 -338.54328 0 Loop time of 17.9047 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.542517141 -338.543284182 -338.543284182 Force two-norm initial, final = 0.519501 1.56624e-05 Force max component initial, final = 0.385065 9.95828e-06 Final line search alpha, max atom move = 1 9.95828e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.126 | 16.126 | 16.126 | 0.0 | 90.07 Neigh | 0.50095 | 0.50095 | 0.50095 | 0.0 | 2.80 Comm | 0.49931 | 0.49931 | 0.49931 | 0.0 | 2.79 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.01 Other | | 0.7767 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 341537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341537 -338.50708 -338.50708 46.264188 -179.95051 82.835796 235.90728 -338.50708 0 341600 -338.50747 -338.50747 -1.9433673 -2.4294965 -2.5835832 -0.81702236 -338.50747 0 341700 -338.50748 -338.50748 1.2125029 1.2532632 2.1788605 0.205385 -338.50748 0 341800 -338.50748 -338.50748 -0.20347069 -0.73551572 -0.11004855 0.23515219 -338.50748 0 341900 -338.50748 -338.50748 0.10291648 0.44895378 -0.40080402 0.26059969 -338.50748 0 342000 -338.50748 -338.50748 -0.081043024 0.084919531 0.015636627 -0.34368523 -338.50748 0 342100 -338.50748 -338.50748 0.001055887 -0.013125948 -0.030239696 0.046533305 -338.50748 0 342200 -338.50748 -338.50748 0.014289237 0.0056887943 0.0026730656 0.03450585 -338.50748 0 342300 -338.50748 -338.50748 0.0015043653 0.0084037689 0.0010046682 -0.0048953412 -338.50748 0 342400 -338.50748 -338.50748 -0.0014808103 -0.0018690741 0.0031096185 -0.0056829751 -338.50748 0 342500 -338.50748 -338.50748 -0.0010382179 -0.0030820053 0.00070056419 -0.00073321245 -338.50748 0 342600 -338.50748 -338.50748 0.0010788769 0.001075854 0.0010762085 0.0010845682 -338.50748 0 342700 -338.50748 -338.50748 -3.8279186e-09 3.3050106e-08 1.1581471e-08 -5.6115333e-08 -338.50748 0 342714 -338.50748 -338.50748 2.4824704e-09 -9.3082298e-08 6.8129631e-08 3.2400078e-08 -338.50748 0 Loop time of 43.3448 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.507080886 -338.507484743 -338.507484743 Force two-norm initial, final = 0.375108 1.45424e-10 Force max component initial, final = 0.280337 1.10637e-10 Final line search alpha, max atom move = 1 1.10637e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.081 | 40.081 | 40.081 | 0.0 | 92.47 Neigh | 0.61095 | 0.61095 | 0.61095 | 0.0 | 1.41 Comm | 0.80741 | 0.80741 | 0.80741 | 0.0 | 1.86 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.01 Other | | 1.842 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342714 -338.48714 -338.48714 23.199521 -104.09012 44.013233 129.67545 -338.48714 0 342800 -338.48727 -338.48727 -0.99838856 -3.6750826 2.010499 -1.3305821 -338.48727 0 342900 -338.48727 -338.48727 0.095943859 0.37446596 -0.060617787 -0.026016599 -338.48727 0 343000 -338.48727 -338.48727 0.1709587 0.50959716 -0.23009379 0.23337274 -338.48727 0 343100 -338.48727 -338.48727 -0.040195951 -0.070714557 -0.029435279 -0.020438016 -338.48727 0 343200 -338.48727 -338.48727 -0.029365513 -0.061951835 -0.0072189466 -0.018925759 -338.48727 0 343300 -338.48727 -338.48727 -0.020246441 -0.023476735 -0.023132598 -0.01412999 -338.48727 0 343400 -338.48727 -338.48727 -0.0046758082 -0.0046427488 -0.0043146322 -0.0050700437 -338.48727 0 343500 -338.48727 -338.48727 0.0030356005 -0.00036919216 0.0054250295 0.004050964 -338.48727 0 343600 -338.48727 -338.48727 -0.00016311759 0.0023116744 -0.00028759695 -0.0025134302 -338.48727 0 343700 -338.48727 -338.48727 -0.00044820196 -0.00076951184 -0.00011340488 -0.00046168916 -338.48727 0 343800 -338.48727 -338.48727 -8.6674074e-08 -1.5239295e-06 1.3102129e-06 -4.6305664e-08 -338.48727 0 343900 -338.48727 -338.48727 -1.0412266e-07 -1.2369461e-07 -1.2116586e-07 -6.7507493e-08 -338.48727 0 343992 -338.48727 -338.48727 1.5044927e-08 1.2771831e-08 4.6863457e-08 -1.4500507e-08 -338.48727 0 Loop time of 46.5336 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.487143053 -338.487273726 -338.487273726 Force two-norm initial, final = 0.209693 6.05038e-11 Force max component initial, final = 0.154109 5.56932e-11 Final line search alpha, max atom move = 1 5.56932e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.21 | 43.21 | 43.21 | 0.0 | 92.86 Neigh | 0.30606 | 0.30606 | 0.30606 | 0.0 | 0.66 Comm | 0.86375 | 0.86375 | 0.86375 | 0.0 | 1.86 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0031765 | 0.0031765 | 0.0031765 | 0.0 | 0.01 Other | | 2.15 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343992 -338.48375 -338.48375 4.361023 -17.669251 7.1889719 23.563348 -338.48375 0 344000 -338.48376 -338.48376 -2.6280578 -6.0325435 1.8356013 -3.6872311 -338.48376 0 344100 -338.48376 -338.48376 -0.14106343 0.13318973 0.3577443 -0.91412432 -338.48376 0 344200 -338.48376 -338.48376 0.53510667 0.47246304 -0.049015348 1.1818723 -338.48376 0 344300 -338.48376 -338.48376 0.73355765 0.92237337 0.83974775 0.43855184 -338.48376 0 344400 -338.48376 -338.48376 0.016735858 0.0034456051 0.0054642222 0.041297748 -338.48376 0 344500 -338.48376 -338.48376 0.021567527 0.075755033 0.045640892 -0.056693343 -338.48376 0 344600 -338.48376 -338.48376 0.013587541 0.0085964269 0.0080874174 0.024078778 -338.48376 0 344700 -338.48376 -338.48376 0.0039300112 0.0052143442 0.0051213315 0.0014543578 -338.48376 0 344800 -338.48376 -338.48376 1.2393488e-07 1.7154988e-07 1.2295474e-07 7.7300031e-08 -338.48376 0 344897 -338.48376 -338.48376 -3.2869049e-09 -3.6676332e-09 1.1829811e-09 -7.3760626e-09 -338.48376 0 Loop time of 32.8514 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.483751223 -338.48376168 -338.48376168 Force two-norm initial, final = 0.0383972 1.10423e-11 Force max component initial, final = 0.0280042 8.76614e-12 Final line search alpha, max atom move = 1 8.76614e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.81 | 30.81 | 30.81 | 0.0 | 93.79 Neigh | 0.048445 | 0.048445 | 0.048445 | 0.0 | 0.15 Comm | 0.56495 | 0.56495 | 0.56495 | 0.0 | 1.72 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.01 Other | | 1.425 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344897 -338.49705 -338.49705 -17.163086 65.037132 -30.278028 -86.248364 -338.49705 0 344900 -338.49706 -338.49706 6.6197969 -26.50341 66.104738 -19.741937 -338.49706 0 345000 -338.49711 -338.49711 -1.8396285 -1.3430881 -1.3104607 -2.8653368 -338.49711 0 345100 -338.49711 -338.49711 -0.0056960415 0.6401487 -0.26318009 -0.39405674 -338.49711 0 345200 -338.49711 -338.49711 -0.12410155 -0.03557423 -0.36140964 0.024679223 -338.49711 0 345300 -338.49711 -338.49711 -0.065114596 -0.017402187 -0.060328816 -0.11761279 -338.49711 0 345400 -338.49711 -338.49711 0.11006798 0.15392416 0.0796515 0.096628286 -338.49711 0 345500 -338.49711 -338.49711 -0.00025050083 -0.0034595522 -0.0042510688 0.0069591185 -338.49711 0 345600 -338.49711 -338.49711 -0.0009578418 0.00058090099 0.0004311758 -0.0038856022 -338.49711 0 345700 -338.49711 -338.49711 -0.00019885335 -0.00018519582 -0.0002052879 -0.00020607632 -338.49711 0 345800 -338.49711 -338.49711 6.163743e-09 -8.3339895e-09 -2.2732307e-08 4.9557525e-08 -338.49711 0 345881 -338.49711 -338.49711 3.489926e-08 1.032977e-07 -4.058477e-08 4.1984851e-08 -338.49711 0 Loop time of 35.8363 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.497046877 -338.49710754 -338.49710754 Force two-norm initial, final = 0.13706 1.48629e-10 Force max component initial, final = 0.102504 1.22757e-10 Final line search alpha, max atom move = 1 1.22757e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.266 | 33.266 | 33.266 | 0.0 | 92.83 Neigh | 0.20637 | 0.20637 | 0.20637 | 0.0 | 0.58 Comm | 0.53143 | 0.53143 | 0.53143 | 0.0 | 1.48 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.00 Modify | 0.0024896 | 0.0024896 | 0.0024896 | 0.0 | 0.01 Other | | 1.83 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 345881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345881 -338.52633 -338.52633 -37.978105 144.03081 -66.546464 -191.41867 -338.52633 0 345900 -338.52656 -338.52656 11.770915 -10.112876 20.66508 24.76054 -338.52656 0 346000 -338.5266 -338.5266 -0.24473072 -0.15644204 -0.66422502 0.086474913 -338.5266 0 346100 -338.5266 -338.5266 -0.06092595 -0.15631631 0.24849063 -0.27495217 -338.5266 0 346200 -338.5266 -338.5266 -0.10301316 -0.16300239 -0.08712242 -0.058914685 -338.5266 0 346300 -338.5266 -338.5266 0.021147115 -0.0096738973 0.011073739 0.062041502 -338.5266 0 346400 -338.5266 -338.5266 0.0076427467 -0.0079624095 0.027952033 0.0029386165 -338.5266 0 346441 -338.5266 -338.5266 0.029996212 0.0046572011 0.059672973 0.025658461 -338.5266 0 Loop time of 20.7075 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.526328166 -338.526601209 -338.526601209 Force two-norm initial, final = 0.302892 8.44556e-05 Force max component initial, final = 0.22749 7.0918e-05 Final line search alpha, max atom move = 1 7.0918e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 91.75 Neigh | 0.38264 | 0.38264 | 0.38264 | 0.0 | 1.85 Comm | 0.384 | 0.384 | 0.384 | 0.0 | 1.85 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.9391 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 346441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346441 -338.56999 -338.56999 -54.786477 218.7518 -100.63905 -282.47218 -338.56999 0 346500 -338.57057 -338.57057 -7.0958449 -1.6394861 -13.794607 -5.8534412 -338.57057 0 346600 -338.57059 -338.57059 1.3449905 -0.847445 3.5949206 1.2874959 -338.57059 0 346700 -338.57059 -338.57059 0.28979486 0.22834181 0.92966997 -0.28862718 -338.57059 0 346800 -338.57059 -338.57059 0.2152605 0.23903706 0.3042978 0.10244664 -338.57059 0 346900 -338.57059 -338.57059 0.015802636 0.061519537 -0.30038668 0.28627505 -338.57059 0 347000 -338.57059 -338.57059 -0.0083834434 0.025977941 -0.014347171 -0.0367811 -338.57059 0 347099 -338.57059 -338.57059 0.0054738522 0.023639527 0.0049202197 -0.01213819 -338.57059 0 Loop time of 24.5041 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.569994339 -338.570592209 -338.570592209 Force two-norm initial, final = 0.451857 3.22028e-05 Force max component initial, final = 0.335681 2.8085e-05 Final line search alpha, max atom move = 1 2.8085e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.341 | 22.341 | 22.341 | 0.0 | 91.17 Neigh | 0.57635 | 0.57635 | 0.57635 | 0.0 | 2.35 Comm | 0.3974 | 0.3974 | 0.3974 | 0.0 | 1.62 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.01 Other | | 1.188 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347099 -338.62542 -338.62542 -68.434818 281.7043 -132.36062 -354.64814 -338.62542 0 347100 -338.62553 -338.62553 57.029334 80.246973 0.57358985 90.267438 -338.62553 0 347200 -338.62637 -338.62637 13.486028 20.359913 10.599719 9.4984523 -338.62637 0 347300 -338.62638 -338.62638 0.49693507 0.57011459 1.2961827 -0.37549212 -338.62638 0 347400 -338.62638 -338.62638 -1.3046182 -1.3721885 -2.3613079 -0.18035832 -338.62638 0 347500 -338.62638 -338.62638 0.052818649 0.21232515 0.12538092 -0.17925012 -338.62638 0 347600 -338.62638 -338.62638 0.23450874 0.24027851 0.35733166 0.10591604 -338.62638 0 347700 -338.62638 -338.62638 0.093819089 0.12780991 0.082117242 0.071530113 -338.62638 0 347800 -338.62638 -338.62638 0.061970236 0.10537502 0.077606042 0.0029296508 -338.62638 0 347900 -338.62638 -338.62638 -0.0010409694 -0.018611519 0.02757683 -0.012088219 -338.62638 0 348000 -338.62638 -338.62638 0.0016072642 0.0015425849 0.0011002209 0.0021789868 -338.62638 0 348100 -338.62638 -338.62638 3.445449e-05 -2.1583354e-05 0.00014111819 -1.617137e-05 -338.62638 0 348200 -338.62638 -338.62638 -8.8795628e-05 -7.1154432e-05 -0.00010679064 -8.8441815e-05 -338.62638 0 348254 -338.62638 -338.62638 -8.2007081e-08 1.621151e-08 -1.2268379e-07 -1.3954896e-07 -338.62638 0 Loop time of 42.751 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.625419727 -338.626380107 -338.626380107 Force two-norm initial, final = 0.57411 2.27056e-10 Force max component initial, final = 0.421416 1.65838e-10 Final line search alpha, max atom move = 1 1.65838e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.133 | 39.133 | 39.133 | 0.0 | 91.54 Neigh | 0.78503 | 0.78503 | 0.78503 | 0.0 | 1.84 Comm | 0.92262 | 0.92262 | 0.92262 | 0.0 | 2.16 Output | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.05 Modify | 0.064061 | 0.064061 | 0.064061 | 0.0 | 0.15 Other | | 1.825 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 348254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348254 -338.68886 -338.68886 -79.809217 327.46599 -161.9495 -404.94414 -338.68886 0 348300 -338.69006 -338.69006 3.6722947 -5.0251552 -4.2221541 20.264193 -338.69006 0 348400 -338.69013 -338.69013 0.10635185 -0.067199384 0.39066011 -0.0044051751 -338.69013 0 348500 -338.69013 -338.69013 0.27265639 0.17777251 0.68090928 -0.040712621 -338.69013 0 348600 -338.69013 -338.69013 0.035770987 -0.11366168 0.10440571 0.11656894 -338.69013 0 348700 -338.69013 -338.69013 0.020865224 0.046924835 0.0088241995 0.0068466364 -338.69013 0 348800 -338.69013 -338.69013 0.009469048 0.04634919 -0.04391043 0.025968384 -338.69013 0 348900 -338.69013 -338.69013 0.045341789 0.01730116 0.089408339 0.029315867 -338.69013 0 349000 -338.69013 -338.69013 0.00443478 -0.11603002 0.049900524 0.079433832 -338.69013 0 349100 -338.69013 -338.69013 -0.02290958 -0.034818243 -0.020173238 -0.013737261 -338.69013 0 349200 -338.69013 -338.69013 0.00041308773 0.00030726812 0.00045445412 0.00047754095 -338.69013 0 349300 -338.69013 -338.69013 -3.1631127e-05 -8.1605138e-05 1.9456608e-05 -3.2744852e-05 -338.69013 0 349400 -338.69013 -338.69013 5.3398051e-07 6.7756704e-07 6.0036077e-07 3.2401373e-07 -338.69013 0 349500 -338.69013 -338.69013 2.0903659e-08 4.9283101e-09 1.4208407e-08 4.3574261e-08 -338.69013 0 349551 -338.69013 -338.69013 1.4882615e-08 2.0089143e-08 1.0074137e-08 1.4484564e-08 -338.69013 0 Loop time of 47.8036 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.688859722 -338.690128498 -338.690128498 Force two-norm initial, final = 0.663028 3.20239e-11 Force max component initial, final = 0.481129 2.38588e-11 Final line search alpha, max atom move = 1 2.38588e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.229 | 44.229 | 44.229 | 0.0 | 92.52 Neigh | 0.62512 | 0.62512 | 0.62512 | 0.0 | 1.31 Comm | 0.78541 | 0.78541 | 0.78541 | 0.0 | 1.64 Output | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.04 Modify | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.01 Other | | 2.139 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349551 -338.75538 -338.75538 -81.77744 360.17187 -185.86165 -419.64254 -338.75538 0 349600 -338.75671 -338.75671 6.8220852 22.568039 -14.051838 11.950055 -338.75671 0 349700 -338.75678 -338.75678 1.2355754 2.9071456 -0.33944342 1.139024 -338.75678 0 349800 -338.75678 -338.75678 0.54024439 0.74358712 -0.063545155 0.9406912 -338.75678 0 349900 -338.75678 -338.75678 -0.30891874 -0.11934522 -0.26807429 -0.5393367 -338.75678 0 350000 -338.75678 -338.75678 -0.082661355 -0.085702495 0.01917167 -0.18145324 -338.75678 0 350100 -338.75678 -338.75678 0.091567991 0.093100028 0.055716754 0.12588719 -338.75678 0 350200 -338.75678 -338.75678 -0.0025035356 -0.015945544 -0.0091159083 0.017550845 -338.75678 0 350300 -338.75678 -338.75678 0.00023454442 -0.00014899576 0.00051360865 0.00033902038 -338.75678 0 350321 -338.75678 -338.75678 -0.00047526124 0.00020013885 -0.0018331768 0.00020725428 -338.75678 0 Loop time of 28.9436 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.755377656 -338.756784146 -338.756784146 Force two-norm initial, final = 0.708389 2.21739e-06 Force max component initial, final = 0.498531 2.17795e-06 Final line search alpha, max atom move = 1 2.17795e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.025 | 26.025 | 26.025 | 0.0 | 89.92 Neigh | 0.87332 | 0.87332 | 0.87332 | 0.0 | 3.02 Comm | 0.47641 | 0.47641 | 0.47641 | 0.0 | 1.65 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.06 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.01 Other | | 1.55 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350321 -338.81885 -338.81885 -77.324107 369.134 -204.53897 -396.56735 -338.81885 0 350400 -338.82013 -338.82013 -8.4463486 2.9400432 -10.210156 -18.068932 -338.82013 0 350500 -338.82016 -338.82016 1.4779326 -3.0992744 1.1932469 6.3398252 -338.82016 0 350600 -338.82016 -338.82016 -0.50794817 -0.31401399 -0.30918622 -0.90064429 -338.82016 0 350700 -338.82016 -338.82016 -0.030097855 -0.009742826 -0.0049670594 -0.07558368 -338.82016 0 350800 -338.82016 -338.82016 0.021048456 0.048946127 0.053896036 -0.039696796 -338.82016 0 350802 -338.82016 -338.82016 -0.040083444 -0.042081565 -0.045324636 -0.03284413 -338.82016 0 Loop time of 18.4669 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 = -338.818854369 -338.82016086 -338.82016086 Force two-norm initial, final = 0.701846 9.18022e-05 Force max component initial, final = 0.471059 5.38447e-05 Final line search alpha, max atom move = 1 5.38447e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 88.68 Neigh | 0.91126 | 0.91126 | 0.91126 | 0.0 | 4.93 Comm | 0.30291 | 0.30291 | 0.30291 | 0.0 | 1.64 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.8747 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350802 -338.87225 -338.87225 -64.103609 352.32578 -212.61585 -332.02076 -338.87225 0 350900 -338.87318 -338.87318 0.87612014 15.845717 5.6940843 -18.911441 -338.87318 0 351000 -338.87321 -338.87321 -0.37671856 -0.24037267 -1.2282285 0.33844547 -338.87321 0 351100 -338.87321 -338.87321 1.1398138 0.7765159 1.2976418 1.3452837 -338.87321 0 351200 -338.87321 -338.87321 0.13643007 0.16193416 -0.0044937895 0.25184985 -338.87321 0 351300 -338.87321 -338.87321 0.066711511 0.032902491 0.18884632 -0.021614282 -338.87321 0 351400 -338.87321 -338.87321 -0.086336179 -0.028405573 -0.17470504 -0.055897919 -338.87321 0 351500 -338.87321 -338.87321 0.03675593 0.044132261 -0.019001845 0.085137374 -338.87321 0 351600 -338.87321 -338.87321 2.5904281e-05 0.0016535085 -0.0042842183 0.0027084227 -338.87321 0 351700 -338.87321 -338.87321 0.00011684552 0.0031680776 -0.0013357645 -0.0014817766 -338.87321 0 351770 -338.87321 -338.87321 -0.00065602824 0.0002712938 -0.0026063901 0.00036701158 -338.87321 0 Loop time of 36.6389 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872253484 -338.873210743 -338.873210743 Force two-norm initial, final = 0.638847 3.2171e-06 Force max component initial, final = 0.418452 3.096e-06 Final line search alpha, max atom move = 1 3.096e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.449 | 33.449 | 33.449 | 0.0 | 91.29 Neigh | 1.111 | 1.111 | 1.111 | 0.0 | 3.03 Comm | 0.6335 | 0.6335 | 0.6335 | 0.0 | 1.73 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0025136 | 0.0025136 | 0.0025136 | 0.0 | 0.01 Other | | 1.442 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 351770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351770 -338.90827 -338.90827 -42.771457 309.43164 -214.78167 -222.96434 -338.90827 0 351800 -338.90871 -338.90871 15.484021 -1.576626 21.20427 26.82442 -338.90871 0 351900 -338.90875 -338.90875 -1.5677296 -3.607923 -2.9344653 1.8391994 -338.90875 0 352000 -338.90875 -338.90875 -1.6424701 -1.7037181 -2.1355244 -1.0881677 -338.90875 0 352100 -338.90875 -338.90875 0.087212125 -0.048111423 0.24971735 0.060030449 -338.90875 0 352140 -338.90875 -338.90875 0.02895696 0.074710168 -0.0085039591 0.020664671 -338.90875 0 Loop time of 14.0923 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90826726 -338.908754875 -338.908754875 Force two-norm initial, final = 0.525944 0.000105738 Force max component initial, final = 0.367473 8.86902e-05 Final line search alpha, max atom move = 1 8.86902e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 89.31 Neigh | 0.52927 | 0.52927 | 0.52927 | 0.0 | 3.76 Comm | 0.22173 | 0.22173 | 0.22173 | 0.0 | 1.57 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.754 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 352140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352140 -338.92035 -338.92035 -11.591751 241.81346 -203.04096 -73.547758 -338.92035 0 352200 -338.92047 -338.92047 -6.896594 -9.1795843 -12.033791 0.5235934 -338.92047 0 352300 -338.92048 -338.92048 0.7513954 0.23325821 1.2389519 0.78197613 -338.92048 0 352400 -338.92048 -338.92048 0.36716862 0.4761462 0.38699513 0.23836453 -338.92048 0 352500 -338.92048 -338.92048 0.065476529 0.21849 -0.091306344 0.069245934 -338.92048 0 352600 -338.92048 -338.92048 -0.15765997 0.066301334 -0.40617047 -0.13311078 -338.92048 0 352700 -338.92048 -338.92048 0.0029066352 0.0045380481 0.0048827817 -0.00070092437 -338.92048 0 352781 -338.92048 -338.92048 -0.0028189622 -0.0013593635 -0.0061947917 -0.0009027314 -338.92048 0 Loop time of 23.6613 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920347803 -338.920476535 -338.920476535 Force two-norm initial, final = 0.386271 7.83389e-06 Force max component initial, final = 0.287153 7.35783e-06 Final line search alpha, max atom move = 1 7.35783e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.919 | 21.919 | 21.919 | 0.0 | 92.64 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 0.94 Comm | 0.51211 | 0.51211 | 0.51211 | 0.0 | 2.16 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.09 Modify | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.08 Other | | 0.969 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352781 -338.90398 -338.90398 21.20775 149.67435 -186.75854 100.70744 -338.90398 0 352800 -338.90409 -338.90409 -3.3861363 -4.1243897 -2.0474107 -3.9866084 -338.90409 0 352900 -338.9041 -338.9041 -0.6783053 -1.9245526 -0.56468663 0.45432334 -338.9041 0 353000 -338.9041 -338.9041 -0.17616264 -1.2394027 -0.031401093 0.74231588 -338.9041 0 353100 -338.90411 -338.90411 -0.057570767 0.74328283 -1.1257662 0.2097711 -338.90411 0 353200 -338.90411 -338.90411 0.027963264 0.023202293 0.021427754 0.039259747 -338.90411 0 353300 -338.90411 -338.90411 0.088064734 0.16291296 0.1209677 -0.019686458 -338.90411 0 353400 -338.90411 -338.90411 -0.0038329014 -0.0094472089 -0.0071998612 0.005148366 -338.90411 0 353500 -338.90411 -338.90411 -6.7624401e-05 -6.7701834e-05 -9.5722573e-05 -3.9448797e-05 -338.90411 0 353600 -338.90411 -338.90411 -7.9400445e-06 -4.8818877e-05 -5.9912799e-05 8.4911543e-05 -338.90411 0 353700 -338.90411 -338.90411 -5.0277509e-08 -6.7800703e-08 -1.0654943e-07 2.3517603e-08 -338.90411 0 353760 -338.90411 -338.90411 -1.9553115e-08 -4.8603436e-08 -4.2389748e-08 3.2333839e-08 -338.90411 0 Loop time of 36.1946 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.903975284 -338.904105315 -338.904105315 Force two-norm initial, final = 0.310976 9.11088e-11 Force max component initial, final = 0.221768 5.7708e-11 Final line search alpha, max atom move = 1 5.7708e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.724 | 33.724 | 33.724 | 0.0 | 93.17 Neigh | 0.31145 | 0.31145 | 0.31145 | 0.0 | 0.86 Comm | 0.64279 | 0.64279 | 0.64279 | 0.0 | 1.78 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.06 Other | | 1.493 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 353760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353760 -338.85775 -338.85775 57.99902 45.46933 -161.85593 290.38366 -338.85775 0 353800 -338.85838 -338.85838 -11.898369 -11.738924 12.338161 -36.294345 -338.85838 0 353900 -338.85841 -338.85841 -0.96012632 -2.1586968 1.4735444 -2.1952266 -338.85841 0 354000 -338.85842 -338.85842 0.68010574 0.26996407 -0.17464291 1.944996 -338.85842 0 354100 -338.85842 -338.85842 0.17978903 0.14666679 0.088897084 0.30380321 -338.85842 0 354200 -338.85842 -338.85842 -0.003703677 -0.005533191 -0.0006647338 -0.0049131061 -338.85842 0 354300 -338.85842 -338.85842 -0.00089447849 -0.0013721357 -0.0016471865 0.00033588669 -338.85842 0 354376 -338.85842 -338.85842 5.7213517e-07 7.9565816e-07 1.6211862e-06 -7.0043884e-07 -338.85842 0 Loop time of 22.8863 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 = -338.85775181 -338.858415753 -338.858415753 Force two-norm initial, final = 0.41191 2.9217e-09 Force max component initial, final = 0.34483 1.92556e-09 Final line search alpha, max atom move = 1 1.92556e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.079 | 21.079 | 21.079 | 0.0 | 92.10 Neigh | 0.37812 | 0.37812 | 0.37812 | 0.0 | 1.65 Comm | 0.42991 | 0.42991 | 0.42991 | 0.0 | 1.88 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.01 Other | | 0.9979 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354376 -338.7839 -338.7839 90.407074 -61.885268 -134.69741 467.8039 -338.7839 0 354400 -338.78539 -338.78539 -24.30022 39.975989 -76.015398 -36.861252 -338.78539 0 354500 -338.78555 -338.78555 -0.66277659 -2.6885214 -1.3050175 2.0052092 -338.78555 0 354600 -338.78555 -338.78555 0.28205515 -0.57877905 0.96689603 0.45804846 -338.78555 0 354700 -338.78555 -338.78555 0.002385853 -0.12749582 -0.5587399 0.69339328 -338.78555 0 354800 -338.78555 -338.78555 0.0064526466 -0.01603502 0.11246858 -0.077075616 -338.78555 0 354900 -338.78555 -338.78555 0.078518652 0.12020447 -0.017472346 0.13282383 -338.78555 0 355000 -338.78555 -338.78555 0.0010502246 0.0054847881 -0.023209024 0.020874909 -338.78555 0 355100 -338.78555 -338.78555 -0.0021904242 -0.0025628708 -0.0025720864 -0.0014363155 -338.78555 0 355200 -338.78555 -338.78555 -1.4248088e-06 4.3641081e-06 3.76553e-06 -1.2404064e-05 -338.78555 0 355300 -338.78555 -338.78555 -6.0423923e-09 3.3841245e-08 3.0813826e-08 -8.2782248e-08 -338.78555 0 355306 -338.78555 -338.78555 -2.8701814e-08 1.5157504e-08 -5.05236e-10 -1.0075771e-07 -338.78555 0 Loop time of 34.7215 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 = -338.783902958 -338.78555046 -338.78555046 Force two-norm initial, final = 0.606239 1.28522e-10 Force max component initial, final = 0.555561 1.1964e-10 Final line search alpha, max atom move = 1 1.1964e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.897 | 31.897 | 31.897 | 0.0 | 91.87 Neigh | 0.49109 | 0.49109 | 0.49109 | 0.0 | 1.41 Comm | 0.52792 | 0.52792 | 0.52792 | 0.0 | 1.52 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 0.01 Other | | 1.803 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355306 -338.68768 -338.68768 120.94911 -157.63595 -102.96959 623.45288 -338.68768 0 355400 -338.69045 -338.69045 -3.3710083 -7.7972452 -3.6066753 1.2908956 -338.69045 0 355500 -338.6905 -338.6905 -0.60098425 -0.4127645 -1.321714 -0.068474277 -338.6905 0 355600 -338.6905 -338.6905 -0.47984205 -0.51266214 -0.11416937 -0.81269466 -338.6905 0 355700 -338.6905 -338.6905 0.10750244 0.16674915 0.25755104 -0.10179287 -338.6905 0 355800 -338.6905 -338.6905 0.020654765 0.097070978 0.014690618 -0.049797302 -338.6905 0 355900 -338.6905 -338.6905 0.033017786 0.055770326 0.019708983 0.023574049 -338.6905 0 356000 -338.6905 -338.6905 0.0079813064 -0.017545781 0.002881885 0.038607815 -338.6905 0 356100 -338.6905 -338.6905 0.00028870068 0.00089059988 -0.0010222444 0.00099774652 -338.6905 0 356200 -338.6905 -338.6905 1.010478e-05 2.5375278e-05 1.7579436e-05 -1.2640374e-05 -338.6905 0 356283 -338.6905 -338.6905 -4.0444956e-08 5.2375596e-09 -9.9885377e-08 -2.6687051e-08 -338.6905 0 Loop time of 36.9162 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.687676889 -338.690495914 -338.690495914 Force two-norm initial, final = 0.804159 1.47002e-10 Force max component initial, final = 0.740504 1.18662e-10 Final line search alpha, max atom move = 1 1.18662e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 91.40 Neigh | 0.98849 | 0.98849 | 0.98849 | 0.0 | 2.68 Comm | 0.56302 | 0.56302 | 0.56302 | 0.0 | 1.53 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0025024 | 0.0025024 | 0.0025024 | 0.0 | 0.01 Other | | 1.62 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 356283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356283 -338.57624 -338.57624 142.15047 -234.59348 -74.641203 735.68609 -338.57624 0 356300 -338.57954 -338.57954 84.027369 144.06775 -32.527766 140.54213 -338.57954 0 356400 -338.58003 -338.58003 -36.860411 -29.040813 -24.202716 -57.337706 -338.58003 0 356500 -338.58005 -338.58005 -0.57874976 -0.078299748 1.4471176 -3.1050671 -338.58005 0 356600 -338.58005 -338.58005 1.3507032 1.3348806 1.5230302 1.1941987 -338.58005 0 356700 -338.58005 -338.58005 -1.5593469 -2.141863 -2.12364 -0.41253759 -338.58005 0 356800 -338.58005 -338.58005 -0.10098775 -0.18208789 -0.025602112 -0.095273233 -338.58005 0 356900 -338.58005 -338.58005 -0.13416322 -0.26444404 0.037137577 -0.1751832 -338.58005 0 357000 -338.58005 -338.58005 -0.054079032 -0.0612697 -0.16903361 0.06806621 -338.58005 0 357100 -338.58005 -338.58005 -0.00064183073 -0.0062814611 0.0055576016 -0.0012016327 -338.58005 0 357200 -338.58005 -338.58005 -6.4461531e-06 6.0740954e-06 1.7942389e-05 -4.3354944e-05 -338.58005 0 357300 -338.58005 -338.58005 -5.2529181e-07 5.332942e-06 -2.101388e-06 -4.8074295e-06 -338.58005 0 357400 -338.58005 -338.58005 -7.2540984e-09 2.5473782e-08 -5.9738169e-09 -4.126226e-08 -338.58005 0 357500 -338.58005 -338.58005 1.0868618e-08 3.6060928e-09 1.5184738e-08 1.3815023e-08 -338.58005 0 357569 -338.58005 -338.58005 8.1095715e-09 4.5108174e-09 2.947665e-09 1.6870232e-08 -338.58005 0 Loop time of 49.3375 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.576240118 -338.580054274 -338.580054274 Force two-norm initial, final = 0.956903 2.17718e-11 Force max component initial, final = 0.873962 2.00367e-11 Final line search alpha, max atom move = 1 2.00367e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.381 | 44.381 | 44.381 | 0.0 | 89.95 Neigh | 2.0815 | 2.0815 | 2.0815 | 0.0 | 4.22 Comm | 0.87533 | 0.87533 | 0.87533 | 0.0 | 1.77 Output | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.00 Modify | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 0.01 Other | | 1.995 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357569 -338.45723 -338.45723 153.88806 -289.85966 -50.246362 801.77021 -338.45723 0 357600 -338.46124 -338.46124 -4.2075112 20.939904 -23.653277 -9.9091603 -338.46124 0 357700 -338.46161 -338.46161 -5.4194044 0.22752439 -2.9744755 -13.511262 -338.46161 0 357800 -338.46161 -338.46161 1.2389839 0.57742252 2.3787487 0.76078052 -338.46161 0 357900 -338.46161 -338.46161 0.29108306 0.12884098 0.069566918 0.67484127 -338.46161 0 358000 -338.46161 -338.46161 0.084363541 0.061943905 0.096518537 0.09462818 -338.46161 0 358100 -338.46161 -338.46161 0.0034679881 0.00115236 0.0083902033 0.00086140098 -338.46161 0 358200 -338.46161 -338.46161 0.0036509072 0.0056038609 0.0019633915 0.0033854692 -338.46161 0 358300 -338.46161 -338.46161 0.00019597917 0.00014327039 0.0002415018 0.0002031653 -338.46161 0 358386 -338.46161 -338.46161 4.0058768e-07 5.7964637e-07 -8.2659125e-07 1.4487079e-06 -338.46161 0 Loop time of 31.0356 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.457226898 -338.461612563 -338.461612563 Force two-norm initial, final = 1.05219 2.19575e-09 Force max component initial, final = 0.952671 1.721e-09 Final line search alpha, max atom move = 1 1.721e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.106 | 28.106 | 28.106 | 0.0 | 90.56 Neigh | 0.99551 | 0.99551 | 0.99551 | 0.0 | 3.21 Comm | 0.57845 | 0.57845 | 0.57845 | 0.0 | 1.86 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.01 Other | | 1.353 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 358386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358386 -338.33775 -338.33775 156.82592 -320.10727 -30.747957 821.333 -338.33775 0 358400 -338.34144 -338.34144 -2.2200675 23.545578 -50.119986 19.914206 -338.34144 0 358500 -338.34219 -338.34219 -2.3186958 4.1184062 3.586681 -14.661175 -338.34219 0 358600 -338.34221 -338.34221 -4.3834356 -2.5007431 -7.6160421 -3.0335216 -338.34221 0 358700 -338.34221 -338.34221 2.2362022 1.4028281 3.6883384 1.61744 -338.34221 0 358800 -338.34221 -338.34221 -0.017003804 -0.28132479 -0.91965524 1.1499686 -338.34221 0 358900 -338.34221 -338.34221 -0.14313562 -0.25336889 -0.045061508 -0.13097647 -338.34221 0 359000 -338.34221 -338.34221 -0.028362735 -0.11163526 -0.011924882 0.038471937 -338.34221 0 359100 -338.34221 -338.34221 -0.0046252603 0.0083175388 -0.018781541 -0.0034117782 -338.34221 0 359200 -338.34221 -338.34221 -0.00010986816 -9.4328379e-05 -0.00010458878 -0.00013068731 -338.34221 0 359300 -338.34221 -338.34221 3.197428e-08 -1.4813029e-07 2.9257256e-07 -4.851943e-08 -338.34221 0 359400 -338.34221 -338.34221 -1.9347003e-08 -1.7478557e-08 2.7352646e-10 -4.0835978e-08 -338.34221 0 359426 -338.34221 -338.34221 -3.1795066e-08 3.4759298e-10 -4.4986167e-08 -5.0746624e-08 -338.34221 0 Loop time of 39.0798 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.337753493 -338.34221462 -338.34221462 Force two-norm initial, final = 1.08552 8.16946e-11 Force max component initial, final = 0.976147 6.02997e-11 Final line search alpha, max atom move = 1 6.02997e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.501 | 35.501 | 35.501 | 0.0 | 90.84 Neigh | 1.1441 | 1.1441 | 1.1441 | 0.0 | 2.93 Comm | 0.68747 | 0.68747 | 0.68747 | 0.0 | 1.76 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.00 Modify | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 0.01 Other | | 1.744 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359426 -338.22386 -338.22386 151.96893 -326.04981 -14.842558 796.79916 -338.22386 0 359500 -338.22787 -338.22787 -3.7976402 -3.9079553 -14.608529 7.1235638 -338.22787 0 359600 -338.22795 -338.22795 -1.2336253 -1.1155771 3.1234926 -5.7087916 -338.22795 0 359700 -338.22795 -338.22795 0.6125343 2.9805778 1.9350694 -3.0780443 -338.22795 0 359800 -338.22795 -338.22795 -1.9019755 -0.64626929 -2.8288867 -2.2307704 -338.22795 0 359900 -338.22795 -338.22795 -0.059959594 0.057891094 -0.27102372 0.033253845 -338.22795 0 360000 -338.22795 -338.22795 0.0026446771 -0.0050672415 -0.017084896 0.030086168 -338.22795 0 360100 -338.22795 -338.22795 0.0061830402 0.01760104 0.0030610471 -0.0021129662 -338.22795 0 360200 -338.22795 -338.22795 6.1325086e-05 -3.7040672e-05 0.00016806682 5.2949104e-05 -338.22795 0 360300 -338.22795 -338.22795 8.7769715e-08 1.1330348e-07 1.1309487e-07 3.6910791e-08 -338.22795 0 360374 -338.22795 -338.22795 5.0650172e-10 4.1490342e-11 -2.5632963e-09 4.0413111e-09 -338.22795 0 Loop time of 35.5936 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.223864094 -338.227953193 -338.227953193 Force two-norm initial, final = 1.05877 6.01092e-12 Force max component initial, final = 0.947224 4.8034e-12 Final line search alpha, max atom move = 1 4.8034e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.365 | 32.365 | 32.365 | 0.0 | 90.93 Neigh | 0.88254 | 0.88254 | 0.88254 | 0.0 | 2.48 Comm | 0.63651 | 0.63651 | 0.63651 | 0.0 | 1.79 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.06 Other | | 1.686 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 360374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360374 -338.1204 -338.1204 138.50533 -311.40977 -5.7476845 732.67344 -338.1204 0 360400 -338.1235 -338.1235 83.943435 205.23272 -85.854025 132.45161 -338.1235 0 360500 -338.12378 -338.12378 3.6849287 3.9644868 2.967423 4.1228764 -338.12378 0 360600 -338.12379 -338.12379 -1.8578707 -1.7354868 -4.527559 0.68943368 -338.12379 0 360700 -338.12379 -338.12379 -0.26003275 -0.46510181 -0.28652875 -0.028467705 -338.12379 0 360800 -338.12379 -338.12379 0.032035456 0.045426513 0.071041321 -0.020361468 -338.12379 0 360900 -338.12379 -338.12379 -0.04959479 0.0024694261 0.037873704 -0.1891275 -338.12379 0 361000 -338.12379 -338.12379 -0.0048832248 -0.0052277574 -0.0049878504 -0.0044340666 -338.12379 0 361100 -338.12379 -338.12379 0.00014326495 -0.0023725926 0.0028564792 -5.4091736e-05 -338.12379 0 361200 -338.12379 -338.12379 3.116871e-07 9.0919444e-07 1.1201201e-06 -1.0942532e-06 -338.12379 0 361300 -338.12379 -338.12379 -8.3223302e-09 -7.5752035e-08 2.5317051e-08 2.5467994e-08 -338.12379 0 361400 -338.12379 -338.12379 4.3867832e-09 8.7185459e-09 1.9043702e-09 2.5374336e-09 -338.12379 0 361408 -338.12379 -338.12379 5.1016127e-10 1.3156128e-09 8.53242e-10 -6.3837102e-10 -338.12379 0 Loop time of 38.7782 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.120398162 -338.123790879 -338.123790879 Force two-norm initial, final = 0.978363 2.59101e-12 Force max component initial, final = 0.871208 1.5651e-12 Final line search alpha, max atom move = 1 1.5651e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.144 | 35.144 | 35.144 | 0.0 | 90.63 Neigh | 1.1598 | 1.1598 | 1.1598 | 0.0 | 2.99 Comm | 0.74865 | 0.74865 | 0.74865 | 0.0 | 1.93 Output | 0.037302 | 0.037302 | 0.037302 | 0.0 | 0.10 Modify | 0.022986 | 0.022986 | 0.022986 | 0.0 | 0.06 Other | | 1.665 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 361408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361408 -338.03097 -338.03097 120.54752 -278.34757 0.12609511 639.86404 -338.03097 0 361500 -338.03348 -338.03348 -4.0465356 3.9909337 0.8546425 -16.985183 -338.03348 0 361600 -338.03351 -338.03351 1.5918133 0.2007194 3.4412111 1.1335095 -338.03351 0 361700 -338.03351 -338.03351 -0.97524898 0.45409252 -2.094654 -1.2851855 -338.03351 0 361800 -338.03351 -338.03351 -0.39193079 -0.1118778 -1.4844492 0.42053467 -338.03351 0 361900 -338.03351 -338.03351 -0.1638679 -0.13725696 -0.29014993 -0.064196807 -338.03351 0 362000 -338.03351 -338.03351 -0.30138943 0.00096682974 -0.40108737 -0.50404776 -338.03351 0 362100 -338.03351 -338.03351 -0.1312478 -0.21711995 -0.16048851 -0.016134926 -338.03351 0 362200 -338.03351 -338.03351 0.0010249627 -0.00088153596 0.013511771 -0.0095553472 -338.03351 0 362265 -338.03351 -338.03351 -0.00015635309 -0.0024922214 0.00059122661 0.0014319356 -338.03351 0 Loop time of 32.778 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.030969106 -338.033514557 -338.033514557 Force two-norm initial, final = 0.857088 4.73012e-06 Force max component initial, final = 0.761027 2.96534e-06 Final line search alpha, max atom move = 1 2.96534e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.14 | 29.14 | 29.14 | 0.0 | 88.90 Neigh | 1.4646 | 1.4646 | 1.4646 | 0.0 | 4.47 Comm | 0.7424 | 0.7424 | 0.7424 | 0.0 | 2.26 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.01 Other | | 1.428 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362265 -337.95824 -337.95824 98.175571 -232.71742 3.314705 523.92943 -337.95824 0 362300 -337.95985 -337.95985 0.73209217 19.467688 1.3117708 -18.583183 -337.95985 0 362400 -337.95992 -337.95992 -1.0529718 -3.3286588 -1.4397223 1.6094657 -337.95992 0 362500 -337.95993 -337.95993 -2.6945654 -3.4787574 -2.0104816 -2.5944573 -337.95993 0 362600 -337.95993 -337.95993 -0.65314053 -0.062655056 -1.0679392 -0.82882735 -337.95993 0 362700 -337.95993 -337.95993 -0.020322439 0.14159973 -0.11400091 -0.088566142 -337.95993 0 362724 -337.95993 -337.95993 0.058864111 0.028349523 0.050303619 0.097939192 -337.95993 0 Loop time of 17.3232 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.958235358 -337.9599276 -337.9599276 Force two-norm initial, final = 0.70393 0.000141027 Force max component initial, final = 0.623267 0.000116498 Final line search alpha, max atom move = 1 0.000116498 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 90.89 Neigh | 0.53242 | 0.53242 | 0.53242 | 0.0 | 3.07 Comm | 0.28092 | 0.28092 | 0.28092 | 0.0 | 1.62 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.7628 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362724 -337.90405 -337.90405 71.625162 -177.36056 3.0847937 389.15126 -337.90405 0 362800 -337.90498 -337.90498 -0.3489241 -0.15170449 -1.4174349 0.52236708 -337.90498 0 362900 -337.90499 -337.90499 -0.7310748 -1.3073714 -0.41547462 -0.47037836 -337.90499 0 363000 -337.90499 -337.90499 -0.015553653 -0.13519441 -0.059410829 0.14794428 -337.90499 0 363100 -337.90499 -337.90499 0.27378974 0.36719079 0.50375092 -0.04957248 -337.90499 0 363200 -337.90499 -337.90499 0.015266771 -0.037230979 -0.041218574 0.12424987 -337.90499 0 363300 -337.90499 -337.90499 0.043925455 0.098529148 0.041559209 -0.0083119933 -337.90499 0 363400 -337.90499 -337.90499 0.097834615 0.1529459 0.065162559 0.075395386 -337.90499 0 363500 -337.90499 -337.90499 0.001404072 0.016583676 -0.0098596655 -0.0025117949 -337.90499 0 363600 -337.90499 -337.90499 -0.0043085042 -0.0065732113 0.0034319632 -0.0097842645 -337.90499 0 363700 -337.90499 -337.90499 0.00011649588 -0.0019546109 0.0015990012 0.00070509739 -337.90499 0 363800 -337.90499 -337.90499 -0.00075810259 -0.00076843459 -0.00073415217 -0.00077172102 -337.90499 0 363900 -337.90499 -337.90499 2.5259067e-07 2.0705408e-07 3.094053e-07 2.4131262e-07 -337.90499 0 364000 -337.90499 -337.90499 -2.8125364e-08 -2.9961118e-08 -4.1634119e-08 -1.2780856e-08 -337.90499 0 364003 -337.90499 -337.90499 5.7540754e-09 5.2867344e-09 8.9310217e-09 3.0444702e-09 -337.90499 0 Loop time of 47.0504 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.904054635 -337.904994795 -337.904994795 Force two-norm initial, final = 0.525187 2.04105e-11 Force max component initial, final = 0.463014 1.0627e-11 Final line search alpha, max atom move = 1 1.0627e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.553 | 43.553 | 43.553 | 0.0 | 92.57 Neigh | 0.65618 | 0.65618 | 0.65618 | 0.0 | 1.39 Comm | 0.84214 | 0.84214 | 0.84214 | 0.0 | 1.79 Output | 0.021164 | 0.021164 | 0.021164 | 0.0 | 0.04 Modify | 0.0032027 | 0.0032027 | 0.0032027 | 0.0 | 0.01 Other | | 1.975 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 51 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 : 364003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364003 -337.86963 -337.86963 46.310537 -112.27323 3.1267462 248.07809 -337.86963 0 364100 -337.87002 -337.87002 -0.068017452 0.22513817 -1.5581931 1.1290026 -337.87002 0 364200 -337.87002 -337.87002 -0.45684904 -0.81185006 -0.67396389 0.11526684 -337.87002 0 364300 -337.87002 -337.87002 -0.008182846 0.12138105 -0.61327765 0.46734806 -337.87002 0 364400 -337.87002 -337.87002 0.017773719 0.0059378343 0.094844146 -0.047460822 -337.87002 0 364500 -337.87002 -337.87002 -0.012877024 -0.046284049 -0.033112202 0.040765178 -337.87002 0 364600 -337.87002 -337.87002 0.037102184 0.064699432 0.080268137 -0.033661018 -337.87002 0 364700 -337.87002 -337.87002 0.0038854162 0.0061536861 -0.0033413845 0.0088439469 -337.87002 0 364745 -337.87002 -337.87002 0.0021514919 0.00072249044 -0.0043633754 0.010095361 -337.87002 0 Loop time of 27.3331 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.869633406 -337.870020344 -337.870020344 Force two-norm initial, final = 0.334536 1.35798e-05 Force max component initial, final = 0.295202 1.20125e-05 Final line search alpha, max atom move = 1 1.20125e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.309 | 25.309 | 25.309 | 0.0 | 92.59 Neigh | 0.42415 | 0.42415 | 0.42415 | 0.0 | 1.55 Comm | 0.48493 | 0.48493 | 0.48493 | 0.0 | 1.77 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 1.113 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 364745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364745 -337.8557 -337.8557 17.603435 -47.87203 1.1269855 99.555351 -337.8557 0 364800 -337.85577 -337.85577 -0.16925579 3.2052202 -7.3352028 3.6222152 -337.85577 0 364900 -337.85578 -337.85578 0.18021478 0.10034399 0.074145332 0.36615502 -337.85578 0 365000 -337.85578 -337.85578 0.095100542 0.13772666 0.1901768 -0.042601833 -337.85578 0 365063 -337.85578 -337.85578 -0.0046980745 -0.031203203 -0.015668267 0.032777246 -337.85578 0 Loop time of 11.9348 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.855703223 -337.855775346 -337.855775346 Force two-norm initial, final = 0.136283 6.69114e-05 Force max component initial, final = 0.118476 3.9006e-05 Final line search alpha, max atom move = 1 3.9006e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 91.35 Neigh | 0.32238 | 0.32238 | 0.32238 | 0.0 | 2.70 Comm | 0.30366 | 0.30366 | 0.30366 | 0.0 | 2.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.4052 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365063 -337.86253 -337.86253 -9.821612 19.898088 -0.81735228 -48.545571 -337.86253 0 365100 -337.86255 -337.86255 -0.86705708 2.0479864 -0.28503501 -4.3641227 -337.86255 0 365200 -337.86255 -337.86255 -0.022594941 -0.65976167 1.0990375 -0.50706065 -337.86255 0 365300 -337.86255 -337.86255 -0.28323869 -0.42931588 0.63140979 -1.05181 -337.86255 0 365400 -337.86255 -337.86255 0.13979379 -0.55227099 1.0103872 -0.038734824 -337.86255 0 365500 -337.86255 -337.86255 -0.022293337 0.088384657 -0.12932883 -0.025935843 -337.86255 0 365600 -337.86255 -337.86255 0.018560714 0.017552045 0.026340638 0.011789459 -337.86255 0 365645 -337.86255 -337.86255 -0.0066111436 -0.0080290328 -0.015620942 0.0038165439 -337.86255 0 Loop time of 21.3261 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.862527617 -337.862552333 -337.862552333 Force two-norm initial, final = 0.0658299 3.28278e-05 Force max component initial, final = 0.0577738 1.85902e-05 Final line search alpha, max atom move = 1 1.85902e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.869 | 19.869 | 19.869 | 0.0 | 93.17 Neigh | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.56 Comm | 0.32994 | 0.32994 | 0.32994 | 0.0 | 1.55 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.01 Other | | 1.006 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365645 -337.88998 -337.88998 -36.985704 85.616476 -2.7039525 -193.86964 -337.88998 0 365700 -337.89022 -337.89022 0.78872804 -10.30238 5.3004308 7.3681335 -337.89022 0 365800 -337.89023 -337.89023 -2.0647795 -4.4058773 -2.2552095 0.4667482 -337.89023 0 365900 -337.89023 -337.89023 0.63182411 -0.25197794 1.3404012 0.80704903 -337.89023 0 366000 -337.89023 -337.89023 -0.43684887 -0.47148227 -0.30479888 -0.53426547 -337.89023 0 366100 -337.89023 -337.89023 -0.026925423 -0.046075611 -0.0015225045 -0.033178154 -337.89023 0 366200 -337.89023 -337.89023 -0.003901823 -0.025933536 -0.017113779 0.031341846 -337.89023 0 366300 -337.89023 -337.89023 -0.0024950643 0.013740781 -0.003171099 -0.018054875 -337.89023 0 366400 -337.89023 -337.89023 -0.0097700451 -0.015954738 0.029325562 -0.042680959 -337.89023 0 366500 -337.89023 -337.89023 0.0010757128 0.0020966212 0.0016084706 -0.00047795333 -337.89023 0 366600 -337.89023 -337.89023 0.00038808758 0.00046918901 0.002915996 -0.0022209223 -337.89023 0 366700 -337.89023 -337.89023 0.00064778028 6.6930997e-05 -0.0010795571 0.002955967 -337.89023 0 366717 -337.89023 -337.89023 -0.00064014974 -0.00060645242 -0.00062901912 -0.00068497767 -337.89023 0 Loop time of 39.4111 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.889983892 -337.890227294 -337.890227294 Force two-norm initial, final = 0.2605 1.35313e-06 Force max component initial, final = 0.230719 8.15199e-07 Final line search alpha, max atom move = 1 8.15199e-07 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.847 | 36.847 | 36.847 | 0.0 | 93.49 Neigh | 0.26851 | 0.26851 | 0.26851 | 0.0 | 0.68 Comm | 0.64337 | 0.64337 | 0.64337 | 0.0 | 1.63 Output | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.05 Modify | 0.0027478 | 0.0027478 | 0.0027478 | 0.0 | 0.01 Other | | 1.629 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 366717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366717 -337.9375 -337.9375 -62.501464 148.6932 -3.676623 -332.52097 -337.9375 0 366800 -337.93818 -337.93818 -5.5190384 -8.2985561 -3.6231418 -4.6354173 -337.93818 0 366900 -337.9382 -337.9382 -0.27232048 -0.16876709 -2.0439416 1.3957473 -337.9382 0 367000 -337.9382 -337.9382 -0.19460375 -0.13655671 -0.62761059 0.18035605 -337.9382 0 367100 -337.9382 -337.9382 -0.12187751 -0.19760521 0.11089299 -0.27892029 -337.9382 0 367200 -337.9382 -337.9382 -0.00076586659 -0.0028778782 -0.00083222418 0.0014125026 -337.9382 0 367300 -337.9382 -337.9382 0.0051694911 -0.0082344649 0.0071134918 0.016629446 -337.9382 0 367400 -337.9382 -337.9382 0.00088979398 0.0017266155 0.0018824853 -0.00093971887 -337.9382 0 367500 -337.9382 -337.9382 -6.051043e-07 1.7607727e-07 1.4078132e-07 -2.1321715e-06 -337.9382 0 367600 -337.9382 -337.9382 1.3135971e-08 9.5839956e-09 1.2034385e-08 1.7789532e-08 -337.9382 0 367676 -337.9382 -337.9382 2.0109602e-09 6.1076076e-10 -4.3185567e-10 5.8539756e-09 -337.9382 0 Loop time of 35.4789 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.937496208 -337.93820222 -337.93820222 Force two-norm initial, final = 0.447307 1.0255e-11 Force max component initial, final = 0.395698 6.96658e-12 Final line search alpha, max atom move = 1 6.96658e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.512 | 32.512 | 32.512 | 0.0 | 91.64 Neigh | 0.70958 | 0.70958 | 0.70958 | 0.0 | 2.00 Comm | 0.62094 | 0.62094 | 0.62094 | 0.0 | 1.75 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0024242 | 0.0024242 | 0.0024242 | 0.0 | 0.01 Other | | 1.634 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 367676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367676 -338.00401 -338.00401 -84.449582 208.06857 -2.1741381 -459.24318 -338.00401 0 367700 -338.00521 -338.00521 -0.35299721 -37.011953 8.398867 27.554094 -338.00521 0 367800 -338.00537 -338.00537 -1.7863702 -0.36594914 -2.7340093 -2.2591522 -338.00537 0 367900 -338.00537 -338.00537 -1.3562996 -1.2085594 -1.6383188 -1.2220204 -338.00537 0 368000 -338.00537 -338.00537 -0.50435129 -0.16659456 -0.54325186 -0.80320744 -338.00537 0 368100 -338.00537 -338.00537 -0.22585108 -0.2370598 -0.26954063 -0.1709528 -338.00537 0 368200 -338.00537 -338.00537 -0.11168056 -0.089303612 -0.27139565 0.025657598 -338.00537 0 368300 -338.00537 -338.00537 -0.0030655998 -0.046773654 -0.015518208 0.053095063 -338.00537 0 368400 -338.00537 -338.00537 0.083561204 0.036697961 0.11607285 0.097912797 -338.00537 0 368500 -338.00537 -338.00537 0.026271696 0.035156618 0.017584675 0.026073794 -338.00537 0 368600 -338.00537 -338.00537 0.019582588 0.013487775 0.043414995 0.0018449926 -338.00537 0 368700 -338.00537 -338.00537 0.012288397 0.0090122264 0.020960463 0.0068925008 -338.00537 0 368800 -338.00537 -338.00537 6.7210572e-06 -0.00012963876 -0.00014054531 0.00029034724 -338.00537 0 368900 -338.00537 -338.00537 -3.6688835e-08 -1.4717062e-08 -5.0902904e-08 -4.444654e-08 -338.00537 0 368951 -338.00537 -338.00537 -2.1673412e-08 -1.3437324e-08 -2.3098131e-08 -2.8484783e-08 -338.00537 0 Loop time of 46.842 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.004005902 -338.005371023 -338.005371023 Force two-norm initial, final = 0.619034 5.41426e-11 Force max component initial, final = 0.546434 3.38957e-11 Final line search alpha, max atom move = 1 3.38957e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.274 | 43.274 | 43.274 | 0.0 | 92.38 Neigh | 0.55076 | 0.55076 | 0.55076 | 0.0 | 1.18 Comm | 0.94935 | 0.94935 | 0.94935 | 0.0 | 2.03 Output | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.00 Modify | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.01 Other | | 2.064 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 368951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368951 -338.08787 -338.08787 -108.0991 251.25168 -0.77122889 -574.77776 -338.08787 0 369000 -338.0899 -338.0899 -30.229032 16.118066 -70.842613 -35.96255 -338.0899 0 369100 -338.09003 -338.09003 1.7717619 -0.51318633 -1.9723321 7.8008042 -338.09003 0 369200 -338.09003 -338.09003 2.3393692 0.98269994 3.6458452 2.3895626 -338.09003 0 369300 -338.09003 -338.09003 0.99434313 1.4538982 0.475042 1.0540892 -338.09003 0 369400 -338.09003 -338.09003 -0.076175051 -0.044059903 -0.1220221 -0.062443148 -338.09003 0 369500 -338.09003 -338.09003 0.015922758 0.07875034 0.0032101043 -0.034192169 -338.09003 0 369600 -338.09003 -338.09003 -0.042154032 -0.044051079 -0.0097958474 -0.07261517 -338.09003 0 369700 -338.09003 -338.09003 4.588002e-05 0.0017981636 -0.0015259883 -0.00013453529 -338.09003 0 369800 -338.09003 -338.09003 -7.087652e-10 -7.7277694e-07 -9.6897617e-07 1.7396268e-06 -338.09003 0 369900 -338.09003 -338.09003 -5.4824795e-09 -5.0792894e-09 3.5024859e-09 -1.4870635e-08 -338.09003 0 369915 -338.09003 -338.09003 2.2548442e-09 -3.3650798e-09 3.0607566e-10 9.8235368e-09 -338.09003 0 Loop time of 35.8141 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.087869433 -338.09002934 -338.09002934 Force two-norm initial, final = 0.770278 1.57442e-11 Force max component initial, final = 0.683798 1.16881e-11 Final line search alpha, max atom move = 1 1.16881e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.808 | 32.808 | 32.808 | 0.0 | 91.61 Neigh | 0.80238 | 0.80238 | 0.80238 | 0.0 | 2.24 Comm | 0.83358 | 0.83358 | 0.83358 | 0.0 | 2.33 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.06 Other | | 1.347 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 369915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369915 -338.18673 -338.18673 -124.4939 288.38958 4.0779094 -665.9492 -338.18673 0 370000 -338.18964 -338.18964 2.8379348 47.02633 -28.784301 -9.7282248 -338.18964 0 370100 -338.1897 -338.1897 -1.3688251 -0.7802139 -2.40102 -0.92524131 -338.1897 0 370200 -338.1897 -338.1897 -0.91867795 -2.0410434 -1.4171849 0.70219445 -338.1897 0 370300 -338.1897 -338.1897 -1.5753364 -2.251288 -1.4199246 -1.0547967 -338.1897 0 370400 -338.1897 -338.1897 -0.11588805 0.27097305 -0.24981511 -0.3688221 -338.1897 0 370500 -338.1897 -338.1897 0.13164866 0.098539182 -0.0002541752 0.29666097 -338.1897 0 370600 -338.1897 -338.1897 0.019010838 0.02175268 0.019726439 0.015553394 -338.1897 0 370700 -338.1897 -338.1897 0.00074955256 0.00038885941 0.0031496027 -0.0012898045 -338.1897 0 370800 -338.1897 -338.1897 -0.00019318006 -3.5991041e-05 0.0056179314 -0.0061614806 -338.1897 0 370900 -338.1897 -338.1897 -0.0010391823 -0.00073413755 0.00036806396 -0.0027514732 -338.1897 0 371000 -338.1897 -338.1897 0.003553369 0.0024233424 0.0044187932 0.0038179714 -338.1897 0 371100 -338.1897 -338.1897 6.3254722e-08 6.1458718e-08 7.7588271e-08 5.0717177e-08 -338.1897 0 371200 -338.1897 -338.1897 -1.377236e-08 -1.0763898e-08 8.2907222e-09 -3.8843904e-08 -338.1897 0 371300 -338.1897 -338.1897 -2.0012241e-09 -8.6328618e-09 -3.7097159e-09 6.3389054e-09 -338.1897 0 371343 -338.1897 -338.1897 -8.699791e-10 -1.3682589e-09 -1.3062209e-09 6.4542574e-11 -338.1897 0 Loop time of 52.7249 on 1 procs for 1428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.186730168 -338.189702172 -338.189702172 Force two-norm initial, final = 0.891464 3.24179e-12 Force max component initial, final = 0.792108 1.62673e-12 Final line search alpha, max atom move = 1 1.62673e-12 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.681 | 48.681 | 48.681 | 0.0 | 92.33 Neigh | 0.91871 | 0.91871 | 0.91871 | 0.0 | 1.74 Comm | 1.0347 | 1.0347 | 1.0347 | 0.0 | 1.96 Output | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.08 Modify | 0.0036476 | 0.0036476 | 0.0036476 | 0.0 | 0.01 Other | | 2.045 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 371343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371343 -338.29727 -338.29727 -139.36874 304.15186 12.249113 -734.50718 -338.29727 0 371400 -338.30074 -338.30074 37.291888 70.679949 66.93866 -25.742944 -338.30074 0 371500 -338.30095 -338.30095 -2.3581195 3.449985 3.8445728 -14.368916 -338.30095 0 371600 -338.30096 -338.30096 -0.96023564 -2.388998 0.56248821 -1.0541971 -338.30096 0 371700 -338.30096 -338.30096 0.42219293 0.75523086 0.073794479 0.43755345 -338.30096 0 371800 -338.30096 -338.30096 0.52055559 0.929224 0.50739265 0.12505012 -338.30096 0 371900 -338.30096 -338.30096 -0.011127139 0.16017272 0.0052872758 -0.19884141 -338.30096 0 372000 -338.30096 -338.30096 -0.013154321 -0.034524106 -0.028509236 0.023570377 -338.30096 0 372100 -338.30096 -338.30096 -0.012299418 0.012665017 -0.058480107 0.0089168363 -338.30096 0 372200 -338.30096 -338.30096 -5.4614015e-05 0.00011398099 7.0172805e-06 -0.00028484032 -338.30096 0 372300 -338.30096 -338.30096 9.6368087e-07 -1.0930182e-06 2.5295472e-06 1.4545136e-06 -338.30096 0 372400 -338.30096 -338.30096 -6.068669e-08 -5.3472005e-08 -6.2918105e-08 -6.5669962e-08 -338.30096 0 372430 -338.30096 -338.30096 -7.0805472e-10 -8.7063155e-10 -2.6791221e-09 1.4255895e-09 -338.30096 0 Loop time of 40.854 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.297267267 -338.30096297 -338.30096297 Force two-norm initial, final = 0.97715 6.37888e-12 Force max component initial, final = 0.87346 3.18545e-12 Final line search alpha, max atom move = 1 3.18545e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.234 | 37.234 | 37.234 | 0.0 | 91.14 Neigh | 1.3229 | 1.3229 | 1.3229 | 0.0 | 3.24 Comm | 0.67751 | 0.67751 | 0.67751 | 0.0 | 1.66 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0027397 | 0.0027397 | 0.0027397 | 0.0 | 0.01 Other | | 1.616 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372430 -338.41512 -338.41512 -146.03753 306.78021 22.95694 -767.84975 -338.41512 0 372500 -338.41914 -338.41914 -3.7515153 -4.1463354 -15.667507 8.5592969 -338.41914 0 372600 -338.41928 -338.41928 0.454674 -6.7440096 6.7276009 1.3804307 -338.41928 0 372700 -338.41928 -338.41928 0.84600383 1.8749938 -0.32995039 0.99296811 -338.41928 0 372800 -338.41928 -338.41928 0.89516471 0.35438231 0.71153938 1.6195725 -338.41928 0 372900 -338.41928 -338.41928 -0.11184863 -0.42497595 -0.29869348 0.38812355 -338.41928 0 373000 -338.41928 -338.41928 0.092936784 0.021567504 -0.051315237 0.30855808 -338.41928 0 373100 -338.41928 -338.41928 -0.13867128 -0.15790876 0.034822954 -0.29292804 -338.41928 0 373200 -338.41928 -338.41928 -0.020738532 0.0017568021 -0.032190982 -0.031781417 -338.41928 0 373300 -338.41928 -338.41928 -0.013804923 -0.0090403473 -0.025491894 -0.0068825271 -338.41928 0 373400 -338.41928 -338.41928 -0.0094616748 -0.016793506 -0.0010737716 -0.010517747 -338.41928 0 373500 -338.41928 -338.41928 0.0024732388 0.00082823856 0.0023832618 0.0042082162 -338.41928 0 373600 -338.41928 -338.41928 -0.00085355617 0.00065657239 -0.00075160857 -0.0024656323 -338.41928 0 373700 -338.41928 -338.41928 2.6151145e-05 -0.00010961629 -2.0434743e-05 0.00020850447 -338.41928 0 373800 -338.41928 -338.41928 -9.9272423e-06 -3.0777941e-05 4.0384849e-05 -3.9388635e-05 -338.41928 0 373900 -338.41928 -338.41928 2.4211814e-06 2.666673e-06 2.779032e-06 1.8178393e-06 -338.41928 0 373975 -338.41928 -338.41928 8.6503372e-10 2.0992784e-09 8.0969477e-09 -7.6011249e-09 -338.41928 0 Loop time of 57.4505 on 1 procs for 1545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.415123127 -338.419281471 -338.419281471 Force two-norm initial, final = 1.01735 1.57345e-11 Force max component initial, final = 0.912888 9.62478e-12 Final line search alpha, max atom move = 1 9.62478e-12 Iterations, force evaluations = 1545 3090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.716 | 52.716 | 52.716 | 0.0 | 91.76 Neigh | 1.2024 | 1.2024 | 1.2024 | 0.0 | 2.09 Comm | 1.1555 | 1.1555 | 1.1555 | 0.0 | 2.01 Output | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.00 Modify | 0.0039775 | 0.0039775 | 0.0039775 | 0.0 | 0.01 Other | | 2.372 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 373975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373975 -338.53467 -338.53467 -146.08217 286.88581 41.009217 -766.14153 -338.53467 0 374000 -338.53828 -338.53828 38.98334 98.991236 49.141083 -31.182299 -338.53828 0 374100 -338.53887 -338.53887 13.103393 -7.3758232 36.4596 10.226403 -338.53887 0 374200 -338.53892 -338.53892 -0.04791526 -0.91834178 -1.0244287 1.7990247 -338.53892 0 374300 -338.53893 -338.53893 -0.29548489 0.47806262 0.22848301 -1.5930003 -338.53893 0 374400 -338.53893 -338.53893 0.60324201 0.78343424 -1.1114986 2.1377904 -338.53893 0 374500 -338.53893 -338.53893 0.037816681 -0.10907178 -0.0094221624 0.23194398 -338.53893 0 374600 -338.53893 -338.53893 0.0517687 0.044760211 0.084243373 0.026302515 -338.53893 0 374700 -338.53893 -338.53893 0.00096800455 -0.0040528295 0.0014423281 0.005514515 -338.53893 0 374800 -338.53893 -338.53893 1.2515149e-06 2.2201634e-06 2.0102328e-06 -4.758516e-07 -338.53893 0 374893 -338.53893 -338.53893 -1.2868996e-08 1.3587853e-08 -2.5378445e-08 -2.6816396e-08 -338.53893 0 Loop time of 34.9142 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.534672686 -338.538927117 -338.538927117 Force two-norm initial, final = 1.00827 4.80348e-11 Force max component initial, final = 0.910633 3.18806e-11 Final line search alpha, max atom move = 1 3.18806e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.033 | 31.033 | 31.033 | 0.0 | 88.88 Neigh | 1.6736 | 1.6736 | 1.6736 | 0.0 | 4.79 Comm | 0.67747 | 0.67747 | 0.67747 | 0.0 | 1.94 Output | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.06 Modify | 0.043064 | 0.043064 | 0.043064 | 0.0 | 0.12 Other | | 1.466 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 140 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 : 374893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374893 -338.6493 -338.6493 -137.71058 245.09269 62.562045 -720.78648 -338.6493 0 374900 -338.65181 -338.65181 61.133129 -6.0116228 65.945137 123.46587 -338.65181 0 375000 -338.65313 -338.65313 -1.0938461 1.0322934 1.8390833 -6.1529149 -338.65313 0 375100 -338.65317 -338.65317 1.1040352 3.6779027 -0.20323638 -0.16256064 -338.65317 0 375200 -338.65317 -338.65317 0.8404424 -1.4090928 2.3233683 1.6070517 -338.65317 0 375300 -338.65318 -338.65318 -0.13252482 -0.076554752 -0.14870543 -0.17231429 -338.65318 0 375400 -338.65318 -338.65318 0.13250017 0.11352252 0.13765027 0.14632772 -338.65318 0 375500 -338.65318 -338.65318 0.040681674 0.037985194 0.047284185 0.036775643 -338.65318 0 375600 -338.65318 -338.65318 0.00021536963 0.0099379756 -0.0017664839 -0.0075253828 -338.65318 0 375700 -338.65318 -338.65318 -6.5299892e-06 -4.3250469e-06 -4.8532152e-06 -1.0411705e-05 -338.65318 0 375770 -338.65318 -338.65318 -2.0367031e-08 -3.2006022e-08 -2.2000503e-08 -7.0945672e-09 -338.65318 0 Loop time of 32.8436 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.649301741 -338.653175486 -338.653175486 Force two-norm initial, final = 0.941371 5.87172e-11 Force max component initial, final = 0.856514 3.80148e-11 Final line search alpha, max atom move = 1 3.80148e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.567 | 29.567 | 29.567 | 0.0 | 90.02 Neigh | 0.99026 | 0.99026 | 0.99026 | 0.0 | 3.02 Comm | 0.73139 | 0.73139 | 0.73139 | 0.0 | 2.23 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.042957 | 0.042957 | 0.042957 | 0.0 | 0.13 Other | | 1.512 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375770 -338.75158 -338.75158 -123.32333 178.32976 87.011508 -635.31126 -338.75158 0 375800 -338.75431 -338.75431 103.02041 100.03927 3.1613473 205.8606 -338.75431 0 375900 -338.75464 -338.75464 0.66047385 -5.7945302 7.0711554 0.70479635 -338.75464 0 376000 -338.75465 -338.75465 0.67869914 -0.2291028 2.6057312 -0.34053094 -338.75465 0 376100 -338.75465 -338.75465 0.19947954 -0.55184841 0.55867018 0.59161685 -338.75465 0 376200 -338.75465 -338.75465 0.05558656 -0.16865617 0.26021272 0.075203128 -338.75465 0 376300 -338.75465 -338.75465 -0.013032627 -0.0071951309 0.015850425 -0.047753175 -338.75465 0 376400 -338.75465 -338.75465 0.015890427 0.022293048 0.0040953297 0.021282904 -338.75465 0 376500 -338.75465 -338.75465 7.7899779e-08 6.1981199e-05 -7.7578533e-05 1.5831034e-05 -338.75465 0 376600 -338.75465 -338.75465 -4.3230449e-08 -1.6410387e-06 5.2393716e-07 9.8741023e-07 -338.75465 0 376606 -338.75465 -338.75465 7.4137189e-07 8.3034782e-07 -4.2395143e-07 1.8177193e-06 -338.75465 0 Loop time of 31.2695 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.751584062 -338.754653289 -338.754653289 Force two-norm initial, final = 0.821152 2.94944e-09 Force max component initial, final = 0.754777 2.15998e-09 Final line search alpha, max atom move = 1 2.15998e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.207 | 28.207 | 28.207 | 0.0 | 90.21 Neigh | 0.97511 | 0.97511 | 0.97511 | 0.0 | 3.12 Comm | 0.59074 | 0.59074 | 0.59074 | 0.0 | 1.89 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.494 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376606 -338.83421 -338.83421 -99.085341 92.499422 116.67679 -506.43223 -338.83421 0 376700 -338.83616 -338.83616 3.5231774 15.574315 7.2243128 -12.229095 -338.83616 0 376800 -338.83621 -338.83621 -3.7690366 -7.4066974 -6.1596596 2.2592472 -338.83621 0 376900 -338.83621 -338.83621 -0.92939325 -2.3117272 -0.78293765 0.30648507 -338.83621 0 377000 -338.83621 -338.83621 -0.28145631 -0.30393666 -0.7127436 0.17231132 -338.83621 0 377100 -338.83621 -338.83621 -0.26870287 -0.50892422 0.50668133 -0.80386573 -338.83621 0 377200 -338.83621 -338.83621 0.16604191 0.017074104 0.016846822 0.46420481 -338.83621 0 377300 -338.83621 -338.83621 0.023936235 0.047603157 0.12971379 -0.10550825 -338.83621 0 377400 -338.83621 -338.83621 -0.04294066 -0.25368911 -0.18250572 0.30737285 -338.83621 0 377500 -338.83621 -338.83621 0.1100461 0.13238368 0.10276952 0.094985096 -338.83621 0 377600 -338.83621 -338.83621 -0.0065306837 -0.060506098 0.010851677 0.03006237 -338.83621 0 377700 -338.83621 -338.83621 -0.024278346 -0.10795069 -0.028681781 0.063797437 -338.83621 0 377800 -338.83621 -338.83621 7.3153715e-05 0.0011993298 -0.0026793555 0.0016994868 -338.83621 0 377900 -338.83621 -338.83621 3.5275977e-05 0.00010817333 -1.464888e-05 1.2303485e-05 -338.83621 0 378000 -338.83621 -338.83621 -1.1898418e-06 -8.8026872e-07 -6.575376e-07 -2.0317192e-06 -338.83621 0 378100 -338.83621 -338.83621 3.1622622e-08 1.0713407e-07 9.6419877e-08 -1.0868608e-07 -338.83621 0 378200 -338.83621 -338.83621 -7.7905607e-09 -9.4195993e-09 -9.9736115e-09 -3.9784714e-09 -338.83621 0 378221 -338.83621 -338.83621 -9.8703063e-10 -2.929692e-09 -7.669983e-09 7.6385831e-09 -338.83621 0 Loop time of 61.0082 on 1 procs for 1615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.834209765 -338.836208963 -338.836208963 Force two-norm initial, final = 0.651894 1.36451e-11 Force max component initial, final = 0.601549 9.10867e-12 Final line search alpha, max atom move = 1 9.10867e-12 Iterations, force evaluations = 1615 3230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.725 | 54.725 | 54.725 | 0.0 | 89.70 Neigh | 2.5212 | 2.5212 | 2.5212 | 0.0 | 4.13 Comm | 1.2359 | 1.2359 | 1.2359 | 0.0 | 2.03 Output | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.00 Modify | 0.024581 | 0.024581 | 0.024581 | 0.0 | 0.04 Other | | 2.501 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 210 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378221 -338.89108 -338.89108 -67.838298 -5.4792243 147.4247 -345.46037 -338.89108 0 378300 -338.89199 -338.89199 -7.2205287 7.1113315 -6.9045961 -21.868321 -338.89199 0 378400 -338.89203 -338.89203 0.34165071 2.3346988 -7.3321483 6.0224017 -338.89203 0 378500 -338.89203 -338.89203 1.7721247 2.6281614 1.9071959 0.78101674 -338.89203 0 378600 -338.89203 -338.89203 0.14047871 0.081000592 0.12125719 0.21917835 -338.89203 0 378700 -338.89203 -338.89203 -0.029840538 -0.026136414 -0.02623411 -0.03715109 -338.89203 0 378800 -338.89203 -338.89203 -0.011132641 -0.01726662 -0.018294924 0.002163622 -338.89203 0 378900 -338.89203 -338.89203 -0.017673196 -0.013028208 -0.028213896 -0.011777483 -338.89203 0 379000 -338.89203 -338.89203 -0.0012530879 0.0052938199 0.0037387185 -0.012791802 -338.89203 0 379067 -338.89203 -338.89203 -9.3325051e-05 0.0014212911 0.0002421582 -0.0019434244 -338.89203 0 Loop time of 31.6204 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891079863 -338.89203025 -338.89203025 Force two-norm initial, final = 0.462789 3.09764e-06 Force max component initial, final = 0.410282 2.30838e-06 Final line search alpha, max atom move = 1 2.30838e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.847 | 28.847 | 28.847 | 0.0 | 91.23 Neigh | 0.82662 | 0.82662 | 0.82662 | 0.0 | 2.61 Comm | 0.57227 | 0.57227 | 0.57227 | 0.0 | 1.81 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.372 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379067 -338.91861 -338.91861 -33.385461 -111.61884 176.45517 -164.99271 -338.91861 0 379100 -338.91885 -338.91885 2.8072213 2.7574046 4.0749952 1.589264 -338.91885 0 379200 -338.91887 -338.91887 0.83630822 2.1097551 1.0395043 -0.64033472 -338.91887 0 379300 -338.91887 -338.91887 1.3047118 0.92886912 0.64608735 2.3391789 -338.91887 0 379400 -338.91887 -338.91887 0.11338306 -0.34526976 -0.024625118 0.71004405 -338.91887 0 379500 -338.91887 -338.91887 -0.010500796 -0.04359472 0.0061417282 0.0059506031 -338.91887 0 379600 -338.91887 -338.91887 0.014969852 -0.0019588367 -0.01070192 0.057570314 -338.91887 0 379700 -338.91887 -338.91887 0.019774814 0.00046918847 0.029621357 0.029233897 -338.91887 0 379800 -338.91887 -338.91887 -0.00031096655 -0.00020693697 -0.00030441466 -0.00042154801 -338.91887 0 379900 -338.91887 -338.91887 -3.5374768e-06 -3.7340518e-06 -3.5240644e-06 -3.3543142e-06 -338.91887 0 380000 -338.91887 -338.91887 -1.4806939e-08 -1.4874047e-08 -1.4187778e-08 -1.5358993e-08 -338.91887 0 380007 -338.91887 -338.91887 -6.5549555e-09 -5.8105721e-08 6.3995612e-08 -2.5554757e-08 -338.91887 0 Loop time of 34.4906 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.918612022 -338.918865865 -338.918865865 Force two-norm initial, final = 0.321888 1.07566e-10 Force max component initial, final = 0.209544 7.59803e-11 Final line search alpha, max atom move = 1 7.59803e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.037 | 32.037 | 32.037 | 0.0 | 92.89 Neigh | 0.33175 | 0.33175 | 0.33175 | 0.0 | 0.96 Comm | 0.65687 | 0.65687 | 0.65687 | 0.0 | 1.90 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.00 Modify | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.01 Other | | 1.462 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380007 -338.91666 -338.91666 2.1751966 -210.14235 200.81085 15.857093 -338.91666 0 380100 -338.91673 -338.91673 2.1876969 1.0973283 5.2376711 0.22809117 -338.91673 0 380200 -338.91673 -338.91673 0.20521104 0.61692672 -0.51933527 0.51804166 -338.91673 0 380300 -338.91673 -338.91673 -0.20071483 -0.72421364 -0.33508333 0.4571525 -338.91673 0 380400 -338.91673 -338.91673 -0.14125641 -0.14898432 -0.16204546 -0.11273945 -338.91673 0 380500 -338.91673 -338.91673 -0.0047679965 0.033294988 0.11108876 -0.15868774 -338.91673 0 380600 -338.91673 -338.91673 -0.10781206 -0.059427812 -0.064811253 -0.19919713 -338.91673 0 380700 -338.91673 -338.91673 -0.079431821 -0.03876077 -0.039906486 -0.15962821 -338.91673 0 380761 -338.91673 -338.91673 0.022645643 0.034669215 0.02846421 0.004803504 -338.91673 0 Loop time of 27.5753 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916657325 -338.916729227 -338.916729227 Force two-norm initial, final = 0.346161 5.51998e-05 Force max component initial, final = 0.249537 4.11774e-05 Final line search alpha, max atom move = 1 4.11774e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.373 | 25.373 | 25.373 | 0.0 | 92.01 Neigh | 0.21677 | 0.21677 | 0.21677 | 0.0 | 0.79 Comm | 0.61055 | 0.61055 | 0.61055 | 0.0 | 2.21 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.08 Other | | 1.353 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380761 -338.88861 -338.88861 34.605747 -292.39444 215.63839 180.57328 -338.88861 0 380800 -338.88894 -338.88894 12.621172 19.898137 6.1130382 11.852341 -338.88894 0 380900 -338.88896 -338.88896 0.25454048 -2.8804476 -1.7326857 5.3767547 -338.88896 0 381000 -338.88896 -338.88896 0.39466278 1.3512059 0.69095451 -0.85817203 -338.88896 0 381100 -338.88896 -338.88896 0.23164294 -0.71427613 0.35600238 1.0532026 -338.88896 0 381200 -338.88896 -338.88896 -0.12820105 -0.13162836 -0.078390707 -0.1745841 -338.88896 0 381300 -338.88896 -338.88896 0.0020106347 -0.014222127 0.007298581 0.01295545 -338.88896 0 381400 -338.88896 -338.88896 0.00094931472 -0.00081142478 0.00061038457 0.0030489844 -338.88896 0 381500 -338.88896 -338.88896 -5.9809712e-05 -0.00014328976 -0.0001553927 0.00011925332 -338.88896 0 381600 -338.88896 -338.88896 -1.6945299e-08 -3.3353079e-08 1.0891867e-08 -2.8374686e-08 -338.88896 0 381610 -338.88896 -338.88896 -1.0417375e-08 -6.4205899e-08 1.0942322e-08 2.2011451e-08 -338.88896 0 Loop time of 30.9864 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888609686 -338.888957772 -338.888957772 Force two-norm initial, final = 0.486168 8.9513e-11 Force max component initial, final = 0.34721 7.62704e-11 Final line search alpha, max atom move = 1 7.62704e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.836 | 28.836 | 28.836 | 0.0 | 93.06 Neigh | 0.19807 | 0.19807 | 0.19807 | 0.0 | 0.64 Comm | 0.54506 | 0.54506 | 0.54506 | 0.0 | 1.76 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.07 Other | | 1.384 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381610 -338.84046 -338.84046 60.855769 -346.34803 220.5973 308.31804 -338.84046 0 381700 -338.84127 -338.84127 4.6075998 18.624039 -12.603711 7.8024717 -338.84127 0 381800 -338.84128 -338.84128 -0.28687476 -1.0521115 0.57485287 -0.38336565 -338.84128 0 381900 -338.84128 -338.84128 -0.54039874 -0.25376158 -0.25538178 -1.1120529 -338.84128 0 382000 -338.84128 -338.84128 -0.12428361 -0.12112798 -0.092153884 -0.15956897 -338.84128 0 382100 -338.84128 -338.84128 -0.08580941 -0.14398055 -0.053033123 -0.060414554 -338.84128 0 382200 -338.84128 -338.84128 -0.023085236 0.0087348764 -0.025016778 -0.052973806 -338.84128 0 382300 -338.84128 -338.84128 -0.012719287 -0.027919916 -0.026216841 0.015978896 -338.84128 0 382400 -338.84128 -338.84128 0.0007469921 -0.00017222948 -0.0038938892 0.006307095 -338.84128 0 382500 -338.84128 -338.84128 0.00097060455 0.00062912925 0.0011108793 0.0011718051 -338.84128 0 382600 -338.84128 -338.84128 0.00028020814 0.0004726814 0.00059319002 -0.00022524699 -338.84128 0 382700 -338.84128 -338.84128 7.4505686e-08 -1.5961846e-06 2.0084883e-06 -1.8878667e-07 -338.84128 0 382734 -338.84128 -338.84128 4.6242159e-07 4.5441131e-07 4.6497984e-07 4.6787363e-07 -338.84128 0 Loop time of 41.31 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.840464251 -338.841282584 -338.841282584 Force two-norm initial, final = 0.619536 1.03402e-09 Force max component initial, final = 0.411304 5.55561e-10 Final line search alpha, max atom move = 1 5.55561e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 91.81 Neigh | 0.72782 | 0.72782 | 0.72782 | 0.0 | 1.76 Comm | 0.6934 | 0.6934 | 0.6934 | 0.0 | 1.68 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.039536 | 0.039536 | 0.039536 | 0.0 | 0.10 Other | | 1.923 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382734 -338.78675 -338.78675 66.572999 -9.4874175 -131.75436 340.96078 -338.78675 0 382800 -338.78761 -338.78761 -6.0754663 -13.482758 -0.77286589 -3.9707752 -338.78761 0 382900 -338.78763 -338.78763 0.40115211 2.3264892 -1.547474 0.42444117 -338.78763 0 383000 -338.78763 -338.78763 0.89236362 0.99238179 1.5232678 0.16144127 -338.78763 0 383100 -338.78763 -338.78763 0.10367641 0.048578885 0.060696345 0.20175401 -338.78763 0 383200 -338.78763 -338.78763 0.036620477 0.14092072 -0.045664664 0.014605379 -338.78763 0 383300 -338.78763 -338.78763 0.00079286244 -0.026940506 0.02886467 0.00045442267 -338.78763 0 383400 -338.78763 -338.78763 0.010972587 0.010891382 0.007047667 0.01497871 -338.78763 0 383500 -338.78763 -338.78763 0.0016791416 -0.0012210308 2.6905462e-06 0.0062557651 -338.78763 0 383576 -338.78763 -338.78763 2.9009159e-06 8.0918406e-06 -2.3458159e-06 2.956723e-06 -338.78763 0 Loop time of 31.3143 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.786752275 -338.787630172 -338.787630172 Force two-norm initial, final = 0.450843 1.16975e-08 Force max component initial, final = 0.404942 9.6112e-09 Final line search alpha, max atom move = 1 9.6112e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 91.40 Neigh | 0.80542 | 0.80542 | 0.80542 | 0.0 | 2.57 Comm | 0.498 | 0.498 | 0.498 | 0.0 | 1.59 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.018532 | 0.018532 | 0.018532 | 0.0 | 0.06 Other | | 1.37 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383576 -338.71758 -338.71758 85.984386 -371.40922 183.01555 446.34683 -338.71758 0 383600 -338.71895 -338.71895 -6.1166034 11.856947 -13.778733 -16.428024 -338.71895 0 383700 -338.71911 -338.71911 -1.3945752 -0.8114056 -2.0663087 -1.3060112 -338.71911 0 383800 -338.71912 -338.71912 -0.71424731 -0.38192113 -0.97924938 -0.78157143 -338.71912 0 383900 -338.71912 -338.71912 -0.4254069 -0.67067546 0.80486633 -1.4104116 -338.71912 0 384000 -338.71912 -338.71912 0.091593358 0.047719949 0.061748768 0.16531136 -338.71912 0 384100 -338.71912 -338.71912 0.036645505 0.048972942 0.010934569 0.050029004 -338.71912 0 384200 -338.71912 -338.71912 0.015002192 0.022984635 -0.011747787 0.033769729 -338.71912 0 384300 -338.71912 -338.71912 0.036280409 0.032663715 -0.013722871 0.089900382 -338.71912 0 384400 -338.71912 -338.71912 0.03158012 0.033212434 0.0099263938 0.051601532 -338.71912 0 384500 -338.71912 -338.71912 0.00043656011 -0.0007186547 0.0031383023 -0.0011099673 -338.71912 0 384600 -338.71912 -338.71912 7.6851948e-05 2.4172178e-05 7.851175e-05 0.00012787192 -338.71912 0 384700 -338.71912 -338.71912 -2.0785944e-08 -7.1091836e-08 -1.7777864e-08 2.6511868e-08 -338.71912 0 384800 -338.71912 -338.71912 -4.0210921e-09 -1.2965799e-08 -2.2820952e-09 3.1846185e-09 -338.71912 0 384832 -338.71912 -338.71912 -5.6102451e-10 9.2793213e-09 -8.6828194e-09 -2.2795754e-09 -338.71912 0 Loop time of 46.2677 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.717575199 -338.719118253 -338.719118253 Force two-norm initial, final = 0.740072 1.66256e-11 Force max component initial, final = 0.530155 1.10268e-11 Final line search alpha, max atom move = 1 1.10268e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.589 | 42.589 | 42.589 | 0.0 | 92.05 Neigh | 0.86882 | 0.86882 | 0.86882 | 0.0 | 1.88 Comm | 0.90793 | 0.90793 | 0.90793 | 0.0 | 1.96 Output | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.00 Modify | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.05 Other | | 1.878 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384832 -338.64491 -338.64491 92.664034 -371.6499 171.72344 477.91856 -338.64491 0 384900 -338.64655 -338.64655 24.785177 -53.894057 -32.383889 160.63348 -338.64655 0 385000 -338.64661 -338.64661 0.10625022 -1.5634076 0.10372606 1.7784322 -338.64661 0 385100 -338.64661 -338.64661 -0.16327961 0.41221208 0.98146134 -1.8835122 -338.64661 0 385200 -338.64661 -338.64661 -0.092122014 -0.16144133 0.10094096 -0.21586568 -338.64661 0 385300 -338.64661 -338.64661 0.012068573 -0.030274642 0.0060832352 0.060397125 -338.64661 0 385400 -338.64661 -338.64661 -0.0041444282 -0.0081508918 -0.0046775222 0.0003951294 -338.64661 0 385500 -338.64661 -338.64661 -2.7578497e-05 -6.0301308e-05 -5.6518886e-05 3.4084703e-05 -338.64661 0 385600 -338.64661 -338.64661 4.1097878e-08 -2.6184743e-09 1.8767749e-09 1.2403533e-07 -338.64661 0 385700 -338.64661 -338.64661 -3.9614238e-08 -4.966299e-08 4.9030615e-09 -7.4082785e-08 -338.64661 0 385718 -338.64661 -338.64661 -1.3276928e-10 -1.5414555e-09 9.6256168e-10 1.8058598e-10 -338.64661 0 Loop time of 32.6801 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.644905862 -338.646606845 -338.646606845 Force two-norm initial, final = 0.765938 3.64734e-12 Force max component initial, final = 0.567726 1.83201e-12 Final line search alpha, max atom move = 1 1.83201e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.072 | 30.072 | 30.072 | 0.0 | 92.02 Neigh | 0.61579 | 0.61579 | 0.61579 | 0.0 | 1.88 Comm | 0.54607 | 0.54607 | 0.54607 | 0.0 | 1.67 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.01 Other | | 1.444 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 385718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385718 -338.57487 -338.57487 90.496392 -346.50274 152.67502 465.31689 -338.57487 0 385800 -338.57643 -338.57643 1.8476568 -14.055614 16.351979 3.2466058 -338.57643 0 385900 -338.57644 -338.57644 0.058297592 0.12213002 -0.073137034 0.12589979 -338.57644 0 386000 -338.57644 -338.57644 -0.11359659 -0.19001675 -0.12321421 -0.02755883 -338.57644 0 386100 -338.57644 -338.57644 -0.10152264 0.028352934 -0.071662234 -0.26125861 -338.57644 0 386200 -338.57644 -338.57644 -0.012980831 -0.09773997 -0.063749697 0.12254717 -338.57644 0 386300 -338.57644 -338.57644 -0.091576725 -0.11404155 -0.1553966 -0.0052920248 -338.57644 0 386400 -338.57644 -338.57644 0.061691355 0.088732052 0.19333867 -0.096996659 -338.57644 0 386500 -338.57644 -338.57644 0.044936255 0.12525059 0.062970926 -0.053412752 -338.57644 0 386543 -338.57644 -338.57644 0.037376888 0.0048258947 0.063466017 0.043838751 -338.57644 0 Loop time of 30.4122 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.574866824 -338.576437955 -338.576437955 Force two-norm initial, final = 0.73081 0.000105437 Force max component initial, final = 0.55284 7.54017e-05 Final line search alpha, max atom move = 1 7.54017e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.003 | 28.003 | 28.003 | 0.0 | 92.08 Neigh | 0.51 | 0.51 | 0.51 | 0.0 | 1.68 Comm | 0.58368 | 0.58368 | 0.58368 | 0.0 | 1.92 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.01 Other | | 1.313 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 386543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386543 -338.51259 -338.51259 80.022123 -303.26374 128.38404 414.94607 -338.51259 0 386600 -338.51378 -338.51378 18.784492 27.820722 -7.2630461 35.795801 -338.51378 0 386700 -338.51382 -338.51382 -0.12788086 -0.55711234 -0.32164345 0.49511322 -338.51382 0 386800 -338.51382 -338.51382 0.36761981 0.4731289 0.65716404 -0.02743351 -338.51382 0 386900 -338.51382 -338.51382 -0.021923563 -0.032378132 0.015618335 -0.049010891 -338.51382 0 387000 -338.51382 -338.51382 0.11571645 0.12330908 0.086992538 0.13684773 -338.51382 0 387100 -338.51382 -338.51382 0.0045396953 0.0069406142 0.022537364 -0.015858892 -338.51382 0 387200 -338.51382 -338.51382 -0.00023531296 0.006592525 0.0084523875 -0.015750851 -338.51382 0 387292 -338.51382 -338.51382 -0.0018738769 0.00086861374 -0.0018768237 -0.0046134206 -338.51382 0 Loop time of 27.8875 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.512589563 -338.513824885 -338.513824885 Force two-norm initial, final = 0.645715 6.27507e-06 Force max component initial, final = 0.493062 5.4813e-06 Final line search alpha, max atom move = 1 5.4813e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.237 | 25.237 | 25.237 | 0.0 | 90.50 Neigh | 0.72331 | 0.72331 | 0.72331 | 0.0 | 2.59 Comm | 0.67114 | 0.67114 | 0.67114 | 0.0 | 2.41 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.038628 | 0.038628 | 0.038628 | 0.0 | 0.14 Other | | 1.217 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387292 -338.462 -338.462 67.155509 -240.39507 100.84333 341.01826 -338.462 0 387300 -338.46262 -338.46262 -24.540543 -85.937348 77.862069 -65.546349 -338.46262 0 387400 -338.46281 -338.46281 -0.35813963 0.32026502 0.042441243 -1.4371251 -338.46281 0 387500 -338.46281 -338.46281 0.86284892 -0.64751031 2.537443 0.69861405 -338.46281 0 387600 -338.46282 -338.46282 0.78656399 0.50511156 0.74560956 1.1089709 -338.46282 0 387700 -338.46282 -338.46282 -0.030903485 -0.50214743 0.090924419 0.31851256 -338.46282 0 387800 -338.46282 -338.46282 0.0040777074 -0.040400827 0.026270259 0.026363691 -338.46282 0 387900 -338.46282 -338.46282 0.00089494355 -0.00011766457 0.0019220138 0.00088048145 -338.46282 0 388000 -338.46282 -338.46282 2.3638002e-05 0.00093880041 -0.00097556613 0.00010767973 -338.46282 0 388100 -338.46282 -338.46282 -2.2444492e-07 -1.365679e-06 1.0191492e-06 -3.2680498e-07 -338.46282 0 388121 -338.46282 -338.46282 5.3364926e-07 6.2618984e-07 5.031574e-07 4.7160054e-07 -338.46282 0 Loop time of 30.5385 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.461996691 -338.462815407 -338.462815407 Force two-norm initial, final = 0.523412 1.19054e-09 Force max component initial, final = 0.405267 7.44385e-10 Final line search alpha, max atom move = 1 7.44385e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 91.47 Neigh | 0.55157 | 0.55157 | 0.55157 | 0.0 | 1.81 Comm | 0.72543 | 0.72543 | 0.72543 | 0.0 | 2.38 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 0.01 Other | | 1.326 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 388121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388121 -338.42591 -338.42591 46.222598 -172.43116 69.504078 241.59488 -338.42591 0 388200 -338.42632 -338.42632 0.84826516 1.2101391 0.69549717 0.63915921 -338.42632 0 388300 -338.42633 -338.42633 0.0083560469 0.94092142 -0.84230185 -0.073551429 -338.42633 0 388400 -338.42633 -338.42633 -0.14775689 -0.36028518 -0.016569182 -0.066416322 -338.42633 0 388500 -338.42633 -338.42633 -0.28312221 -0.31713641 0.017489002 -0.54971921 -338.42633 0 388600 -338.42633 -338.42633 0.017596419 -0.029292565 0.012884272 0.069197549 -338.42633 0 388641 -338.42633 -338.42633 0.011680702 0.0096830072 0.012627083 0.012732015 -338.42633 0 Loop time of 19.2249 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.425911 -338.426327984 -338.426327984 Force two-norm initial, final = 0.371904 2.81662e-05 Force max component initial, final = 0.287142 1.51314e-05 Final line search alpha, max atom move = 1 1.51314e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 90.57 Neigh | 0.4148 | 0.4148 | 0.4148 | 0.0 | 2.16 Comm | 0.46217 | 0.46217 | 0.46217 | 0.0 | 2.40 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.11 Other | | 0.9143 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388641 -338.4061 -338.4061 24.987471 -95.076531 37.036534 133.00241 -338.4061 0 388700 -338.40623 -338.40623 0.15055813 0.33170362 1.8061996 -1.6862288 -338.40623 0 388800 -338.40623 -338.40623 0.4438102 1.5669737 0.35524547 -0.59078854 -338.40623 0 388900 -338.40623 -338.40623 -0.049782269 0.025050126 0.94968977 -1.1240867 -338.40623 0 389000 -338.40623 -338.40623 0.1258053 0.10427948 0.30324657 -0.03011015 -338.40623 0 389100 -338.40623 -338.40623 0.0001575276 0.022579368 -0.043669708 0.021562923 -338.40623 0 389126 -338.40623 -338.40623 0.017711207 0.015928062 0.017042464 0.020163095 -338.40623 0 Loop time of 17.7621 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.406099256 -338.406230359 -338.406230359 Force two-norm initial, final = 0.204702 3.78674e-05 Force max component initial, final = 0.158089 2.39654e-05 Final line search alpha, max atom move = 1 2.39654e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.407 | 16.407 | 16.407 | 0.0 | 92.37 Neigh | 0.17328 | 0.17328 | 0.17328 | 0.0 | 0.98 Comm | 0.34963 | 0.34963 | 0.34963 | 0.0 | 1.97 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.12 Other | | 0.8099 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389126 -338.40349 -338.40349 2.9689529 -13.472493 4.2974396 18.081912 -338.40349 0 389200 -338.4035 -338.4035 0.12442798 0.70565086 -0.2198272 -0.11253972 -338.4035 0 389300 -338.4035 -338.4035 0.41643384 0.2722962 0.73785497 0.23915033 -338.4035 0 389400 -338.4035 -338.4035 0.17762322 0.27705938 0.058871236 0.19693903 -338.4035 0 389484 -338.4035 -338.4035 -0.0055197385 -0.024389832 -0.030165217 0.037995833 -338.4035 0 Loop time of 13.056 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.403493056 -338.403502087 -338.403502087 Force two-norm initial, final = 0.0300765 0.000100004 Force max component initial, final = 0.0214933 4.51641e-05 Final line search alpha, max atom move = 1 4.51641e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 93.17 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 0.21 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 1.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.01 Other | | 0.6138 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389484 -338.4182 -338.4182 -20.115681 66.62557 -28.561275 -98.411339 -338.4182 0 389500 -338.41826 -338.41826 -3.6643103 -1.3336512 -9.1074968 -0.55178309 -338.41826 0 389600 -338.41828 -338.41828 -2.7352877 -1.649524 -5.2353856 -1.3209535 -338.41828 0 389700 -338.41828 -338.41828 0.16685948 0.40391294 -0.68070901 0.77737452 -338.41828 0 389800 -338.41828 -338.41828 0.56470161 0.66207223 0.25416723 0.77786537 -338.41828 0 389900 -338.41828 -338.41828 0.038650489 -0.0029555981 0.13897826 -0.020071197 -338.41828 0 390000 -338.41828 -338.41828 0.026116884 -0.033213223 0.10589402 0.0056698547 -338.41828 0 390100 -338.41828 -338.41828 0.0018784416 -0.0033843687 -0.015192346 0.024212039 -338.41828 0 390200 -338.41828 -338.41828 -0.011347317 -0.012892247 -0.0035386666 -0.017611038 -338.41828 0 390300 -338.41828 -338.41828 0.0023594885 0.0017213367 0.0023330264 0.0030241024 -338.41828 0 390400 -338.41828 -338.41828 1.1820163e-05 -2.3604175e-05 4.199491e-05 1.7069754e-05 -338.41828 0 390500 -338.41828 -338.41828 -5.3730491e-07 -1.5196123e-06 -4.4899691e-06 4.3976667e-06 -338.41828 0 390600 -338.41828 -338.41828 1.3557159e-07 -1.5543469e-06 1.8213576e-06 1.3970409e-07 -338.41828 0 390696 -338.41828 -338.41828 -1.1293388e-09 7.7514766e-10 1.148156e-09 -5.31132e-09 -338.41828 0 Loop time of 44.2126 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.418202485 -338.418276588 -338.418276588 Force two-norm initial, final = 0.149464 1.12556e-11 Force max component initial, final = 0.116979 6.31355e-12 Final line search alpha, max atom move = 1 6.31355e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.311 | 41.311 | 41.311 | 0.0 | 93.44 Neigh | 0.27776 | 0.27776 | 0.27776 | 0.0 | 0.63 Comm | 0.63466 | 0.63466 | 0.63466 | 0.0 | 1.44 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.00 Modify | 0.0030575 | 0.0030575 | 0.0030575 | 0.0 | 0.01 Other | | 1.986 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 390696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390696 -338.44951 -338.44951 -40.062915 144.18825 -58.337762 -206.03924 -338.44951 0 390700 -338.44969 -338.44969 96.20397 130.06596 19.239199 139.30675 -338.44969 0 390800 -338.44982 -338.44982 -1.265037 -7.2581757 2.9734095 0.48965504 -338.44982 0 390900 -338.44982 -338.44982 0.43456217 0.72160519 -0.65246835 1.2345497 -338.44982 0 391000 -338.44982 -338.44982 -0.85997702 -0.66774137 -1.2572155 -0.65497422 -338.44982 0 391100 -338.44982 -338.44982 -0.0042492658 -0.006482075 -0.021578411 0.015312689 -338.44982 0 391138 -338.44982 -338.44982 -0.0065507833 -0.049225369 -0.029627044 0.059200064 -338.44982 0 Loop time of 16.6161 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.449510904 -338.449821113 -338.449821113 Force two-norm initial, final = 0.315075 0.000102243 Force max component initial, final = 0.244905 7.03707e-05 Final line search alpha, max atom move = 1 7.03707e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 89.98 Neigh | 0.49619 | 0.49619 | 0.49619 | 0.0 | 2.99 Comm | 0.35705 | 0.35705 | 0.35705 | 0.0 | 2.15 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.8096 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391138 -338.4959 -338.4959 -58.65314 216.13599 -88.888481 -303.20693 -338.4959 0 391200 -338.49653 -338.49653 -4.7352189 -5.5558686 -17.301292 8.6515035 -338.49653 0 391300 -338.49657 -338.49657 0.93147779 0.24977525 1.7151525 0.82950557 -338.49657 0 391400 -338.49657 -338.49657 -0.015785881 0.67533461 -1.1001791 0.37748689 -338.49657 0 391500 -338.49657 -338.49657 -0.04876246 -0.049395011 -0.075709666 -0.021182704 -338.49657 0 391600 -338.49657 -338.49657 -0.072547908 -0.10801617 -0.066646605 -0.042980953 -338.49657 0 391694 -338.49657 -338.49657 0.00098262987 0.02226702 0.023625611 -0.042944741 -338.49657 0 Loop time of 21.1776 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.495898237 -338.496570158 -338.496570158 Force two-norm initial, final = 0.466859 6.87776e-05 Force max component initial, final = 0.360378 5.10462e-05 Final line search alpha, max atom move = 1 5.10462e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 88.87 Neigh | 0.91504 | 0.91504 | 0.91504 | 0.0 | 4.32 Comm | 0.39989 | 0.39989 | 0.39989 | 0.0 | 1.89 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 1.04 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 391694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391694 -338.55485 -338.55485 -73.878558 276.06518 -115.87169 -381.82917 -338.55485 0 391700 -338.55556 -338.55556 -68.180566 -36.059902 -29.756778 -138.72502 -338.55556 0 391800 -338.55593 -338.55593 2.4197699 -6.0534488 11.354348 1.9584108 -338.55593 0 391900 -338.55593 -338.55593 0.48253007 -2.6389331 0.95380596 3.1327174 -338.55593 0 392000 -338.55593 -338.55593 0.28314171 -1.8804769 0.40779135 2.3221107 -338.55593 0 392100 -338.55593 -338.55593 0.67879642 0.99505652 0.46429213 0.5770406 -338.55593 0 392200 -338.55593 -338.55593 0.017974502 -0.11182145 0.35183559 -0.18609063 -338.55593 0 392300 -338.55593 -338.55593 0.024413031 0.026285581 0.025404261 0.021549251 -338.55593 0 392400 -338.55593 -338.55593 0.033487046 0.045400332 0.039601586 0.015459221 -338.55593 0 392500 -338.55593 -338.55593 -5.6981638e-08 -3.9144383e-05 -5.5047548e-06 4.4478193e-05 -338.55593 0 392600 -338.55593 -338.55593 1.6717133e-06 1.020043e-06 2.5428025e-06 1.4522944e-06 -338.55593 0 392668 -338.55593 -338.55593 -8.664479e-09 -1.3304592e-08 1.3179786e-11 -1.2702025e-08 -338.55593 0 Loop time of 36.396 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.554850634 -338.555932014 -338.555932014 Force two-norm initial, final = 0.591519 2.51577e-11 Force max component initial, final = 0.453782 1.58062e-11 Final line search alpha, max atom move = 1 1.58062e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.343 | 33.343 | 33.343 | 0.0 | 91.61 Neigh | 0.83454 | 0.83454 | 0.83454 | 0.0 | 2.29 Comm | 0.61073 | 0.61073 | 0.61073 | 0.0 | 1.68 Output | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.05 Modify | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.01 Other | | 1.588 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 392668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392668 -338.6228 -338.6228 -84.995517 321.82535 -139.85604 -436.95586 -338.6228 0 392700 -338.62412 -338.62412 -75.806999 -100.93806 -48.648204 -77.834736 -338.62412 0 392800 -338.62424 -338.62424 -0.34574536 -0.59047947 -0.15703924 -0.28971738 -338.62424 0 392900 -338.62424 -338.62424 0.2251501 -0.054212905 0.44633009 0.28333312 -338.62424 0 393000 -338.62424 -338.62424 0.0071164029 0.074163218 -0.10814034 0.055326335 -338.62424 0 393100 -338.62424 -338.62424 -0.22477159 -0.1906262 -0.066874399 -0.41681416 -338.62424 0 393200 -338.62424 -338.62424 0.052243026 0.087961329 -0.064600206 0.13336795 -338.62424 0 393300 -338.62424 -338.62424 -0.043518529 -0.078201525 -0.052129927 -0.00022413575 -338.62424 0 393370 -338.62424 -338.62424 0.0072480942 0.0002460343 0.010551504 0.010946744 -338.62424 0 Loop time of 26.5225 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.622803433 -338.624242417 -338.624242417 Force two-norm initial, final = 0.682814 2.49202e-05 Force max component initial, final = 0.519234 1.30096e-05 Final line search alpha, max atom move = 1 1.30096e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.94 | 23.94 | 23.94 | 0.0 | 90.26 Neigh | 0.70914 | 0.70914 | 0.70914 | 0.0 | 2.67 Comm | 0.63362 | 0.63362 | 0.63362 | 0.0 | 2.39 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.01 Other | | 1.237 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393370 -338.695 -338.695 -88.741332 352.1924 -158.86259 -459.55381 -338.695 0 393400 -338.69641 -338.69641 -44.940148 -49.351337 -89.880548 4.4114407 -338.69641 0 393500 -338.69663 -338.69663 -0.72894588 -5.4006088 1.9447524 1.2690187 -338.69663 0 393600 -338.69663 -338.69663 0.49261218 -3.4459225 1.3688424 3.5549167 -338.69663 0 393700 -338.69663 -338.69663 0.49161642 1.7561169 0.23476395 -0.51603156 -338.69663 0 393800 -338.69663 -338.69663 -0.15478734 -0.46239875 -0.46307911 0.46111586 -338.69663 0 393900 -338.69663 -338.69663 -0.1361911 -0.31954854 -0.14201282 0.052988061 -338.69663 0 394000 -338.69663 -338.69663 -0.047471887 -0.21484703 -0.053673947 0.12610532 -338.69663 0 394058 -338.69663 -338.69663 -0.0090064879 -0.052711395 -0.022488 0.048179931 -338.69663 0 Loop time of 26.0526 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.694995941 -338.696634017 -338.696634017 Force two-norm initial, final = 0.730928 9.22519e-05 Force max component initial, final = 0.546014 6.25985e-05 Final line search alpha, max atom move = 1 6.25985e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.289 | 23.289 | 23.289 | 0.0 | 89.39 Neigh | 0.92509 | 0.92509 | 0.92509 | 0.0 | 3.55 Comm | 0.56669 | 0.56669 | 0.56669 | 0.0 | 2.18 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.08 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 1.249 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394058 -338.7655 -338.7655 -85.430897 359.93284 -172.77747 -443.44806 -338.7655 0 394100 -338.76695 -338.76695 -38.488261 -57.320281 -37.721684 -20.422817 -338.76695 0 394200 -338.76707 -338.76707 1.5180193 -6.2713451 9.6512023 1.1742006 -338.76707 0 394300 -338.76708 -338.76708 -0.63584561 -0.51535145 -0.76902974 -0.62315564 -338.76708 0 394400 -338.76708 -338.76708 -0.097075096 -0.14465917 -0.42430574 0.27773962 -338.76708 0 394500 -338.76708 -338.76708 -0.13504358 -0.22279438 -0.055401726 -0.12693465 -338.76708 0 394600 -338.76708 -338.76708 0.051803469 0.064158229 0.13871112 -0.047458943 -338.76708 0 394700 -338.76708 -338.76708 0.047911153 0.034161626 0.023241126 0.086330707 -338.76708 0 394800 -338.76708 -338.76708 0.0012163578 -0.0062927183 -0.0033608587 0.01330265 -338.76708 0 394900 -338.76708 -338.76708 5.2425479e-05 0.0033596807 0.0066031701 -0.0098055743 -338.76708 0 394915 -338.76708 -338.76708 0.0021739621 0.0023119899 0.00039599149 0.0038139048 -338.76708 0 Loop time of 31.9682 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.765503967 -338.767075715 -338.767075715 Force two-norm initial, final = 0.725596 5.61762e-06 Force max component initial, final = 0.526798 4.53141e-06 Final line search alpha, max atom move = 1 4.53141e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.512 | 29.512 | 29.512 | 0.0 | 92.32 Neigh | 0.61394 | 0.61394 | 0.61394 | 0.0 | 1.92 Comm | 0.51809 | 0.51809 | 0.51809 | 0.0 | 1.62 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.01 Other | | 1.321 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394915 -338.82738 -338.82738 -73.816586 342.93306 -178.75352 -385.6293 -338.82738 0 395000 -338.8286 -338.8286 -0.67658712 -11.718454 3.5577913 6.1309014 -338.8286 0 395100 -338.82861 -338.82861 0.14542988 -0.41270623 0.51594136 0.33305452 -338.82861 0 395200 -338.82861 -338.82861 -0.39330579 0.18256666 -0.64318051 -0.71930352 -338.82861 0 395300 -338.82861 -338.82861 -0.14539164 -0.10267461 -0.16362177 -0.16987854 -338.82861 0 395400 -338.82861 -338.82861 0.047149519 -0.07617493 0.14005046 0.077573023 -338.82861 0 395500 -338.82861 -338.82861 0.060767024 -0.0075324197 0.093502101 0.096331391 -338.82861 0 395600 -338.82861 -338.82861 0.067134373 0.026407913 0.1318299 0.043165306 -338.82861 0 395700 -338.82861 -338.82861 0.014507559 -0.053304435 0.061696786 0.035130325 -338.82861 0 395800 -338.82861 -338.82861 0.0040634451 0.013500756 -0.012220128 0.010909707 -338.82861 0 395900 -338.82861 -338.82861 0.0065943972 -0.0096022748 0.014623796 0.01476167 -338.82861 0 396000 -338.82861 -338.82861 0.00033931145 0.0003685159 0.00034870617 0.00030071226 -338.82861 0 396100 -338.82861 -338.82861 -5.1709048e-08 -1.1077641e-07 -8.6665384e-09 -3.5684201e-08 -338.82861 0 396115 -338.82861 -338.82861 2.4249042e-08 -8.7200914e-08 2.348227e-07 -7.4874663e-08 -338.82861 0 Loop time of 44.4336 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.82737728 -338.828610393 -338.828610393 Force two-norm initial, final = 0.662773 4.80877e-10 Force max component initial, final = 0.458051 2.7895e-10 Final line search alpha, max atom move = 1 2.7895e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.004 | 41.004 | 41.004 | 0.0 | 92.28 Neigh | 0.44313 | 0.44313 | 0.44313 | 0.0 | 1.00 Comm | 0.96746 | 0.96746 | 0.96746 | 0.0 | 2.18 Output | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.00 Modify | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.10 Other | | 1.975 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396115 -338.87329 -338.87329 -53.547764 302.16532 -178.68152 -284.12709 -338.87329 0 396200 -338.87398 -338.87398 11.191648 14.006532 11.695887 7.8725259 -338.87398 0 396300 -338.874 -338.874 -3.4181948 0.31678566 -1.1657939 -9.4055763 -338.874 0 396400 -338.874 -338.874 -0.76438324 0.23891533 0.18701995 -2.719085 -338.874 0 396500 -338.874 -338.874 0.16504837 -0.078550967 0.61223367 -0.038537606 -338.874 0 396600 -338.874 -338.874 -0.34854502 -0.66333519 -0.51556147 0.13326159 -338.874 0 396700 -338.874 -338.874 0.12103885 0.0049020811 0.32762289 0.030591569 -338.874 0 396800 -338.874 -338.874 -0.052373253 -0.080103189 -0.041924495 -0.035092075 -338.874 0 396895 -338.874 -338.874 -0.00022949668 -0.0044332319 0.0044907036 -0.00074596172 -338.874 0 Loop time of 31.1169 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873286341 -338.874001923 -338.874001923 Force two-norm initial, final = 0.545855 7.95986e-06 Force max component initial, final = 0.358873 5.3342e-06 Final line search alpha, max atom move = 1 5.3342e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.733 | 26.733 | 26.733 | 0.0 | 85.91 Neigh | 2.3342 | 2.3342 | 2.3342 | 0.0 | 7.50 Comm | 0.67635 | 0.67635 | 0.67635 | 0.0 | 2.17 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.371 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 201 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 : 396895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396895 -338.89641 -338.89641 -27.051331 232.95445 -169.89832 -144.21012 -338.89641 0 396900 -338.89657 -338.89657 -52.75193 -51.206372 -75.289111 -31.760307 -338.89657 0 397000 -338.89663 -338.89663 1.8268933 -10.021661 2.4829048 13.019436 -338.89663 0 397100 -338.89664 -338.89664 1.4399542 1.4678676 2.2784211 0.57357401 -338.89664 0 397200 -338.89664 -338.89664 0.83657967 1.5580418 0.028390335 0.92330691 -338.89664 0 397300 -338.89664 -338.89664 -0.0062988248 0.26274778 -0.3571194 0.075475148 -338.89664 0 397400 -338.89664 -338.89664 -0.057223412 -0.090843325 -0.039557077 -0.041269832 -338.89664 0 397500 -338.89664 -338.89664 -0.031176817 -0.017912021 -0.012909404 -0.062709025 -338.89664 0 397502 -338.89664 -338.89664 0.022590219 0.016257555 0.022917565 0.028595538 -338.89664 0 Loop time of 22.9854 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.896406954 -338.896637091 -338.896637091 Force two-norm initial, final = 0.386535 5.21366e-05 Force max component initial, final = 0.276647 3.39607e-05 Final line search alpha, max atom move = 1 3.39607e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.841 | 20.841 | 20.841 | 0.0 | 90.67 Neigh | 0.66583 | 0.66583 | 0.66583 | 0.0 | 2.90 Comm | 0.43819 | 0.43819 | 0.43819 | 0.0 | 1.91 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.07 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 1.022 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397502 -338.89173 -338.89173 8.4044203 145.20085 -150.8212 30.833614 -338.89173 0 397600 -338.89178 -338.89178 -0.76189236 -1.8171811 -1.6474086 1.1789126 -338.89178 0 397700 -338.89178 -338.89178 1.2594091 1.0252761 1.8765367 0.87641441 -338.89178 0 397800 -338.89178 -338.89178 -0.032251482 -0.019348492 0.34529887 -0.42270482 -338.89178 0 397900 -338.89178 -338.89178 0.048015117 -0.068799992 -0.02824862 0.24109396 -338.89178 0 398000 -338.89178 -338.89178 0.23357778 0.20966492 0.28678779 0.20428064 -338.89178 0 398100 -338.89178 -338.89178 -0.023971158 -0.012893065 -0.068103082 0.0090826732 -338.89178 0 398155 -338.89178 -338.89178 -0.0092432131 -0.0053904655 -0.030618631 0.0082794569 -338.89178 0 Loop time of 24.0093 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891727743 -338.891779386 -338.891779386 Force two-norm initial, final = 0.252169 5.35164e-05 Force max component initial, final = 0.179102 3.63658e-05 Final line search alpha, max atom move = 1 3.63658e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.482 | 22.482 | 22.482 | 0.0 | 93.64 Neigh | 0.088913 | 0.088913 | 0.088913 | 0.0 | 0.37 Comm | 0.37879 | 0.37879 | 0.37879 | 0.0 | 1.58 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 1.058 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398155 -338.85716 -338.85716 43.366366 41.249063 -127.97308 216.82312 -338.85716 0 398200 -338.85753 -338.85753 6.4744627 11.319007 2.3114827 5.7928979 -338.85753 0 398300 -338.85754 -338.85754 0.77059932 -0.040410784 0.068881588 2.2833272 -338.85754 0 398400 -338.85754 -338.85754 -0.77929527 -0.47097944 -0.5644695 -1.3024369 -338.85754 0 398500 -338.85754 -338.85754 -0.63973699 -0.34779433 -0.72666259 -0.84475405 -338.85754 0 398600 -338.85754 -338.85754 -0.087961805 -0.033438469 -0.098080657 -0.13236629 -338.85754 0 398700 -338.85754 -338.85754 -0.0037443811 -0.0015985318 -0.0051077823 -0.0045268292 -338.85754 0 398708 -338.85754 -338.85754 -0.0011819027 -0.0007166582 -0.0014683071 -0.0013607429 -338.85754 0 Loop time of 20.576 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.857161934 -338.857544588 -338.857544588 Force two-norm initial, final = 0.3131 3.17765e-06 Force max component initial, final = 0.257483 1.74394e-06 Final line search alpha, max atom move = 1 1.74394e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 92.19 Neigh | 0.28235 | 0.28235 | 0.28235 | 0.0 | 1.37 Comm | 0.35412 | 0.35412 | 0.35412 | 0.0 | 1.72 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.969 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 398708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398708 -338.79428 -338.79428 75.46128 -69.046979 -100.03604 395.46686 -338.79428 0 398800 -338.79545 -338.79545 -2.7266103 -1.0141703 -7.8668825 0.70122195 -338.79545 0 398900 -338.79548 -338.79548 6.0319463 1.6902718 0.46560859 15.939959 -338.79548 0 399000 -338.79548 -338.79548 0.098250216 0.31898715 0.14624417 -0.17048067 -338.79548 0 399100 -338.79548 -338.79548 -0.027136388 -0.056433809 0.0067264761 -0.031701831 -338.79548 0 399200 -338.79548 -338.79548 -0.038144322 0.0049802457 -0.067405812 -0.0520074 -338.79548 0 399300 -338.79548 -338.79548 -0.016366234 -0.030217095 -0.0025922655 -0.016289343 -338.79548 0 399400 -338.79548 -338.79548 -0.0085236434 0.00052191267 -0.013388362 -0.012704481 -338.79548 0 399500 -338.79548 -338.79548 -0.0024386096 -0.0024046887 -0.0026093189 -0.0023018213 -338.79548 0 399600 -338.79548 -338.79548 -2.5836179e-05 0.00014748033 0.00014625103 -0.00037123989 -338.79548 0 399700 -338.79548 -338.79548 8.7810355e-05 0.0001020247 9.7794871e-05 6.3611491e-05 -338.79548 0 399800 -338.79548 -338.79548 2.7347991e-08 4.3225488e-08 5.4436504e-09 3.3374835e-08 -338.79548 0 399900 -338.79548 -338.79548 -6.4890416e-09 -5.6778009e-09 9.0227812e-09 -2.2812105e-08 -338.79548 0 399926 -338.79548 -338.79548 3.1862573e-10 9.7387432e-09 -8.625009e-09 -1.5785705e-10 -338.79548 0 Loop time of 45.6468 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.794283641 -338.79548081 -338.79548081 Force two-norm initial, final = 0.511493 1.70183e-11 Force max component initial, final = 0.469656 1.1568e-11 Final line search alpha, max atom move = 1 1.1568e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.787 | 41.787 | 41.787 | 0.0 | 91.54 Neigh | 0.69933 | 0.69933 | 0.69933 | 0.0 | 1.53 Comm | 0.8917 | 0.8917 | 0.8917 | 0.0 | 1.95 Output | 0.017049 | 0.017049 | 0.017049 | 0.0 | 0.04 Modify | 0.023485 | 0.023485 | 0.023485 | 0.0 | 0.05 Other | | 2.228 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399926 -338.70782 -338.70782 109.01875 -161.04389 -70.462283 558.56241 -338.70782 0 400000 -338.71005 -338.71005 -1.6491185 0.11856909 -5.7983543 0.73242981 -338.71005 0 400100 -338.71011 -338.71011 0.62411445 0.61566498 0.81322559 0.44345279 -338.71011 0 400200 -338.71011 -338.71011 -0.1057256 0.60952179 -0.33423189 -0.59246669 -338.71011 0 400300 -338.71011 -338.71011 -0.021680091 -0.02226364 -0.024858328 -0.017918307 -338.71011 0 400400 -338.71011 -338.71011 0.0065020755 0.026202934 -0.0077598548 0.0010631474 -338.71011 0 400425 -338.71011 -338.71011 -0.00066473336 0.002856556 2.17305e-05 -0.0048724866 -338.71011 0 Loop time of 18.8302 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.707823105 -338.71010656 -338.71010656 Force two-norm initial, final = 0.722876 6.75439e-06 Force max component initial, final = 0.663419 5.78613e-06 Final line search alpha, max atom move = 1 5.78613e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.095 | 17.095 | 17.095 | 0.0 | 90.78 Neigh | 0.50427 | 0.50427 | 0.50427 | 0.0 | 2.68 Comm | 0.37093 | 0.37093 | 0.37093 | 0.0 | 1.97 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.8587 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 400425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400425 -338.60471 -338.60471 131.54811 -240.09686 -43.724993 678.46618 -338.60471 0 400500 -338.60793 -338.60793 3.6565086 0.067650234 -0.12239487 11.02427 -338.60793 0 400600 -338.60798 -338.60798 1.265898 1.2254283 1.0019934 1.5702722 -338.60798 0 400700 -338.60798 -338.60798 -0.31772475 -0.092232412 -1.0119545 0.1510127 -338.60798 0 400800 -338.60798 -338.60798 -0.50144737 -0.46514933 -0.47367431 -0.56551847 -338.60798 0 400900 -338.60798 -338.60798 0.033577029 -0.15483548 -0.0072849205 0.26285149 -338.60798 0 401000 -338.60798 -338.60798 -0.15629299 -0.04389511 -0.14616391 -0.27881995 -338.60798 0 401100 -338.60798 -338.60798 0.20635777 0.45937606 0.15629557 0.0034016658 -338.60798 0 401200 -338.60798 -338.60798 -0.013541469 -0.013151971 -0.024853157 -0.00261928 -338.60798 0 401300 -338.60798 -338.60798 -0.049591933 -0.0034492264 -0.051836566 -0.093490006 -338.60798 0 401400 -338.60798 -338.60798 -0.0049487539 -0.011048555 -0.0030205328 -0.00077717426 -338.60798 0 401500 -338.60798 -338.60798 0.00047797451 0.015223537 -0.0093086736 -0.0044809403 -338.60798 0 401576 -338.60798 -338.60798 2.0381424e-05 2.6444532e-05 2.5068144e-05 9.6315965e-06 -338.60798 0 Loop time of 43.3045 on 1 procs for 1151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.604706631 -338.607979675 -338.607979675 Force two-norm initial, final = 0.888855 4.51342e-08 Force max component initial, final = 0.805959 3.14277e-08 Final line search alpha, max atom move = 1 3.14277e-08 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.561 | 39.561 | 39.561 | 0.0 | 91.36 Neigh | 1.074 | 1.074 | 1.074 | 0.0 | 2.48 Comm | 0.65368 | 0.65368 | 0.65368 | 0.0 | 1.51 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.0030196 | 0.0030196 | 0.0030196 | 0.0 | 0.01 Other | | 2.012 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401576 -338.49256 -338.49256 145.34746 -294.41776 -21.662647 752.12279 -338.49256 0 401600 -338.49611 -338.49611 -13.336253 7.2682593 -9.3631781 -37.91384 -338.49611 0 401700 -338.49646 -338.49646 0.055959866 0.38984131 1.5968045 -1.8187662 -338.49646 0 401800 -338.49646 -338.49646 -2.8926788 -3.06417 -1.2996993 -4.3141672 -338.49646 0 401900 -338.49646 -338.49646 -0.11397042 0.26525178 -0.52675195 -0.080411107 -338.49646 0 402000 -338.49646 -338.49646 -0.0088044422 -0.015442401 -0.020805009 0.0098340832 -338.49646 0 402100 -338.49646 -338.49646 -0.0025873771 0.0025724868 -0.010551084 0.00021646581 -338.49646 0 402200 -338.49646 -338.49646 -0.00047578532 0.0006476471 -0.00078057951 -0.0012944236 -338.49646 0 402300 -338.49646 -338.49646 2.8535082e-06 0.00023563123 0.00032590431 -0.00055297502 -338.49646 0 402393 -338.49646 -338.49646 -3.8724001e-09 -9.2421477e-09 -5.1998291e-09 2.8247764e-09 -338.49646 0 Loop time of 31.1523 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.492561837 -338.496461928 -338.496461928 Force two-norm initial, final = 0.9949 7.23553e-11 Force max component initial, final = 0.893632 1.76425e-11 Final line search alpha, max atom move = 1 1.76425e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 89.40 Neigh | 1.3162 | 1.3162 | 1.3162 | 0.0 | 4.23 Comm | 0.65969 | 0.65969 | 0.65969 | 0.0 | 2.12 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.01 Other | | 1.324 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 402393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402393 -338.37865 -338.37865 148.82653 -325.1173 -6.2860829 777.88297 -338.37865 0 402400 -338.38146 -338.38146 60.734084 -126.93286 -75.72796 384.86307 -338.38146 0 402500 -338.3827 -338.3827 -0.17711203 2.1637583 -4.1125045 1.4174101 -338.3827 0 402600 -338.38271 -338.38271 0.80654478 -1.4110118 -0.21826839 4.0489145 -338.38271 0 402700 -338.38271 -338.38271 0.75212371 1.1998919 0.4110412 0.645438 -338.38271 0 402800 -338.38271 -338.38271 0.40114399 0.68915953 0.48847202 0.025800417 -338.38271 0 402900 -338.38271 -338.38271 -0.25327617 -0.3585601 -0.26903777 -0.13223065 -338.38271 0 403000 -338.38271 -338.38271 -0.021635068 -0.086612202 -0.078725232 0.10043223 -338.38271 0 403100 -338.38271 -338.38271 -0.0096684963 0.01744401 -0.0039652478 -0.042484251 -338.38271 0 403200 -338.38271 -338.38271 -0.010704239 -0.021513131 0.018378196 -0.028977783 -338.38271 0 403300 -338.38271 -338.38271 0.022206465 0.029570829 0.0017510993 0.035297466 -338.38271 0 403400 -338.38271 -338.38271 -0.0028132983 -0.011661383 -0.0013357427 0.0045572305 -338.38271 0 403500 -338.38271 -338.38271 0.0030558824 0.0038732444 0.0038340841 0.0014603187 -338.38271 0 403600 -338.38271 -338.38271 4.9470746e-08 1.0764655e-09 9.984377e-08 4.7492004e-08 -338.38271 0 403700 -338.38271 -338.38271 8.7082919e-09 8.4681465e-09 1.4899652e-08 2.757077e-09 -338.38271 0 403800 -338.38271 -338.38271 4.3821841e-09 2.7700628e-09 5.9934327e-09 4.3830568e-09 -338.38271 0 403851 -338.38271 -338.38271 1.2872216e-09 -1.1847983e-09 3.705291e-09 1.341172e-09 -338.38271 0 Loop time of 54.0538 on 1 procs for 1458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.378650725 -338.38270648 -338.38270648 Force two-norm initial, final = 1.03713 5.82002e-12 Force max component initial, final = 0.924444 4.40405e-12 Final line search alpha, max atom move = 1 4.40405e-12 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.711 | 49.711 | 49.711 | 0.0 | 91.97 Neigh | 0.78733 | 0.78733 | 0.78733 | 0.0 | 1.46 Comm | 0.82731 | 0.82731 | 0.82731 | 0.0 | 1.53 Output | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.00 Modify | 0.024004 | 0.024004 | 0.024004 | 0.0 | 0.04 Other | | 2.703 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 403851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403851 -338.26919 -338.26919 144.21482 -330.79151 3.9220787 759.51388 -338.26919 0 403900 -338.27284 -338.27284 7.1088704 41.668984 -12.264753 -8.0776197 -338.27284 0 404000 -338.27296 -338.27296 -5.1779249 0.083920746 -3.5156107 -12.102085 -338.27296 0 404100 -338.27297 -338.27297 0.092868518 0.4326224 0.16556014 -0.31957699 -338.27297 0 404200 -338.27297 -338.27297 0.30793745 -0.12355083 0.83558018 0.21178298 -338.27297 0 404300 -338.27297 -338.27297 0.27790439 0.028424808 0.3472685 0.45801985 -338.27297 0 404400 -338.27297 -338.27297 0.17572296 -0.026821865 0.043300396 0.51069035 -338.27297 0 404500 -338.27297 -338.27297 0.035370547 -0.0093401879 -0.23589697 0.3513488 -338.27297 0 404600 -338.27297 -338.27297 -0.02266205 0.12064182 -0.20020696 0.011578991 -338.27297 0 404700 -338.27297 -338.27297 -0.0021073591 0.0069026211 -0.0073834053 -0.0058412932 -338.27297 0 404739 -338.27297 -338.27297 -0.00018066041 -0.003400235 0.000833042 0.0020252118 -338.27297 0 Loop time of 33.3244 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.269193888 -338.272965665 -338.272965665 Force two-norm initial, final = 1.01825 5.14572e-06 Force max component initial, final = 0.902826 4.04386e-06 Final line search alpha, max atom move = 1 4.04386e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.316 | 30.316 | 30.316 | 0.0 | 90.97 Neigh | 0.66086 | 0.66086 | 0.66086 | 0.0 | 1.98 Comm | 0.6052 | 0.6052 | 0.6052 | 0.0 | 1.82 Output | 0.016875 | 0.016875 | 0.016875 | 0.0 | 0.05 Modify | 0.038984 | 0.038984 | 0.038984 | 0.0 | 0.12 Other | | 1.686 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404739 -338.16925 -338.16925 133.25543 -314.72591 11.766974 702.72523 -338.16925 0 404800 -338.17234 -338.17234 -24.059348 15.444324 -34.76349 -52.858878 -338.17234 0 404900 -338.17241 -338.17241 3.4367669 1.6375442 3.8388056 4.8339511 -338.17241 0 405000 -338.17241 -338.17241 -0.13844689 -2.8214889 2.918258 -0.51210978 -338.17241 0 405100 -338.17242 -338.17242 -0.10716112 0.31419821 -0.050478782 -0.5852028 -338.17242 0 405200 -338.17242 -338.17242 0.024113704 0.013152554 0.079692101 -0.020503544 -338.17242 0 405300 -338.17242 -338.17242 0.0056047091 0.010803373 0.0036525281 0.0023582265 -338.17242 0 405400 -338.17242 -338.17242 0.020190757 0.023300012 0.017042624 0.020229636 -338.17242 0 405500 -338.17242 -338.17242 0.0046112127 -0.0013362944 0.013287546 0.0018823865 -338.17242 0 405600 -338.17242 -338.17242 -1.7810285e-05 2.8766682e-05 -7.8203048e-06 -7.4377231e-05 -338.17242 0 405700 -338.17242 -338.17242 -4.8696975e-06 -4.4795119e-05 2.6661329e-05 3.5246978e-06 -338.17242 0 405796 -338.17242 -338.17242 5.5695736e-06 6.5544e-06 6.6041444e-06 3.5501765e-06 -338.17242 0 Loop time of 39.4148 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.169253149 -338.17241519 -338.17241519 Force two-norm initial, final = 0.945949 1.19604e-08 Force max component initial, final = 0.835517 7.85312e-09 Final line search alpha, max atom move = 1 7.85312e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.147 | 36.147 | 36.147 | 0.0 | 91.71 Neigh | 0.78649 | 0.78649 | 0.78649 | 0.0 | 2.00 Comm | 0.71012 | 0.71012 | 0.71012 | 0.0 | 1.80 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0027144 | 0.0027144 | 0.0027144 | 0.0 | 0.01 Other | | 1.768 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 405796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405796 -338.08267 -338.08267 114.8316 -282.24652 12.35356 614.38775 -338.08267 0 405800 -338.08422 -338.08422 159.93659 237.65502 1.7437822 240.41097 -338.08422 0 405900 -338.08503 -338.08503 -0.97312687 -12.97002 14.5609 -4.5102612 -338.08503 0 406000 -338.08505 -338.08505 0.18892388 1.4559361 1.651012 -2.5401764 -338.08505 0 406100 -338.08505 -338.08505 -0.29281442 -0.22886001 -0.23292447 -0.41665877 -338.08505 0 406200 -338.08505 -338.08505 0.0096482471 -0.1570144 0.013457705 0.17250143 -338.08505 0 406300 -338.08505 -338.08505 0.04544862 0.080139317 0.01760659 0.038599951 -338.08505 0 406400 -338.08505 -338.08505 0.013325867 0.014149749 -0.004623156 0.030451008 -338.08505 0 406487 -338.08505 -338.08505 -0.0017010768 -0.015168591 -0.008320529 0.018385889 -338.08505 0 Loop time of 25.906 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.082665789 -338.085048025 -338.085048025 Force two-norm initial, final = 0.83029 3.09767e-05 Force max component initial, final = 0.730649 2.18624e-05 Final line search alpha, max atom move = 1 2.18624e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.518 | 23.518 | 23.518 | 0.0 | 90.78 Neigh | 0.66602 | 0.66602 | 0.66602 | 0.0 | 2.57 Comm | 0.4837 | 0.4837 | 0.4837 | 0.0 | 1.87 Output | 0.020835 | 0.020835 | 0.020835 | 0.0 | 0.08 Modify | 0.022096 | 0.022096 | 0.022096 | 0.0 | 0.09 Other | | 1.196 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406487 -338.01226 -338.01226 94.243183 -234.72657 14.040981 503.41514 -338.01226 0 406500 -338.01355 -338.01355 0.79984374 -88.252673 133.63303 -42.980826 -338.01355 0 406600 -338.01383 -338.01383 -3.1984755 -3.7194093 -6.1880601 0.31204294 -338.01383 0 406700 -338.01384 -338.01384 -0.10589362 -0.1643135 -1.1216833 0.96831596 -338.01384 0 406800 -338.01384 -338.01384 0.16559831 1.9917697 0.44191583 -1.9368906 -338.01384 0 406900 -338.01384 -338.01384 -0.030298428 -0.033766195 -0.13314636 0.076017266 -338.01384 0 407000 -338.01384 -338.01384 -0.0088718921 0.0059730098 -0.024766064 -0.0078226223 -338.01384 0 407100 -338.01384 -338.01384 8.216476e-07 -1.6790222e-06 -1.5206669e-06 5.6646319e-06 -338.01384 0 407200 -338.01384 -338.01384 -2.2829835e-08 1.2838095e-10 -5.0273595e-08 -1.834429e-08 -338.01384 0 407300 -338.01384 -338.01384 1.1987049e-08 6.460531e-09 1.6091355e-08 1.3409261e-08 -338.01384 0 407345 -338.01384 -338.01384 1.6607019e-09 7.7068414e-10 1.8881811e-09 2.3232404e-09 -338.01384 0 Loop time of 31.8242 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.012257551 -338.013840063 -338.013840063 Force two-norm initial, final = 0.681978 4.5303e-12 Force max component initial, final = 0.598795 2.76319e-12 Final line search alpha, max atom move = 1 2.76319e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.047 | 29.047 | 29.047 | 0.0 | 91.27 Neigh | 0.51263 | 0.51263 | 0.51263 | 0.0 | 1.61 Comm | 0.65771 | 0.65771 | 0.65771 | 0.0 | 2.07 Output | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.05 Modify | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.01 Other | | 1.588 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407345 -337.95998 -337.95998 68.933681 -176.89434 10.536351 373.15903 -337.95998 0 407400 -337.96082 -337.96082 6.7356168 0.022539003 -11.35318 31.537492 -337.96082 0 407500 -337.96085 -337.96085 2.5013428 1.3862624 2.4417518 3.6760143 -337.96085 0 407600 -337.96085 -337.96085 -0.66733682 -0.79356258 -1.4771094 0.26866155 -337.96085 0 407700 -337.96086 -337.96086 0.089131975 0.21526039 0.17417177 -0.12203624 -337.96086 0 407800 -337.96086 -337.96086 -0.19852745 0.091797038 -0.21901215 -0.46836725 -337.96086 0 407900 -337.96086 -337.96086 0.039473716 0.055264407 -0.026988376 0.090145116 -337.96086 0 408000 -337.96086 -337.96086 0.019354209 0.0071493389 0.057148812 -0.0062355242 -337.96086 0 408100 -337.96086 -337.96086 0.00022762665 0.0011182446 -0.0006730314 0.00023766671 -337.96086 0 408178 -337.96086 -337.96086 6.2450489e-07 3.0122088e-07 9.6295836e-07 6.0933544e-07 -337.96086 0 Loop time of 30.8902 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.959980753 -337.960855437 -337.960855437 Force two-norm initial, final = 0.507113 1.75659e-09 Force max component initial, final = 0.443937 1.14569e-09 Final line search alpha, max atom move = 1 1.14569e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.436 | 28.436 | 28.436 | 0.0 | 92.06 Neigh | 0.57219 | 0.57219 | 0.57219 | 0.0 | 1.85 Comm | 0.68275 | 0.68275 | 0.68275 | 0.0 | 2.21 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.01 Other | | 1.196 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408178 -337.92713 -337.92713 42.587356 -112.40071 6.4092314 233.75355 -337.92713 0 408200 -337.92744 -337.92744 3.9067713 5.244141 11.536907 -5.0607344 -337.92744 0 408300 -337.92747 -337.92747 -3.3524751 -10.239865 1.0796049 -0.89716473 -337.92747 0 408400 -337.92748 -337.92748 -0.28164785 0.2268373 -0.37243015 -0.69935071 -337.92748 0 408500 -337.92748 -337.92748 0.0023380792 0.0687932 0.19045134 -0.2522303 -337.92748 0 408600 -337.92748 -337.92748 0.018689583 0.081355863 0.097676611 -0.12296373 -337.92748 0 408678 -337.92748 -337.92748 -0.041681477 -0.060875042 -0.014056729 -0.050112661 -337.92748 0 Loop time of 18.7197 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.927126054 -337.927477242 -337.927477242 Force two-norm initial, final = 0.318671 0.000100565 Force max component initial, final = 0.278124 7.24411e-05 Final line search alpha, max atom move = 1 7.24411e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.872 | 16.872 | 16.872 | 0.0 | 90.13 Neigh | 0.52088 | 0.52088 | 0.52088 | 0.0 | 2.78 Comm | 0.40861 | 0.40861 | 0.40861 | 0.0 | 2.18 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.9171 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408678 -337.91446 -337.91446 15.183898 -46.293425 2.4912221 89.353897 -337.91446 0 408700 -337.91451 -337.91451 0.77381296 -0.45454343 1.1219498 1.6540326 -337.91451 0 408800 -337.91452 -337.91452 -0.43471641 0.90983944 -1.2549749 -0.95901375 -337.91452 0 408900 -337.91452 -337.91452 0.54769615 0.28849249 0.59844681 0.75614914 -337.91452 0 409000 -337.91452 -337.91452 -0.1881246 -0.14052131 -0.44626355 0.02241106 -337.91452 0 409100 -337.91452 -337.91452 -0.1362984 -0.10781331 -0.063870721 -0.23721116 -337.91452 0 409200 -337.91452 -337.91452 0.0013630092 0.0041138177 -0.00098397871 0.00095918857 -337.91452 0 409300 -337.91452 -337.91452 0.00022361612 0.00032072457 -7.3418942e-05 0.00042354274 -337.91452 0 409400 -337.91452 -337.91452 -8.5225323e-06 -1.2165343e-05 -1.2806675e-05 -5.9557915e-07 -337.91452 0 409500 -337.91452 -337.91452 -1.4143959e-09 8.7222686e-09 -9.4724306e-09 -3.4930256e-09 -337.91452 0 409553 -337.91452 -337.91452 1.3326478e-08 -8.4678258e-09 5.1107449e-08 -2.6601881e-09 -337.91452 0 Loop time of 32.0658 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.914458397 -337.914519293 -337.914519293 Force two-norm initial, final = 0.124239 6.24144e-11 Force max component initial, final = 0.106323 6.08142e-11 Final line search alpha, max atom move = 1 6.08142e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.794 | 29.794 | 29.794 | 0.0 | 92.92 Neigh | 0.25794 | 0.25794 | 0.25794 | 0.0 | 0.80 Comm | 0.45076 | 0.45076 | 0.45076 | 0.0 | 1.41 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.022639 | 0.022639 | 0.022639 | 0.0 | 0.07 Other | | 1.54 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409553 -337.92224 -337.92224 -11.030557 23.920147 -1.9770659 -55.034752 -337.92224 0 409600 -337.92227 -337.92227 0.48861195 -0.63588301 5.3758615 -3.2741427 -337.92227 0 409700 -337.92227 -337.92227 -0.22839319 -0.42251901 -0.013625344 -0.24903522 -337.92227 0 409800 -337.92227 -337.92227 0.1615005 0.00072113885 0.29382235 0.18995801 -337.92227 0 409900 -337.92227 -337.92227 -0.61832003 -1.0820763 -0.47716213 -0.29572166 -337.92227 0 410000 -337.92227 -337.92227 0.16471605 0.18936361 0.23783673 0.066947804 -337.92227 0 410100 -337.92227 -337.92227 -0.021127764 -0.055707353 -0.066984101 0.059308163 -337.92227 0 410200 -337.92227 -337.92227 -0.014515221 0.012378464 0.031792545 -0.087716673 -337.92227 0 410300 -337.92227 -337.92227 -0.019887962 -0.016441707 -0.007468499 -0.035753681 -337.92227 0 410400 -337.92227 -337.92227 -0.0047033748 -0.0016715491 -0.0032779877 -0.0091605874 -337.92227 0 410500 -337.92227 -337.92227 -0.0044364008 -0.0034904188 -0.004630415 -0.0051883688 -337.92227 0 410600 -337.92227 -337.92227 8.7860062e-06 2.311369e-05 5.2028801e-05 -4.8784473e-05 -337.92227 0 410625 -337.92227 -337.92227 4.5041926e-06 5.8880137e-06 2.6984255e-06 4.9261385e-06 -337.92227 0 Loop time of 39.2332 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.922240002 -337.922268524 -337.922268524 Force two-norm initial, final = 0.0748709 3.14204e-08 Force max component initial, final = 0.0654882 7.00616e-09 Final line search alpha, max atom move = 1 7.00616e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.485 | 36.485 | 36.485 | 0.0 | 92.99 Neigh | 0.21788 | 0.21788 | 0.21788 | 0.0 | 0.56 Comm | 0.69719 | 0.69719 | 0.69719 | 0.0 | 1.78 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.01 Other | | 1.83 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 410625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410625 -337.95031 -337.95031 -37.206963 91.772405 -6.7211112 -196.67218 -337.95031 0 410700 -337.95056 -337.95056 0.28212873 -10.416391 7.1078396 4.1549375 -337.95056 0 410800 -337.95057 -337.95057 -1.4317267 -2.7350043 -0.99924476 -0.56093105 -337.95057 0 410900 -337.95057 -337.95057 0.2311205 0.61373167 0.040467083 0.039162763 -337.95057 0 411000 -337.95057 -337.95057 -0.016548824 0.013631224 -0.080710066 0.017432369 -337.95057 0 411100 -337.95057 -337.95057 -0.034009569 -0.053381299 -0.098407675 0.049760266 -337.95057 0 411200 -337.95057 -337.95057 0.041375404 0.067089277 0.040846345 0.016190589 -337.95057 0 411300 -337.95057 -337.95057 -0.010883184 -0.012327093 -0.004808823 -0.015513636 -337.95057 0 411400 -337.95057 -337.95057 2.9992551e-07 -2.9707461e-06 -1.8588231e-06 5.7293458e-06 -337.95057 0 411500 -337.95057 -337.95057 1.1845468e-07 1.1719023e-07 2.0220306e-07 3.5970751e-08 -337.95057 0 411600 -337.95057 -337.95057 9.7508701e-09 7.73234e-09 5.4010726e-09 1.6119198e-08 -337.95057 0 411700 -337.95057 -337.95057 4.7736166e-09 6.0456106e-09 -4.5528052e-09 1.2828044e-08 -337.95057 0 411718 -337.95057 -337.95057 1.9240752e-09 -1.2471957e-10 3.4826237e-09 2.4143214e-09 -337.95057 0 Loop time of 40.2278 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.950313213 -337.950566462 -337.950566462 Force two-norm initial, final = 0.266739 5.998e-12 Force max component initial, final = 0.234024 4.14388e-12 Final line search alpha, max atom move = 1 4.14388e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 92.34 Neigh | 0.4704 | 0.4704 | 0.4704 | 0.0 | 1.17 Comm | 0.66242 | 0.66242 | 0.66242 | 0.0 | 1.65 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.00 Modify | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.11 Other | | 1.906 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411718 -337.99802 -337.99802 -62.475915 154.74448 -10.531733 -331.64049 -337.99802 0 411800 -337.99872 -337.99872 -17.11565 8.9459096 -28.729054 -31.563806 -337.99872 0 411900 -337.99873 -337.99873 0.48526532 1.0950844 -0.47276961 0.83348117 -337.99873 0 412000 -337.99873 -337.99873 -0.13138161 -0.25724386 -0.069020155 -0.067880823 -337.99873 0 412100 -337.99873 -337.99873 0.030727295 -0.050582508 0.096849341 0.045915051 -337.99873 0 412200 -337.99873 -337.99873 0.017547967 0.073884704 0.062396152 -0.083636955 -337.99873 0 412300 -337.99873 -337.99873 -0.043314694 0.0027454699 -0.0072185964 -0.12547095 -337.99873 0 412400 -337.99873 -337.99873 -0.028156245 0.0099507786 0.0045339625 -0.098953477 -337.99873 0 412500 -337.99873 -337.99873 -6.674022e-05 -0.00036324657 -1.4438809e-05 0.00017746472 -337.99873 0 412600 -337.99873 -337.99873 -8.8543252e-07 -2.3492096e-06 -4.2512354e-06 3.9441474e-06 -337.99873 0 412644 -337.99873 -337.99873 -4.5416766e-08 -1.7766464e-09 -5.8444077e-08 -7.6029575e-08 -337.99873 0 Loop time of 34.4173 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.998022027 -337.998732821 -337.998732821 Force two-norm initial, final = 0.44942 1.71032e-10 Force max component initial, final = 0.394599 9.04685e-11 Final line search alpha, max atom move = 1 9.04685e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.874 | 31.874 | 31.874 | 0.0 | 92.61 Neigh | 0.4369 | 0.4369 | 0.4369 | 0.0 | 1.27 Comm | 0.65355 | 0.65355 | 0.65355 | 0.0 | 1.90 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.01 Other | | 1.45 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412644 -338.06419 -338.06419 -85.096518 213.43969 -12.988925 -455.74032 -338.06419 0 412700 -338.06548 -338.06548 -10.474677 5.0931329 -11.928486 -24.588679 -338.06548 0 412800 -338.06554 -338.06554 3.9399878 3.6494334 4.2080768 3.9624533 -338.06554 0 412900 -338.06555 -338.06555 -0.31107288 -0.043114113 0.49510739 -1.3852119 -338.06555 0 413000 -338.06555 -338.06555 -0.04245264 -0.18111197 0.047583891 0.0061701603 -338.06555 0 413100 -338.06555 -338.06555 0.16590391 0.75994726 0.2565596 -0.51879513 -338.06555 0 413200 -338.06555 -338.06555 -0.069981437 -0.11619092 0.094145288 -0.18789868 -338.06555 0 413300 -338.06555 -338.06555 -0.010738657 0.067746147 -0.10657852 0.006616399 -338.06555 0 413400 -338.06555 -338.06555 0.035465667 0.079885215 0.037072025 -0.010560241 -338.06555 0 413500 -338.06555 -338.06555 0.00044144789 0.00024567791 0.00095774203 0.00012092373 -338.06555 0 413600 -338.06555 -338.06555 -0.00011204299 0.0004854851 -0.00019277234 -0.00062884173 -338.06555 0 413700 -338.06555 -338.06555 -2.2938621e-06 -2.3555297e-06 -2.2705302e-06 -2.2555265e-06 -338.06555 0 413800 -338.06555 -338.06555 5.8386031e-10 7.4892338e-09 -5.4836072e-08 4.9098419e-08 -338.06555 0 413850 -338.06555 -338.06555 2.1007916e-08 3.0539013e-09 1.537071e-08 4.4599137e-08 -338.06555 0 Loop time of 45.3057 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.064191514 -338.065546022 -338.065546022 Force two-norm initial, final = 0.6178 5.84553e-11 Force max component initial, final = 0.542198 5.30638e-11 Final line search alpha, max atom move = 1 5.30638e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.13 | 41.13 | 41.13 | 0.0 | 90.78 Neigh | 1.2996 | 1.2996 | 1.2996 | 0.0 | 2.87 Comm | 0.96134 | 0.96134 | 0.96134 | 0.0 | 2.12 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0030115 | 0.0030115 | 0.0030115 | 0.0 | 0.01 Other | | 1.911 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413850 -338.14701 -338.14701 -106.73393 258.75421 -13.385113 -565.57088 -338.14701 0 413900 -338.14902 -338.14902 -47.756327 -23.369487 -36.551031 -83.348462 -338.14902 0 414000 -338.14912 -338.14912 1.2121635 4.6345998 -1.1507967 0.15268743 -338.14912 0 414100 -338.14912 -338.14912 0.08548395 0.22929015 1.0679374 -1.0407757 -338.14912 0 414200 -338.14912 -338.14912 0.42987561 0.26138211 -0.27837141 1.3066161 -338.14912 0 414300 -338.14912 -338.14912 0.030095083 0.045107063 -0.15311108 0.19828926 -338.14912 0 414400 -338.14912 -338.14912 0.049558614 -0.031430092 -0.082986263 0.2630922 -338.14912 0 414500 -338.14912 -338.14912 -0.05648361 -0.050222558 -0.10368842 -0.015539848 -338.14912 0 414600 -338.14912 -338.14912 0.023729941 0.022187325 0.0047991212 0.044203376 -338.14912 0 414700 -338.14912 -338.14912 0.0048301321 0.0097069915 -0.011007177 0.015790582 -338.14912 0 414800 -338.14912 -338.14912 0.0025116173 0.0061987222 0.00094051095 0.00039561879 -338.14912 0 414900 -338.14912 -338.14912 0.00048898743 0.0016357174 0.00050686051 -0.0006756156 -338.14912 0 414988 -338.14912 -338.14912 -1.9876964e-09 -8.3499265e-08 7.9277901e-08 -1.7417249e-09 -338.14912 0 Loop time of 42.3886 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.147008827 -338.149117395 -338.149117395 Force two-norm initial, final = 0.763489 2.33519e-10 Force max component initial, final = 0.672753 9.9285e-11 Final line search alpha, max atom move = 1 9.9285e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.764 | 38.764 | 38.764 | 0.0 | 91.45 Neigh | 1.064 | 1.064 | 1.064 | 0.0 | 2.51 Comm | 0.65058 | 0.65058 | 0.65058 | 0.0 | 1.53 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.00 Modify | 0.0029025 | 0.0029025 | 0.0029025 | 0.0 | 0.01 Other | | 1.906 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 414988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414988 -338.24388 -338.24388 -121.48387 294.96076 -10.903531 -648.50884 -338.24388 0 415000 -338.24609 -338.24609 -79.966337 -101.12489 -15.857893 -122.91623 -338.24609 0 415100 -338.24671 -338.24671 0.5245218 -16.601748 11.313105 6.8622078 -338.24671 0 415200 -338.24673 -338.24673 -0.079323567 1.8905456 -0.30322359 -1.8252927 -338.24673 0 415300 -338.24673 -338.24673 -0.10889352 -0.89623258 1.1037564 -0.5342044 -338.24673 0 415400 -338.24673 -338.24673 0.17171331 0.42703064 0.060473565 0.027635738 -338.24673 0 415500 -338.24673 -338.24673 -0.090623688 -0.12508712 -0.16157529 0.014791341 -338.24673 0 415600 -338.24673 -338.24673 0.0076019127 0.0060772392 0.0051199953 0.011608504 -338.24673 0 415700 -338.24673 -338.24673 -0.00012972058 -0.0001524997 -8.8108438e-05 -0.00014855361 -338.24673 0 415800 -338.24673 -338.24673 1.5051401e-07 3.392512e-06 -2.1007207e-06 -8.402492e-07 -338.24673 0 415900 -338.24673 -338.24673 2.3235372e-09 2.6206833e-08 -4.1704364e-08 2.2468142e-08 -338.24673 0 416000 -338.24673 -338.24673 7.2345542e-10 1.7972751e-09 8.025036e-10 -4.2941245e-10 -338.24673 0 416057 -338.24673 -338.24673 6.6036622e-10 4.0427406e-09 -1.9411449e-09 -1.2049702e-10 -338.24673 0 Loop time of 40.2546 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.243876307 -338.246729378 -338.246729378 Force two-norm initial, final = 0.874903 5.51998e-12 Force max component initial, final = 0.771262 4.80582e-12 Final line search alpha, max atom move = 1 4.80582e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.472 | 36.472 | 36.472 | 0.0 | 90.60 Neigh | 1.1453 | 1.1453 | 1.1453 | 0.0 | 2.85 Comm | 0.84228 | 0.84228 | 0.84228 | 0.0 | 2.09 Output | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.05 Modify | 0.02318 | 0.02318 | 0.02318 | 0.0 | 0.06 Other | | 1.751 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 416057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416057 -338.35119 -338.35119 -136.5164 308.29213 -6.8475884 -710.99374 -338.35119 0 416100 -338.35439 -338.35439 12.34172 23.161137 2.2165412 11.647483 -338.35439 0 416200 -338.35467 -338.35467 -2.767726 -1.3045164 2.2318578 -9.2305195 -338.35467 0 416300 -338.35468 -338.35468 -0.28243249 1.5177662 -0.89235439 -1.4727093 -338.35468 0 416400 -338.35468 -338.35468 0.0023572129 -0.23331239 -0.37228674 0.61267077 -338.35468 0 416500 -338.35468 -338.35468 -0.00061912335 0.0094503357 -0.0015323323 -0.0097753735 -338.35468 0 416600 -338.35468 -338.35468 0.00069212274 -0.0038336212 0.0034033638 0.0025066256 -338.35468 0 416700 -338.35468 -338.35468 -0.00094848786 0.0020510392 -0.0037385027 -0.0011580001 -338.35468 0 416800 -338.35468 -338.35468 -3.8024351e-05 -4.5239848e-05 -3.0661156e-05 -3.8172048e-05 -338.35468 0 416836 -338.35468 -338.35468 1.3996201e-07 2.1918495e-07 2.9991448e-07 -9.9213418e-08 -338.35468 0 Loop time of 29.3726 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.351187979 -338.354676626 -338.354676626 Force two-norm initial, final = 0.951999 4.72433e-10 Force max component initial, final = 0.845394 3.56558e-10 Final line search alpha, max atom move = 1 3.56558e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.569 | 26.569 | 26.569 | 0.0 | 90.46 Neigh | 0.89255 | 0.89255 | 0.89255 | 0.0 | 3.04 Comm | 0.64079 | 0.64079 | 0.64079 | 0.0 | 2.18 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.268 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416836 -338.46424 -338.46424 -138.96939 311.28299 3.5443642 -731.73553 -338.46424 0 416900 -338.46794 -338.46794 7.3933397 -11.824881 1.2447117 32.760188 -338.46794 0 417000 -338.46806 -338.46806 2.4864689 1.528379 1.9212217 4.0098059 -338.46806 0 417100 -338.46807 -338.46807 1.4176381 1.3276564 3.0000921 -0.074834267 -338.46807 0 417200 -338.46807 -338.46807 -0.0085216921 0.02509925 -0.054386128 0.0037218016 -338.46807 0 417300 -338.46807 -338.46807 -0.016923506 -0.051293947 0.037293239 -0.036769809 -338.46807 0 417400 -338.46807 -338.46807 -0.011847792 -0.013989196 -0.014312236 -0.007241945 -338.46807 0 417500 -338.46807 -338.46807 0.0013899317 0.00066733264 0.0010724135 0.0024300489 -338.46807 0 417600 -338.46807 -338.46807 6.623472e-07 3.2626278e-05 -3.2329883e-05 1.6906463e-06 -338.46807 0 417700 -338.46807 -338.46807 2.4378003e-08 1.0811616e-07 3.1991476e-08 -6.6973628e-08 -338.46807 0 417794 -338.46807 -338.46807 9.0762104e-10 3.8333097e-10 1.0712939e-09 1.2682383e-09 -338.46807 0 Loop time of 36.2038 on 1 procs for 958 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 = -338.464237614 -338.468066667 -338.468066667 Force two-norm initial, final = 0.977693 2.55031e-12 Force max component initial, final = 0.869853 1.50792e-12 Final line search alpha, max atom move = 1 1.50792e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.79 | 32.79 | 32.79 | 0.0 | 90.57 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 2.89 Comm | 0.51071 | 0.51071 | 0.51071 | 0.0 | 1.41 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.01 Other | | 1.854 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417794 -338.57708 -338.57708 -139.12676 287.03255 17.224833 -721.63767 -338.57708 0 417800 -338.57954 -338.57954 -82.564596 -141.93369 -99.096683 -6.663415 -338.57954 0 417900 -338.58083 -338.58083 -13.868129 -24.359201 -21.110986 3.8657988 -338.58083 0 418000 -338.58088 -338.58088 2.6749313 2.32027 4.542639 1.1618848 -338.58088 0 418100 -338.58088 -338.58088 -1.0263183 -1.8974454 -0.30701609 -0.8744935 -338.58088 0 418200 -338.58088 -338.58088 -0.052033023 -0.34647443 0.19153302 -0.0011576628 -338.58088 0 418300 -338.58088 -338.58088 -0.011498322 0.066204817 -0.067782568 -0.032917215 -338.58088 0 418400 -338.58088 -338.58088 -0.0098712482 0.00059469193 -0.058251035 0.028042599 -338.58088 0 418500 -338.58088 -338.58088 0.099205729 0.080315063 0.11445622 0.10284591 -338.58088 0 418599 -338.58088 -338.58088 -1.3864142e-07 -1.1552042e-05 1.0737519e-05 3.9859814e-07 -338.58088 0 Loop time of 30.0424 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.577081932 -338.580883927 -338.580883927 Force two-norm initial, final = 0.95579 2.15351e-08 Force max component initial, final = 0.857649 1.37224e-08 Final line search alpha, max atom move = 1 1.37224e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.147 | 27.147 | 27.147 | 0.0 | 90.36 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 3.36 Comm | 0.62382 | 0.62382 | 0.62382 | 0.0 | 2.08 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.01 Other | | 1.259 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 418599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418599 -338.68285 -338.68285 -126.8501 244.4263 38.650099 -663.6267 -338.68285 0 418600 -338.68309 -338.68309 87.361763 112.87271 53.88488 95.3277 -338.68309 0 418700 -338.68611 -338.68611 35.664079 54.716078 27.548615 24.727545 -338.68611 0 418800 -338.68616 -338.68616 0.78335021 1.7211808 -0.13155512 0.76042496 -338.68616 0 418900 -338.68616 -338.68616 -0.50188035 -1.8188406 0.84966941 -0.53646984 -338.68616 0 419000 -338.68616 -338.68616 0.058926063 0.3714794 0.20221716 -0.39691837 -338.68616 0 419100 -338.68616 -338.68616 0.17510071 0.16122242 0.0036357846 0.36044391 -338.68616 0 419200 -338.68616 -338.68616 0.10293484 0.15258033 0.29565115 -0.13942695 -338.68616 0 419300 -338.68616 -338.68616 -0.021334448 -0.033700818 -0.041164118 0.010861594 -338.68616 0 419400 -338.68616 -338.68616 -0.00029490519 -0.00042097242 -0.00049558684 3.1843675e-05 -338.68616 0 419500 -338.68616 -338.68616 4.8979701e-08 -5.8632064e-06 6.7975007e-06 -7.8735519e-07 -338.68616 0 419600 -338.68616 -338.68616 7.4242766e-09 3.0476263e-09 2.9340079e-09 1.6291195e-08 -338.68616 0 419675 -338.68616 -338.68616 -3.5212449e-09 -1.2317002e-09 1.4867201e-08 -2.4199236e-08 -338.68616 0 Loop time of 40.0585 on 1 procs for 1076 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.68284726 -338.686157542 -338.686157542 Force two-norm initial, final = 0.872495 3.39592e-11 Force max component initial, final = 0.788527 2.87597e-11 Final line search alpha, max atom move = 1 2.87597e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.527 | 36.527 | 36.527 | 0.0 | 91.18 Neigh | 0.99418 | 0.99418 | 0.99418 | 0.0 | 2.48 Comm | 0.66021 | 0.66021 | 0.66021 | 0.0 | 1.65 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.019042 | 0.019042 | 0.019042 | 0.0 | 0.05 Other | | 1.858 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419675 -338.77406 -338.77406 -109.85924 174.98668 61.17697 -565.74138 -338.77406 0 419700 -338.77609 -338.77609 -33.90221 -42.661932 8.3184323 -67.363129 -338.77609 0 419800 -338.77649 -338.77649 10.430676 12.932255 12.440165 5.9196077 -338.77649 0 419900 -338.77651 -338.77651 3.7746162 2.361296 5.1317433 3.8308094 -338.77651 0 420000 -338.77651 -338.77651 -1.7543494 -1.2784874 -3.3723513 -0.61220958 -338.77651 0 420100 -338.77651 -338.77651 -0.17198984 -0.25097598 0.033202383 -0.2981959 -338.77651 0 420200 -338.77651 -338.77651 -0.093709461 0.12185036 0.11853089 -0.52150964 -338.77651 0 420300 -338.77651 -338.77651 -0.028495017 -0.03513566 0.019531168 -0.069880558 -338.77651 0 420400 -338.77651 -338.77651 -0.0027159875 -0.010028275 -0.0087263371 0.010606649 -338.77651 0 420500 -338.77651 -338.77651 0.0069432195 0.0082535459 0.0055327952 0.0070433174 -338.77651 0 420600 -338.77651 -338.77651 -0.00060471755 -0.0010184573 2.0247735e-05 -0.00081594312 -338.77651 0 420673 -338.77651 -338.77651 0.0001054245 0.00031025609 -0.0002264193 0.00023243673 -338.77651 0 Loop time of 37.7968 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.774059635 -338.776511947 -338.776511947 Force two-norm initial, final = 0.734377 5.38605e-07 Force max component initial, final = 0.672084 3.68439e-07 Final line search alpha, max atom move = 1 3.68439e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.944 | 33.944 | 33.944 | 0.0 | 89.81 Neigh | 1.4025 | 1.4025 | 1.4025 | 0.0 | 3.71 Comm | 0.85496 | 0.85496 | 0.85496 | 0.0 | 2.26 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.022973 | 0.022973 | 0.022973 | 0.0 | 0.06 Other | | 1.571 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420673 -338.84365 -338.84365 -82.675361 88.170299 87.634631 -423.83101 -338.84365 0 420700 -338.8449 -338.8449 -20.546647 -44.927799 -13.255429 -3.4567123 -338.8449 0 420800 -338.84507 -338.84507 0.76392456 0.032710341 4.068305 -1.8092417 -338.84507 0 420900 -338.84507 -338.84507 0.36271796 -1.0107507 1.0174593 1.0814453 -338.84507 0 421000 -338.84507 -338.84507 0.39762316 -0.24944666 0.37582961 1.0664865 -338.84507 0 421100 -338.84507 -338.84507 0.0049647762 -0.0032463538 0.046050678 -0.027909996 -338.84507 0 421200 -338.84507 -338.84507 0.00089843868 -8.7278158e-05 0.0029780759 -0.00019548172 -338.84507 0 421300 -338.84507 -338.84507 9.14308e-05 -1.4478441e-05 7.9463496e-05 0.00020930734 -338.84507 0 421324 -338.84507 -338.84507 1.6321975e-05 2.5594332e-05 1.3448938e-05 9.9226566e-06 -338.84507 0 Loop time of 24.6787 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 = -338.843650346 -338.84507139 -338.84507139 Force two-norm initial, final = 0.545848 3.83868e-08 Force max component initial, final = 0.503413 3.0393e-08 Final line search alpha, max atom move = 1 3.0393e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.066 | 22.066 | 22.066 | 0.0 | 89.41 Neigh | 1.0557 | 1.0557 | 1.0557 | 0.0 | 4.28 Comm | 0.47629 | 0.47629 | 0.47629 | 0.0 | 1.93 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.07 Other | | 1.063 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 421324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421324 -338.8861 -338.8861 -51.126666 -12.496439 117.93051 -258.81407 -338.8861 0 421400 -338.88662 -338.88662 1.9717938 4.3631679 1.8639264 -0.31171279 -338.88662 0 421500 -338.88663 -338.88663 -0.88301124 0.68612798 -2.7045779 -0.63058377 -338.88663 0 421600 -338.88664 -338.88664 -0.40179952 -0.23135775 0.096755571 -1.0707964 -338.88664 0 421700 -338.88664 -338.88664 0.088241106 0.032608716 -0.036587081 0.26870168 -338.88664 0 421800 -338.88664 -338.88664 0.023695657 0.041657194 0.026605718 0.0028240576 -338.88664 0 421900 -338.88664 -338.88664 -0.0047629311 -0.0071518175 -0.00026009685 -0.006876879 -338.88664 0 422000 -338.88664 -338.88664 0.0039776993 0.0014784274 0.006043527 0.0044111435 -338.88664 0 422077 -338.88664 -338.88664 1.3436294e-06 -1.7244763e-05 2.0419658e-05 8.5599294e-07 -338.88664 0 Loop time of 27.835 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886097497 -338.886635553 -338.886635553 Force two-norm initial, final = 0.350585 4.31153e-08 Force max component initial, final = 0.307373 2.42469e-08 Final line search alpha, max atom move = 1 2.42469e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.384 | 25.384 | 25.384 | 0.0 | 91.19 Neigh | 0.64739 | 0.64739 | 0.64739 | 0.0 | 2.33 Comm | 0.35498 | 0.35498 | 0.35498 | 0.0 | 1.28 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.447 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422077 -338.89876 -338.89876 -16.202029 -117.19898 144.65844 -76.065548 -338.89876 0 422100 -338.89883 -338.89883 6.193672 8.4859596 6.2837035 3.8113529 -338.89883 0 422200 -338.89884 -338.89884 2.3318118 0.94357006 2.4981201 3.5537451 -338.89884 0 422300 -338.89884 -338.89884 0.21384462 0.28352404 0.33367711 0.024332708 -338.89884 0 422400 -338.89884 -338.89884 -0.067120207 -0.12559034 0.076457932 -0.15222821 -338.89884 0 422500 -338.89884 -338.89884 -0.008188184 0.012536825 -0.028506983 -0.008594394 -338.89884 0 422600 -338.89884 -338.89884 -0.0095539736 -0.0059456808 -0.011980485 -0.010735755 -338.89884 0 422700 -338.89884 -338.89884 -0.001166505 -0.00011536218 -0.00027400595 -0.0031101469 -338.89884 0 422779 -338.89884 -338.89884 3.4861824e-05 2.4528165e-05 3.8429074e-05 4.1628234e-05 -338.89884 0 Loop time of 25.7196 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.898756884 -338.898839365 -338.898839365 Force two-norm initial, final = 0.240976 8.67919e-08 Force max component initial, final = 0.171787 4.94362e-08 Final line search alpha, max atom move = 1 4.94362e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 92.45 Neigh | 0.2329 | 0.2329 | 0.2329 | 0.0 | 0.91 Comm | 0.41851 | 0.41851 | 0.41851 | 0.0 | 1.63 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 1.288 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 422779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422779 -338.88258 -338.88258 19.418064 -213.59098 167.62231 104.22286 -338.88258 0 422800 -338.88271 -338.88271 4.7334364 13.772018 1.5673858 -1.1390951 -338.88271 0 422900 -338.88272 -338.88272 -0.30315065 0.8714203 -1.129407 -0.65146526 -338.88272 0 423000 -338.88272 -338.88272 0.049245576 -0.7488075 0.7987942 0.097750031 -338.88272 0 423100 -338.88272 -338.88272 -0.30726693 -0.51576874 0.7239971 -1.1300292 -338.88272 0 423200 -338.88272 -338.88272 0.073672947 -0.2356555 0.011098656 0.44557569 -338.88272 0 423300 -338.88272 -338.88272 -0.069831931 -0.12731303 -0.25001332 0.16783056 -338.88272 0 423400 -338.88272 -338.88272 0.061674304 0.070965935 0.070751458 0.04330552 -338.88272 0 423498 -338.88272 -338.88272 0.00075795632 0.0031128991 -0.010272204 0.0094331741 -338.88272 0 Loop time of 26.3214 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.882576593 -338.88272422 -338.88272422 Force two-norm initial, final = 0.347767 3.55839e-05 Force max component initial, final = 0.253641 1.21965e-05 Final line search alpha, max atom move = 1 1.21965e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.279 | 24.279 | 24.279 | 0.0 | 92.24 Neigh | 0.29046 | 0.29046 | 0.29046 | 0.0 | 1.10 Comm | 0.46519 | 0.46519 | 0.46519 | 0.0 | 1.77 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 0.01 Other | | 1.285 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 423498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423498 -338.84183 -338.84183 49.929832 -291.73278 181.73308 259.7892 -338.84183 0 423500 -338.84195 -338.84195 39.775846 59.096038 24.898861 35.332638 -338.84195 0 423600 -338.84243 -338.84243 -1.8196937 -3.8356858 -0.73627191 -0.88712336 -338.84243 0 423700 -338.84243 -338.84243 -0.39219863 -0.54067242 -0.80049203 0.16456856 -338.84243 0 423800 -338.84243 -338.84243 -0.08777456 0.32124696 0.1428141 -0.72738474 -338.84243 0 423900 -338.84243 -338.84243 -0.1509236 -0.47942707 -0.23338314 0.26003942 -338.84243 0 424000 -338.84243 -338.84243 0.04102227 0.23020462 0.012464531 -0.11960234 -338.84243 0 424100 -338.84243 -338.84243 0.0046425468 -5.4588271e-05 0.0094152446 0.0045669841 -338.84243 0 424121 -338.84243 -338.84243 0.0162471 0.0067163455 0.022077587 0.019947366 -338.84243 0 Loop time of 23.1488 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.841834633 -338.842434115 -338.842434115 Force two-norm initial, final = 0.520045 3.68445e-05 Force max component initial, final = 0.346445 2.62144e-05 Final line search alpha, max atom move = 1 2.62144e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.907 | 20.907 | 20.907 | 0.0 | 90.32 Neigh | 0.73596 | 0.73596 | 0.73596 | 0.0 | 3.18 Comm | 0.41023 | 0.41023 | 0.41023 | 0.0 | 1.77 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.01 Other | | 1.093 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424121 -338.7831 -338.7831 73.509936 -344.98077 186.75042 378.76016 -338.7831 0 424200 -338.78424 -338.78424 1.3679561 4.4533136 4.5320186 -4.8814639 -338.78424 0 424300 -338.78426 -338.78426 0.73401497 -0.35309835 1.965456 0.5896873 -338.78426 0 424400 -338.78426 -338.78426 -0.024633641 -0.31222725 -0.01112015 0.24944647 -338.78426 0 424500 -338.78426 -338.78426 -0.046715136 -0.063512537 -0.20768074 0.13104787 -338.78426 0 424600 -338.78426 -338.78426 -0.007484797 0.14290226 -0.063452813 -0.10190384 -338.78426 0 424700 -338.78426 -338.78426 -0.12782207 -0.080489191 -0.1772204 -0.1257566 -338.78426 0 424800 -338.78426 -338.78426 -0.0044827761 0.022299271 -0.06817735 0.032429751 -338.78426 0 424900 -338.78426 -338.78426 -0.0094656292 -0.0084498978 -0.0090047348 -0.010942255 -338.78426 0 425000 -338.78426 -338.78426 4.5413272e-06 0.00024444576 -0.00054829875 0.00031747697 -338.78426 0 425100 -338.78426 -338.78426 0.00081339853 0.00077550778 0.0004274385 0.0012372493 -338.78426 0 425200 -338.78426 -338.78426 -1.0458629e-07 -1.0187253e-06 1.0721068e-06 -3.6714042e-07 -338.78426 0 425300 -338.78426 -338.78426 1.4935583e-08 1.9877195e-08 2.1265744e-08 3.6638087e-09 -338.78426 0 425400 -338.78426 -338.78426 -8.6508102e-09 -7.377181e-09 -1.6583165e-08 -1.9920843e-09 -338.78426 0 425499 -338.78426 -338.78426 -1.4106193e-09 4.8098175e-11 -1.2908298e-09 -2.9891261e-09 -338.78426 0 Loop time of 50.6089 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.78310425 -338.784256335 -338.784256335 Force two-norm initial, final = 0.661261 4.19511e-12 Force max component initial, final = 0.449833 3.54957e-12 Final line search alpha, max atom move = 1 3.54957e-12 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.807 | 46.807 | 46.807 | 0.0 | 92.49 Neigh | 0.60516 | 0.60516 | 0.60516 | 0.0 | 1.20 Comm | 0.91537 | 0.91537 | 0.91537 | 0.0 | 1.81 Output | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.00 Modify | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.05 Other | | 2.256 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 425499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425499 -338.72762 -338.72762 70.19773 -9.5927849 -138.98451 359.17049 -338.72762 0 425500 -338.72769 -338.72769 -52.003588 -29.696959 -62.589455 -63.724351 -338.72769 0 425600 -338.72856 -338.72856 18.518728 22.283033 -3.9636175 37.23677 -338.72856 0 425700 -338.72857 -338.72857 0.93496334 0.45108046 1.5832566 0.77055296 -338.72857 0 425800 -338.72857 -338.72857 0.090318674 -0.6887649 0.51981952 0.4399014 -338.72857 0 425900 -338.72857 -338.72857 0.017139101 -0.039892098 -0.10347394 0.19478334 -338.72857 0 426000 -338.72857 -338.72857 0.034501404 0.0025096954 0.022486046 0.07850847 -338.72857 0 426100 -338.72857 -338.72857 -0.0083544148 -0.010146334 0.015630516 -0.030547426 -338.72857 0 426113 -338.72857 -338.72857 0.0057990531 0.014187052 0.007179333 -0.0039692251 -338.72857 0 Loop time of 23.3233 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.727621348 -338.728568778 -338.728568778 Force two-norm initial, final = 0.474686 2.80954e-05 Force max component initial, final = 0.426613 1.68527e-05 Final line search alpha, max atom move = 1 1.68527e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 88.68 Neigh | 0.94237 | 0.94237 | 0.94237 | 0.0 | 4.04 Comm | 0.59089 | 0.59089 | 0.59089 | 0.0 | 2.53 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 1.105 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 426113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426113 -338.65002 -338.65002 97.659554 -364.37154 152.65687 504.69333 -338.65002 0 426200 -338.6519 -338.6519 -1.2870221 -0.85328673 -3.813689 0.80590956 -338.6519 0 426300 -338.65191 -338.65191 -1.8751889 1.8382129 -3.8902148 -3.5735649 -338.65191 0 426400 -338.65192 -338.65192 0.59605255 0.31743704 0.12367399 1.3470466 -338.65192 0 426500 -338.65192 -338.65192 0.010355342 -0.7934167 -0.30418105 1.1286638 -338.65192 0 426600 -338.65192 -338.65192 -0.076242528 -0.1483081 -0.15716416 0.076744675 -338.65192 0 426700 -338.65192 -338.65192 -0.032654028 -0.08537597 -0.014098054 0.0015119407 -338.65192 0 426800 -338.65192 -338.65192 -0.035859115 -0.028337118 -0.022689349 -0.056550878 -338.65192 0 426900 -338.65192 -338.65192 0.011586466 0.0085651419 0.013461732 0.012732524 -338.65192 0 427000 -338.65192 -338.65192 -2.8063407e-06 1.2077487e-05 -2.399782e-05 3.5013109e-06 -338.65192 0 427100 -338.65192 -338.65192 6.0010633e-08 1.1793839e-06 -1.7021298e-06 7.0277784e-07 -338.65192 0 427200 -338.65192 -338.65192 -3.3974206e-09 -2.0876457e-08 3.9098408e-09 6.7743541e-09 -338.65192 0 427266 -338.65192 -338.65192 2.5414164e-09 3.8410351e-09 3.559256e-09 2.2395799e-10 -338.65192 0 Loop time of 42.3302 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.650015332 -338.651915366 -338.651915366 Force two-norm initial, final = 0.781639 9.18056e-12 Force max component initial, final = 0.599522 4.56492e-12 Final line search alpha, max atom move = 1 4.56492e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.128 | 39.128 | 39.128 | 0.0 | 92.44 Neigh | 0.50155 | 0.50155 | 0.50155 | 0.0 | 1.18 Comm | 0.79096 | 0.79096 | 0.79096 | 0.0 | 1.87 Output | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.00 Modify | 0.0028815 | 0.0028815 | 0.0028815 | 0.0 | 0.01 Other | | 1.906 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 427266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427266 -338.5714 -338.5714 100.0252 -362.99213 141.94881 521.11891 -338.5714 0 427300 -338.57319 -338.57319 9.6229763 -2.0126853 29.957619 0.92399481 -338.57319 0 427400 -338.57337 -338.57337 -1.3111545 -4.3290681 -0.45773353 0.85333821 -338.57337 0 427500 -338.57337 -338.57337 -0.95676945 -0.61353858 -0.64784368 -1.6089261 -338.57337 0 427600 -338.57337 -338.57337 0.63698507 0.27790496 0.77532262 0.85772764 -338.57337 0 427700 -338.57337 -338.57337 -0.004413442 -0.038180855 0.018083151 0.0068573778 -338.57337 0 427800 -338.57337 -338.57337 -0.0059866624 -0.003355301 0.0021781926 -0.016782879 -338.57337 0 427878 -338.57337 -338.57337 -0.00013465924 -0.00097232974 -0.0006854143 0.0012537663 -338.57337 0 Loop time of 22.9014 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.571403029 -338.573371368 -338.573371368 Force two-norm initial, final = 0.79416 2.25041e-06 Force max component initial, final = 0.619123 1.48933e-06 Final line search alpha, max atom move = 1 1.48933e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 90.05 Neigh | 0.78159 | 0.78159 | 0.78159 | 0.0 | 3.41 Comm | 0.3827 | 0.3827 | 0.3827 | 0.0 | 1.67 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.01 Other | | 1.112 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 427878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427878 -338.49725 -338.49725 95.701649 -336.87182 126.56833 497.40844 -338.49725 0 427900 -338.49883 -338.49883 -6.6729088 4.734565 -18.377406 -6.3758854 -338.49883 0 428000 -338.49899 -338.49899 0.95815992 0.8440667 0.29153457 1.7388785 -338.49899 0 428100 -338.49899 -338.49899 0.89903116 1.5307167 1.53983 -0.37345316 -338.49899 0 428200 -338.49899 -338.49899 -0.52927864 -0.22349313 -0.083114803 -1.281228 -338.49899 0 428300 -338.499 -338.499 -0.34456962 -0.13809526 -0.12299147 -0.77262213 -338.499 0 428400 -338.499 -338.499 -0.12401002 -0.16611877 -0.16037584 -0.045535455 -338.499 0 428482 -338.499 -338.499 0.062836659 0.080364902 0.020048079 0.088096998 -338.499 0 Loop time of 22.8555 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.49724585 -338.498995211 -338.498995211 Force two-norm initial, final = 0.749511 0.000146662 Force max component initial, final = 0.591043 0.000104667 Final line search alpha, max atom move = 1 0.000104667 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.272 | 20.272 | 20.272 | 0.0 | 88.70 Neigh | 1.0338 | 1.0338 | 1.0338 | 0.0 | 4.52 Comm | 0.49449 | 0.49449 | 0.49449 | 0.0 | 2.16 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 1.053 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 86 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 : 428482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428482 -338.43234 -338.43234 85.128547 -291.1583 108.6595 437.88444 -338.43234 0 428500 -338.43345 -338.43345 -3.9062499 -61.91507 63.919698 -13.723378 -338.43345 0 428600 -338.43368 -338.43368 0.79747718 1.0892456 -1.0868234 2.3900093 -338.43368 0 428700 -338.43368 -338.43368 -1.4342223 -1.571191 -1.3861017 -1.3453742 -338.43368 0 428800 -338.43368 -338.43368 -0.95125433 -1.3514117 -0.73512373 -0.76722761 -338.43368 0 428900 -338.43368 -338.43368 0.14058123 0.34270441 0.19633535 -0.11729608 -338.43368 0 429000 -338.43368 -338.43368 0.16922428 0.56208295 0.32685289 -0.381263 -338.43368 0 429100 -338.43368 -338.43368 0.0031685283 -0.009951606 -0.057122955 0.076580146 -338.43368 0 429200 -338.43368 -338.43368 0.01325311 0.034507117 0.024822003 -0.01956979 -338.43368 0 429300 -338.43368 -338.43368 0.001513169 -0.00011803947 0.0017640117 0.0028935348 -338.43368 0 429400 -338.43368 -338.43368 -0.0035475173 -0.0034275108 -0.0038375086 -0.0033775325 -338.43368 0 429500 -338.43368 -338.43368 0.0019828412 0.0044452735 0.0018366594 -0.00033340938 -338.43368 0 429600 -338.43368 -338.43368 -0.00024755389 0.00096592441 0.00085009562 -0.0025586817 -338.43368 0 429700 -338.43368 -338.43368 1.8332909e-08 -5.5797332e-09 4.1513393e-08 1.9065067e-08 -338.43368 0 429715 -338.43368 -338.43368 2.616676e-08 1.5435025e-07 -4.740745e-08 -2.8442525e-08 -338.43368 0 Loop time of 45.1774 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.43233895 -338.43368142 -338.43368142 Force two-norm initial, final = 0.65575 1.98358e-10 Force max component initial, final = 0.520391 1.83504e-10 Final line search alpha, max atom move = 1 1.83504e-10 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.308 | 41.308 | 41.308 | 0.0 | 91.44 Neigh | 0.77088 | 0.77088 | 0.77088 | 0.0 | 1.71 Comm | 0.91057 | 0.91057 | 0.91057 | 0.0 | 2.02 Output | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.00 Modify | 0.0030363 | 0.0030363 | 0.0030363 | 0.0 | 0.01 Other | | 2.184 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 429715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429715 -338.38033 -338.38033 69.278236 -230.78949 83.193808 355.43039 -338.38033 0 429800 -338.38118 -338.38118 -3.5790241 -2.6849217 -1.4225513 -6.6295992 -338.38118 0 429900 -338.38119 -338.38119 0.33609746 -1.7424274 2.2725652 0.47815456 -338.38119 0 430000 -338.38119 -338.38119 -0.39216176 -0.8981039 -0.17890755 -0.099473843 -338.38119 0 430100 -338.38119 -338.38119 -0.3548453 0.33752939 0.32655358 -1.7286189 -338.38119 0 430200 -338.38119 -338.38119 0.013233431 -0.027670551 -0.026577451 0.093948295 -338.38119 0 430300 -338.38119 -338.38119 0.0033027851 -0.044917867 0.018201009 0.036625213 -338.38119 0 430400 -338.38119 -338.38119 -0.00012142338 0.010584768 -0.0076536244 -0.0032954137 -338.38119 0 430500 -338.38119 -338.38119 -8.7637645e-05 -6.4461975e-05 -4.234273e-05 -0.00015610823 -338.38119 0 430600 -338.38119 -338.38119 1.7581704e-08 3.43204e-07 -2.9306279e-07 2.6039023e-09 -338.38119 0 430660 -338.38119 -338.38119 1.7768147e-08 1.1826337e-08 2.1503868e-08 1.9974237e-08 -338.38119 0 Loop time of 34.6017 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.380325339 -338.381190588 -338.381190588 Force two-norm initial, final = 0.527465 5.32832e-11 Force max component initial, final = 0.422463 2.55599e-11 Final line search alpha, max atom move = 1 2.55599e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.65 | 31.65 | 31.65 | 0.0 | 91.47 Neigh | 0.54267 | 0.54267 | 0.54267 | 0.0 | 1.57 Comm | 0.81585 | 0.81585 | 0.81585 | 0.0 | 2.36 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.05 Other | | 1.574 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 430660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430660 -338.34371 -338.34371 46.083329 -165.04752 56.047659 247.24985 -338.34371 0 430700 -338.34412 -338.34412 1.825612 -0.64913687 9.6384159 -3.5124431 -338.34412 0 430800 -338.34414 -338.34414 0.9076762 1.8536775 1.7272093 -0.8578582 -338.34414 0 430900 -338.34414 -338.34414 -0.23659171 -1.0943608 -0.14475973 0.52934543 -338.34414 0 431000 -338.34414 -338.34414 -0.70170891 -0.42606299 -0.89386414 -0.78519959 -338.34414 0 431100 -338.34414 -338.34414 0.1408361 0.24843796 0.42872635 -0.25465602 -338.34414 0 431200 -338.34414 -338.34414 -0.027141097 -0.031421153 0.005334274 -0.055336413 -338.34414 0 431300 -338.34414 -338.34414 -0.014283733 -0.042406117 -0.012702126 0.012257043 -338.34414 0 431400 -338.34414 -338.34414 -0.00031283625 -0.0010318982 0.0005047654 -0.00041137591 -338.34414 0 431500 -338.34414 -338.34414 1.5464306e-07 2.8121458e-07 1.5888626e-07 2.382833e-08 -338.34414 0 431600 -338.34414 -338.34414 1.7400853e-08 4.7917089e-09 8.1386026e-10 4.6596989e-08 -338.34414 0 431614 -338.34414 -338.34414 7.3041585e-09 1.0260688e-08 1.0293528e-09 1.0622435e-08 -338.34414 0 Loop time of 35.2198 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.343714077 -338.344142444 -338.344142444 Force two-norm initial, final = 0.36964 2.0092e-11 Force max component initial, final = 0.293913 1.26264e-11 Final line search alpha, max atom move = 1 1.26264e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 91.50 Neigh | 0.67219 | 0.67219 | 0.67219 | 0.0 | 1.91 Comm | 0.6446 | 0.6446 | 0.6446 | 0.0 | 1.83 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.018664 | 0.018664 | 0.018664 | 0.0 | 0.05 Other | | 1.657 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 431614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431614 -338.32414 -338.32414 24.948255 -88.712789 30.106462 133.45109 -338.32414 0 431700 -338.32426 -338.32426 1.1865394 2.8288615 -1.1621002 1.892857 -338.32426 0 431800 -338.32426 -338.32426 -0.99185533 -1.1029936 -1.1229937 -0.74957873 -338.32426 0 431900 -338.32427 -338.32427 -0.11418259 0.00054077462 -0.47899083 0.13590228 -338.32427 0 432000 -338.32427 -338.32427 0.096821111 0.010971217 0.14227779 0.13721432 -338.32427 0 432100 -338.32427 -338.32427 0.10786741 0.17188267 0.20948807 -0.057768512 -338.32427 0 432200 -338.32427 -338.32427 0.0046543272 0.0047470352 -0.0011546071 0.010370553 -338.32427 0 432300 -338.32427 -338.32427 -0.0002588524 -0.0002804155 -0.00054192921 4.5787511e-05 -338.32427 0 432400 -338.32427 -338.32427 -5.4642421e-08 -7.1767251e-07 3.7675667e-07 1.7698858e-07 -338.32427 0 432500 -338.32427 -338.32427 6.8215864e-10 -3.2039982e-10 1.2806409e-09 1.0862349e-09 -338.32427 0 432600 -338.32427 -338.32427 -7.1925352e-09 -1.8999905e-08 -5.1097528e-09 2.532052e-09 -338.32427 0 432640 -338.32427 -338.32427 -8.7529731e-10 -1.3174356e-09 4.9176084e-11 -1.3576324e-09 -338.32427 0 Loop time of 37.261 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.324136557 -338.324265254 -338.324265254 Force two-norm initial, final = 0.199406 3.63341e-12 Force max component initial, final = 0.158649 1.61393e-12 Final line search alpha, max atom move = 1 1.61393e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.768 | 34.768 | 34.768 | 0.0 | 93.31 Neigh | 0.16882 | 0.16882 | 0.16882 | 0.0 | 0.45 Comm | 0.5725 | 0.5725 | 0.5725 | 0.0 | 1.54 Output | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.00 Modify | 0.0025737 | 0.0025737 | 0.0025737 | 0.0 | 0.01 Other | | 1.749 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 432640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432640 -338.32239 -338.32239 1.629192 -9.3088348 2.2623495 11.934061 -338.32239 0 432700 -338.3224 -338.3224 -0.18434664 -0.15449856 1.414272 -1.8128134 -338.3224 0 432800 -338.3224 -338.3224 0.0039288859 -0.03966727 0.19448209 -0.14302816 -338.3224 0 432900 -338.3224 -338.3224 0.029604404 0.2906686 0.13017978 -0.33203517 -338.3224 0 433000 -338.3224 -338.3224 -0.26611652 -0.29362839 -0.40677159 -0.097949579 -338.3224 0 433100 -338.3224 -338.3224 0.33166767 0.16715776 0.46490167 0.36294359 -338.3224 0 433200 -338.3224 -338.3224 -0.056684453 -0.00060365944 -0.065704532 -0.10374517 -338.3224 0 433300 -338.3224 -338.3224 -0.02578144 -0.028879293 0.0040914271 -0.052556455 -338.3224 0 433400 -338.3224 -338.3224 -0.00090670866 0.00010945214 -0.00059740816 -0.00223217 -338.3224 0 433500 -338.3224 -338.3224 3.1190567e-09 3.4227744e-08 -3.2663603e-08 7.7930297e-09 -338.3224 0 433568 -338.3224 -338.3224 2.8591883e-09 -3.0045491e-10 2.8017192e-09 6.0763005e-09 -338.3224 0 Loop time of 33.5732 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.322387983 -338.322396583 -338.322396583 Force two-norm initial, final = 0.0219515 1.16413e-11 Force max component initial, final = 0.014188 7.22389e-12 Final line search alpha, max atom move = 1 7.22389e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.494 | 31.494 | 31.494 | 0.0 | 93.81 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.07 Comm | 0.68184 | 0.68184 | 0.68184 | 0.0 | 2.03 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.01 Other | | 1.37 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 433568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433568 -338.33854 -338.33854 -21.835437 68.169799 -24.358338 -109.31777 -338.33854 0 433600 -338.33862 -338.33862 4.9243397 9.5585606 1.0190026 4.1954559 -338.33862 0 433700 -338.33863 -338.33863 2.036155 3.0730462 1.7596889 1.2757301 -338.33863 0 433800 -338.33863 -338.33863 0.66632042 0.37677757 0.64031847 0.98186523 -338.33863 0 433900 -338.33863 -338.33863 -0.39667216 -0.46706567 -0.32617904 -0.39677176 -338.33863 0 434000 -338.33863 -338.33863 0.089992587 0.078480765 0.073892038 0.11760496 -338.33863 0 434100 -338.33863 -338.33863 0.028561079 -8.2457262e-05 0.023549009 0.062216686 -338.33863 0 434170 -338.33863 -338.33863 0.0039115011 -0.0034621224 0.0062077838 0.0089888417 -338.33863 0 Loop time of 22.1984 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.338537846 -338.338626178 -338.338626178 Force two-norm initial, final = 0.160567 1.47402e-05 Force max component initial, final = 0.129965 1.06868e-05 Final line search alpha, max atom move = 1 1.06868e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.482 | 20.482 | 20.482 | 0.0 | 92.27 Neigh | 0.24979 | 0.24979 | 0.24979 | 0.0 | 1.13 Comm | 0.51116 | 0.51116 | 0.51116 | 0.0 | 2.30 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.10 Other | | 0.9336 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434170 -338.3719 -338.3719 -41.829214 145.62007 -50.126533 -220.98118 -338.3719 0 434200 -338.37222 -338.37222 -8.7070957 34.130514 -41.665113 -18.586688 -338.37222 0 434300 -338.37225 -338.37225 1.6211143 -0.054245984 2.3585967 2.5589921 -338.37225 0 434400 -338.37225 -338.37225 -0.56707547 -1.225437 -0.65217609 0.17638668 -338.37225 0 434500 -338.37225 -338.37225 -0.077863953 -0.021394666 -0.5963124 0.38411521 -338.37225 0 434600 -338.37225 -338.37225 0.1847186 0.17157559 0.25810015 0.12448006 -338.37225 0 434700 -338.37225 -338.37225 0.024631916 0.063891177 0.029342884 -0.019338314 -338.37225 0 434748 -338.37225 -338.37225 0.00049375057 0.010804259 0.0097510947 -0.019074102 -338.37225 0 Loop time of 21.4214 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 = -338.371901614 -338.372251748 -338.372251748 Force two-norm initial, final = 0.329192 3.20608e-05 Force max component initial, final = 0.262709 2.26771e-05 Final line search alpha, max atom move = 1 2.26771e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 91.76 Neigh | 0.39561 | 0.39561 | 0.39561 | 0.0 | 1.85 Comm | 0.43199 | 0.43199 | 0.43199 | 0.0 | 2.02 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.9347 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434748 -338.421 -338.421 -61.874728 213.19914 -74.218764 -324.60456 -338.421 0 434800 -338.42172 -338.42172 -2.0226691 -1.2358542 4.6092942 -9.4414473 -338.42172 0 434900 -338.42175 -338.42175 0.34575099 2.5559604 -0.05801236 -1.4606951 -338.42175 0 435000 -338.42175 -338.42175 -0.30757151 -0.58235442 0.26644185 -0.60680197 -338.42175 0 435100 -338.42175 -338.42175 -0.039712414 -0.053297568 -0.053968153 -0.01187152 -338.42175 0 435200 -338.42175 -338.42175 -0.036766604 -0.027968108 -0.036602345 -0.045729359 -338.42175 0 435282 -338.42175 -338.42175 -0.0073113755 -0.016115952 -0.027873939 0.022055764 -338.42175 0 Loop time of 19.8589 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.421002861 -338.421754052 -338.421754052 Force two-norm initial, final = 0.482969 4.86168e-05 Force max component initial, final = 0.385872 3.31344e-05 Final line search alpha, max atom move = 1 3.31344e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 91.62 Neigh | 0.33735 | 0.33735 | 0.33735 | 0.0 | 1.70 Comm | 0.3091 | 0.3091 | 0.3091 | 0.0 | 1.56 Output | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.10 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.01 Other | | 0.9959 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435282 -338.48347 -338.48347 -79.165655 270.24171 -99.687742 -408.05093 -338.48347 0 435300 -338.48451 -338.48451 -10.279056 -10.19197 -13.989052 -6.6561451 -338.48451 0 435400 -338.48467 -338.48467 -0.18601015 -9.3830735 -3.6694748 12.494518 -338.48467 0 435500 -338.48468 -338.48468 0.37864728 -0.15568383 -0.4782937 1.7699194 -338.48468 0 435600 -338.48468 -338.48468 0.39075582 0.16708296 0.0019949165 1.0031896 -338.48468 0 435700 -338.48468 -338.48468 0.66743186 1.1598916 0.77226665 0.070137371 -338.48468 0 435800 -338.48468 -338.48468 -0.06520633 0.12693475 -0.24352518 -0.079028563 -338.48468 0 435900 -338.48468 -338.48468 -0.015655806 0.057444515 -0.1145111 0.010099163 -338.48468 0 436000 -338.48468 -338.48468 -0.010290305 -0.0019492722 -0.069418287 0.040496643 -338.48468 0 436100 -338.48468 -338.48468 0.0173339 0.013477277 0.044902839 -0.006378414 -338.48468 0 436200 -338.48468 -338.48468 0.0031605966 0.0054854079 0.00057223534 0.0034241465 -338.48468 0 436300 -338.48468 -338.48468 -2.2511763e-07 6.9537389e-06 4.1242092e-06 -1.1753301e-05 -338.48468 0 436333 -338.48468 -338.48468 -1.0590075e-06 -1.1415466e-06 -6.8001897e-07 -1.3554568e-06 -338.48468 0 Loop time of 39.2149 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.483474237 -338.484683436 -338.484683436 Force two-norm initial, final = 0.610019 3.96875e-09 Force max component initial, final = 0.485019 1.6113e-09 Final line search alpha, max atom move = 1 1.6113e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.812 | 35.812 | 35.812 | 0.0 | 91.32 Neigh | 0.9106 | 0.9106 | 0.9106 | 0.0 | 2.32 Comm | 0.54014 | 0.54014 | 0.54014 | 0.0 | 1.38 Output | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.05 Modify | 0.0026159 | 0.0026159 | 0.0026159 | 0.0 | 0.01 Other | | 1.928 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 436333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436333 -338.55594 -338.55594 -88.810964 317.64403 -117.16077 -466.91615 -338.55594 0 436400 -338.55751 -338.55751 0.036198067 -4.8630953 -4.6537685 9.6254579 -338.55751 0 436500 -338.55756 -338.55756 -0.55616954 1.5523778 -1.6472253 -1.5736611 -338.55756 0 436600 -338.55756 -338.55756 0.3796708 -0.11281913 0.76354212 0.4882894 -338.55756 0 436700 -338.55756 -338.55756 0.19254549 0.089990823 0.50413855 -0.016492907 -338.55756 0 436800 -338.55756 -338.55756 -0.44234797 -0.60173213 -0.44026969 -0.28504208 -338.55756 0 436900 -338.55756 -338.55756 0.056235065 0.077076044 0.00015673559 0.091472417 -338.55756 0 437000 -338.55756 -338.55756 -0.015386435 -0.034272076 0.044958361 -0.056845589 -338.55756 0 437100 -338.55756 -338.55756 0.0085238702 0.0003530524 0.0083406844 0.016877874 -338.55756 0 437200 -338.55756 -338.55756 0.0010236127 0.00058486807 0.00046313679 0.0020228331 -338.55756 0 437300 -338.55756 -338.55756 0.00024641346 0.00040822634 0.00028549639 4.5517645e-05 -338.55756 0 437400 -338.55756 -338.55756 -9.2676266e-06 -9.4619992e-06 -8.4849925e-06 -9.855888e-06 -338.55756 0 437500 -338.55756 -338.55756 1.3218317e-08 2.2007475e-08 7.9009103e-09 9.7465643e-09 -338.55756 0 437510 -338.55756 -338.55756 5.1604286e-08 5.5902328e-08 9.1129727e-08 7.7808033e-09 -338.55756 0 Loop time of 43.959 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.555938143 -338.55756228 -338.55756228 Force two-norm initial, final = 0.704166 1.31107e-10 Force max component initial, final = 0.554915 1.08305e-10 Final line search alpha, max atom move = 1 1.08305e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.087 | 40.087 | 40.087 | 0.0 | 91.19 Neigh | 1.0433 | 1.0433 | 1.0433 | 0.0 | 2.37 Comm | 1.0098 | 1.0098 | 1.0098 | 0.0 | 2.30 Output | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.00 Modify | 0.023409 | 0.023409 | 0.023409 | 0.0 | 0.05 Other | | 1.795 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437510 -338.63383 -338.63383 -96.253721 343.37105 -133.24331 -498.8889 -338.63383 0 437600 -338.63569 -338.63569 -5.5056365 -3.7171424 -6.6608157 -6.1389513 -338.63569 0 437700 -338.6357 -338.6357 -4.8941903 -3.2519554 -6.8301236 -4.6004919 -338.6357 0 437800 -338.63571 -338.63571 0.3387169 0.56001954 0.46414941 -0.0080182507 -338.63571 0 437900 -338.63571 -338.63571 -0.22050821 -0.034399288 -0.3240242 -0.30310113 -338.63571 0 438000 -338.63571 -338.63571 -0.081469271 -0.062182232 -0.04399565 -0.13822993 -338.63571 0 438100 -338.63571 -338.63571 0.00088078906 -0.027320604 0.058748254 -0.028785282 -338.63571 0 438200 -338.63571 -338.63571 0.010783316 0.0011527089 0.012284108 0.018913132 -338.63571 0 438300 -338.63571 -338.63571 2.5630699e-07 -8.346545e-07 8.2443767e-06 -6.6408012e-06 -338.63571 0 438377 -338.63571 -338.63571 -9.4458288e-09 -3.7239093e-09 3.4390085e-08 -5.9003662e-08 -338.63571 0 Loop time of 32.6509 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.633826684 -338.635705758 -338.635705758 Force two-norm initial, final = 0.756753 2.83506e-10 Force max component initial, final = 0.59282 7.01232e-11 Final line search alpha, max atom move = 1 7.01232e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.473 | 29.473 | 29.473 | 0.0 | 90.27 Neigh | 0.84307 | 0.84307 | 0.84307 | 0.0 | 2.58 Comm | 0.69029 | 0.69029 | 0.69029 | 0.0 | 2.11 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.01 Other | | 1.642 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438377 -338.71139 -338.71139 -94.691622 351.14583 -144.43174 -490.78896 -338.71139 0 438400 -338.71305 -338.71305 -10.550261 -94.587304 41.557575 21.378947 -338.71305 0 438500 -338.71326 -338.71326 -3.2109738 0.58389087 10.846881 -21.063693 -338.71326 0 438600 -338.71327 -338.71327 0.15931023 0.90710579 0.33665248 -0.76582758 -338.71327 0 438700 -338.71327 -338.71327 -0.14568507 -0.71957935 0.029595549 0.25292859 -338.71327 0 438800 -338.71327 -338.71327 -0.18787773 -0.088629988 -0.191994 -0.2830092 -338.71327 0 438900 -338.71327 -338.71327 -0.005815667 -0.0055384197 0.0017544487 -0.01366303 -338.71327 0 438983 -338.71327 -338.71327 -0.0028316044 -0.0037237446 -0.00143147 -0.0033395986 -338.71327 0 Loop time of 23.0461 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.711392915 -338.713267204 -338.713267204 Force two-norm initial, final = 0.75675 6.73271e-06 Force max component initial, final = 0.583106 4.42205e-06 Final line search alpha, max atom move = 1 4.42205e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.971 | 20.971 | 20.971 | 0.0 | 91.00 Neigh | 0.6401 | 0.6401 | 0.6401 | 0.0 | 2.78 Comm | 0.42449 | 0.42449 | 0.42449 | 0.0 | 1.84 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.01 Other | | 1.009 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438983 -338.78186 -338.78186 -85.847806 333.17229 -148.15508 -442.56062 -338.78186 0 439000 -338.78319 -338.78319 -5.0008218 -13.243921 -10.159066 8.4005222 -338.78319 0 439100 -338.78341 -338.78341 3.9072576 15.398112 -1.0335003 -2.6428385 -338.78341 0 439200 -338.78342 -338.78342 0.22195005 -0.97238783 2.8990151 -1.2607772 -338.78342 0 439300 -338.78342 -338.78342 0.18228341 0.8726216 -0.37705029 0.051278913 -338.78342 0 439400 -338.78342 -338.78342 0.035754795 0.023931465 -0.027969678 0.1113026 -338.78342 0 439500 -338.78342 -338.78342 -0.080486824 -0.061354569 -0.081808233 -0.098297671 -338.78342 0 439600 -338.78342 -338.78342 0.012684681 0.017762968 0.016987967 0.003303107 -338.78342 0 439700 -338.78342 -338.78342 -0.0054583206 -0.008280104 -0.010038331 0.0019434735 -338.78342 0 439800 -338.78342 -338.78342 -2.6040689e-08 -3.6487853e-07 6.0476867e-07 -3.1801222e-07 -338.78342 0 439900 -338.78342 -338.78342 1.1333964e-08 3.1478361e-08 -8.3521005e-08 8.6044536e-08 -338.78342 0 439994 -338.78342 -338.78342 2.1122321e-09 -4.8972903e-10 1.0308471e-08 -3.482046e-09 -338.78342 0 Loop time of 38.1508 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.781855144 -338.78341766 -338.78341766 Force two-norm initial, final = 0.698542 1.40434e-11 Force max component initial, final = 0.525728 1.22463e-11 Final line search alpha, max atom move = 1 1.22463e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.684 | 34.684 | 34.684 | 0.0 | 90.91 Neigh | 1.0349 | 1.0349 | 1.0349 | 0.0 | 2.71 Comm | 0.61825 | 0.61825 | 0.61825 | 0.0 | 1.62 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.022936 | 0.022936 | 0.022936 | 0.0 | 0.06 Other | | 1.79 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 439994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439994 -338.83788 -338.83788 -64.827671 294.37471 -142.62551 -346.23222 -338.83788 0 440000 -338.83855 -338.83855 -23.109515 -26.684273 -16.475021 -26.16925 -338.83855 0 440100 -338.83887 -338.83887 -2.7572419 -7.6370615 3.8656242 -4.5002883 -338.83887 0 440200 -338.83889 -338.83889 0.14673609 -0.16385482 0.282269 0.32179409 -338.83889 0 440300 -338.83889 -338.83889 -1.3211699 0.12327831 -2.5017072 -1.5850807 -338.83889 0 440400 -338.83889 -338.83889 -0.013384016 0.10907852 0.099476791 -0.24870736 -338.83889 0 440500 -338.83889 -338.83889 0.013088938 -0.14078786 -0.07794405 0.25799872 -338.83889 0 440511 -338.83889 -338.83889 0.00065876536 -0.022705221 -0.028495783 0.0531773 -338.83889 0 Loop time of 20.1545 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.837883254 -338.838891921 -338.838891921 Force two-norm initial, final = 0.578986 8.27645e-05 Force max component initial, final = 0.411243 6.31689e-05 Final line search alpha, max atom move = 1 6.31689e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 88.81 Neigh | 1.054 | 1.054 | 1.054 | 0.0 | 5.23 Comm | 0.38489 | 0.38489 | 0.38489 | 0.0 | 1.91 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.017634 | 0.017634 | 0.017634 | 0.0 | 0.09 Other | | 0.7995 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 440511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440511 -338.8724 -338.8724 -38.97122 227.334 -132.43478 -211.81288 -338.8724 0 440600 -338.8728 -338.8728 -7.7899217 -13.592531 -9.7789822 0.001747866 -338.8728 0 440700 -338.87281 -338.87281 0.69458153 0.63024029 0.76386744 0.68963687 -338.87281 0 440800 -338.87281 -338.87281 0.11292731 0.97609588 0.73791425 -1.3752282 -338.87281 0 440900 -338.87281 -338.87281 -0.08328105 -0.038980494 -0.28237929 0.071516637 -338.87281 0 441000 -338.87281 -338.87281 0.065075255 0.061462009 0.05154282 0.082220935 -338.87281 0 441100 -338.87281 -338.87281 -0.0038935981 0.014865553 -0.0058431351 -0.020703212 -338.87281 0 441200 -338.87281 -338.87281 -0.005448489 -0.0050366483 0.0024644929 -0.013773312 -338.87281 0 441300 -338.87281 -338.87281 -0.0037460601 0.0017749564 -0.006644473 -0.0063686636 -338.87281 0 441400 -338.87281 -338.87281 -9.7821044e-06 -3.663238e-05 -4.1222319e-05 4.8508385e-05 -338.87281 0 441464 -338.87281 -338.87281 1.4483118e-06 1.4078825e-05 -1.4253913e-05 4.5200239e-06 -338.87281 0 Loop time of 35.7342 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872400226 -338.872812929 -338.872812929 Force two-norm initial, final = 0.408478 2.44838e-08 Force max component initial, final = 0.269989 1.69301e-08 Final line search alpha, max atom move = 1 1.69301e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.112 | 33.112 | 33.112 | 0.0 | 92.66 Neigh | 0.57871 | 0.57871 | 0.57871 | 0.0 | 1.62 Comm | 0.4734 | 0.4734 | 0.4734 | 0.0 | 1.32 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.01 Other | | 1.567 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441464 -338.87994 -338.87994 -9.6072982 137.13257 -117.01497 -48.939494 -338.87994 0 441500 -338.87999 -338.87999 -2.9298253 -6.5894939 -2.3088005 0.10881847 -338.87999 0 441600 -338.87999 -338.87999 -0.75815783 -2.0926332 2.0594607 -2.241301 -338.87999 0 441700 -338.87999 -338.87999 -0.65927231 -1.1783497 -1.9893496 1.1898824 -338.87999 0 441800 -338.88 -338.88 -0.68072764 -0.84847902 0.45034226 -1.6440462 -338.88 0 441900 -338.88 -338.88 -0.020527795 0.14334627 0.071307179 -0.27623683 -338.88 0 442000 -338.88 -338.88 0.046504105 0.062189711 0.0083458802 0.068976722 -338.88 0 442100 -338.88 -338.88 -0.014135041 0.0016930535 -0.013351297 -0.030746881 -338.88 0 442200 -338.88 -338.88 0.003352668 -0.0012622865 0.0047232462 0.0065970444 -338.88 0 442205 -338.88 -338.88 -0.0017495508 -0.003117168 0.00017405899 -0.0023055434 -338.88 0 Loop time of 27.4137 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879938624 -338.879995464 -338.879995464 Force two-norm initial, final = 0.223162 8.2947e-06 Force max component initial, final = 0.162854 3.70126e-06 Final line search alpha, max atom move = 1 3.70126e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.496 | 25.496 | 25.496 | 0.0 | 93.00 Neigh | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.50 Comm | 0.50868 | 0.50868 | 0.50868 | 0.0 | 1.86 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.018149 | 0.018149 | 0.018149 | 0.0 | 0.07 Other | | 1.254 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442205 -338.85771 -338.85771 27.754593 35.632375 -92.2642 139.8956 -338.85771 0 442300 -338.85788 -338.85788 2.0799299 3.5931877 0.12404934 2.5225526 -338.85788 0 442400 -338.85789 -338.85789 0.20841531 0.75634046 -0.27035436 0.13925984 -338.85789 0 442500 -338.85789 -338.85789 0.2802715 0.67290297 -0.49918039 0.66709191 -338.85789 0 442600 -338.85789 -338.85789 -0.013034513 -0.017963712 -0.050039137 0.028899312 -338.85789 0 442700 -338.85789 -338.85789 0.05792442 0.007768587 0.11890563 0.047099038 -338.85789 0 442800 -338.85789 -338.85789 0.01367467 -0.0066151625 0.047220581 0.0004185913 -338.85789 0 442900 -338.85789 -338.85789 0.013555412 -0.0045843948 0.024961298 0.020289332 -338.85789 0 443000 -338.85789 -338.85789 -0.0077343484 -0.0079406357 -0.0079948427 -0.0072675668 -338.85789 0 443100 -338.85789 -338.85789 0.010928075 0.0090483212 0.010906003 0.0128299 -338.85789 0 443200 -338.85789 -338.85789 -0.0037525081 -0.0032409244 -0.0030712161 -0.0049453837 -338.85789 0 443205 -338.85789 -338.85789 -0.0020931008 -0.0049700254 -0.0010603377 -0.00024893935 -338.85789 0 Loop time of 36.9966 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.857713177 -338.857885531 -338.857885531 Force two-norm initial, final = 0.210213 6.72395e-06 Force max component initial, final = 0.166133 5.90221e-06 Final line search alpha, max atom move = 1 5.90221e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.354 | 34.354 | 34.354 | 0.0 | 92.86 Neigh | 0.37968 | 0.37968 | 0.37968 | 0.0 | 1.03 Comm | 0.52212 | 0.52212 | 0.52212 | 0.0 | 1.41 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.11 Other | | 1.701 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 443205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443205 -338.80656 -338.80656 61.539558 -72.848326 -64.345894 321.81289 -338.80656 0 443300 -338.80736 -338.80736 0.48788874 -0.54850231 0.60954249 1.402626 -338.80736 0 443400 -338.80736 -338.80736 0.8872519 0.12670793 3.6465562 -1.1115084 -338.80736 0 443500 -338.80736 -338.80736 -0.16853447 -0.38551872 0.37051462 -0.49059931 -338.80736 0 443600 -338.80736 -338.80736 0.054328918 0.11841359 0.054273662 -0.0097005001 -338.80736 0 443700 -338.80736 -338.80736 -0.013350812 -0.020432139 -0.050433794 0.030813496 -338.80736 0 443800 -338.80736 -338.80736 0.018416746 0.031498094 0.019917918 0.0038342272 -338.80736 0 443900 -338.80736 -338.80736 -0.0013002278 -0.00035740924 -0.001177083 -0.0023661911 -338.80736 0 444000 -338.80736 -338.80736 8.0540424e-08 1.1018411e-07 2.754024e-07 -1.4396525e-07 -338.80736 0 444045 -338.80736 -338.80736 1.0703597e-07 8.8524236e-08 1.4468653e-07 8.7897159e-08 -338.80736 0 Loop time of 31.3602 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.806561758 -338.807363985 -338.807363985 Force two-norm initial, final = 0.415733 2.27655e-10 Force max component initial, final = 0.382183 1.71848e-10 Final line search alpha, max atom move = 1 1.71848e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.753 | 28.753 | 28.753 | 0.0 | 91.69 Neigh | 0.54554 | 0.54554 | 0.54554 | 0.0 | 1.74 Comm | 0.51119 | 0.51119 | 0.51119 | 0.0 | 1.63 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 0.01 Other | | 1.548 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 444045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444045 -338.73066 -338.73066 95.145346 -166.50115 -35.844856 487.78205 -338.73066 0 444100 -338.73236 -338.73236 -1.496917 -6.4537008 8.7343142 -6.7713644 -338.73236 0 444200 -338.73242 -338.73242 1.0108369 4.7392381 1.4975638 -3.2042913 -338.73242 0 444300 -338.73243 -338.73243 1.102402 -0.19747748 1.1164174 2.3882662 -338.73243 0 444400 -338.73243 -338.73243 -0.07670192 0.019416636 -0.16425731 -0.085265086 -338.73243 0 444460 -338.73243 -338.73243 0.075026183 0.031169078 0.10356427 0.090345203 -338.73243 0 Loop time of 16.0938 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 = -338.730656243 -338.732425817 -338.732425817 Force two-norm initial, final = 0.637482 0.000170702 Force max component initial, final = 0.579338 0.000123017 Final line search alpha, max atom move = 1 0.000123017 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.31 | 14.31 | 14.31 | 0.0 | 88.91 Neigh | 0.7294 | 0.7294 | 0.7294 | 0.0 | 4.53 Comm | 0.32111 | 0.32111 | 0.32111 | 0.0 | 2.00 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.7324 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444460 -338.63659 -338.63659 119.92246 -244.85122 -11.184593 615.8032 -338.63659 0 444500 -338.63912 -338.63912 45.851349 36.033299 52.931633 48.589116 -338.63912 0 444600 -338.63933 -338.63933 0.21159519 0.53908023 -0.56460375 0.66030909 -338.63933 0 444700 -338.63933 -338.63933 0.41483943 0.59744419 0.07419232 0.57288178 -338.63933 0 444800 -338.63933 -338.63933 -0.017970663 -0.085139372 -0.21060524 0.24183262 -338.63933 0 444900 -338.63933 -338.63933 0.056701027 -0.029767726 0.076851644 0.12301916 -338.63933 0 445000 -338.63933 -338.63933 0.0011564937 0.0033424712 -0.00061026245 0.00073727221 -338.63933 0 445013 -338.63933 -338.63933 0.0016654169 -0.002520081 0.0068720976 0.00064423422 -338.63933 0 Loop time of 20.928 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.636591693 -338.639326381 -338.639326381 Force two-norm initial, final = 0.816417 8.82095e-06 Force max component initial, final = 0.73149 8.16406e-06 Final line search alpha, max atom move = 1 8.16406e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.152 | 19.152 | 19.152 | 0.0 | 91.52 Neigh | 0.52456 | 0.52456 | 0.52456 | 0.0 | 2.51 Comm | 0.50453 | 0.50453 | 0.50453 | 0.0 | 2.41 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.01 Other | | 0.7448 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445013 -338.53195 -338.53195 134.56033 -299.99773 6.3836908 697.29501 -338.53195 0 445100 -338.53534 -338.53534 -2.6235599 10.957071 -16.560718 -2.2670322 -338.53534 0 445200 -338.53535 -338.53535 -1.7726532 -3.1155321 -0.44270913 -1.7597183 -338.53535 0 445300 -338.53535 -338.53535 0.0076316001 -0.11879884 -0.12764519 0.26933883 -338.53535 0 445400 -338.53535 -338.53535 0.077603421 -0.077540348 0.21116049 0.099190123 -338.53535 0 445500 -338.53535 -338.53535 0.056005789 0.17071033 -0.11944134 0.11674838 -338.53535 0 445600 -338.53535 -338.53535 -0.029652791 -0.071591926 -0.011300893 -0.006065555 -338.53535 0 445700 -338.53535 -338.53535 -0.0028471621 0.069389022 -0.073378559 -0.0045519485 -338.53535 0 445800 -338.53535 -338.53535 -0.030405979 -0.025260307 -0.0436347 -0.022322931 -338.53535 0 445900 -338.53535 -338.53535 0.0001331784 -0.00067112257 -0.00012067542 0.0011913332 -338.53535 0 446000 -338.53535 -338.53535 4.8010397e-06 3.2592302e-06 7.6659337e-06 3.4779551e-06 -338.53535 0 446100 -338.53535 -338.53535 -4.6249134e-06 -4.9535214e-06 -5.0783212e-06 -3.8428976e-06 -338.53535 0 446196 -338.53535 -338.53535 -1.8104393e-08 -4.6965801e-09 -1.1276241e-08 -3.8340358e-08 -338.53535 0 Loop time of 43.9634 on 1 procs for 1183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.531948119 -338.535348545 -338.535348545 Force two-norm initial, final = 0.934005 5.02367e-11 Force max component initial, final = 0.82844 4.55423e-11 Final line search alpha, max atom move = 1 4.55423e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.545 | 40.545 | 40.545 | 0.0 | 92.22 Neigh | 0.62877 | 0.62877 | 0.62877 | 0.0 | 1.43 Comm | 0.62369 | 0.62369 | 0.62369 | 0.0 | 1.42 Output | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.00 Modify | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.10 Other | | 2.122 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 446196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446196 -338.42409 -338.42409 140.41289 -330.51163 19.882571 731.86773 -338.42409 0 446200 -338.42643 -338.42643 190.70987 313.49071 1.8682534 256.77064 -338.42643 0 446300 -338.42771 -338.42771 -2.2429686 3.8797224 2.8546432 -13.463272 -338.42771 0 446400 -338.42773 -338.42773 -0.061609294 -1.4144971 0.98738987 0.24227932 -338.42773 0 446500 -338.42773 -338.42773 0.091181685 0.20867206 -0.013850429 0.078723428 -338.42773 0 446600 -338.42773 -338.42773 0.0074895002 0.062365797 -0.0581636 0.018266303 -338.42773 0 446700 -338.42773 -338.42773 -0.0021478824 -0.045360174 0.032777194 0.0061393319 -338.42773 0 446800 -338.42773 -338.42773 -0.00033248924 -0.0053064679 0.0058844966 -0.0015754964 -338.42773 0 446900 -338.42773 -338.42773 -0.00018167806 -0.00022547547 0.00043064704 -0.00075020575 -338.42773 0 447000 -338.42773 -338.42773 7.7973485e-09 -3.2643448e-09 1.6949905e-08 9.7064856e-09 -338.42773 0 447100 -338.42773 -338.42773 -4.6862618e-10 1.3846664e-09 -7.4167683e-09 4.6262234e-09 -338.42773 0 447145 -338.42773 -338.42773 -1.2150222e-09 -3.6539067e-09 3.4780182e-10 -3.3896165e-10 -338.42773 0 Loop time of 36.3836 on 1 procs for 949 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 = -338.424090728 -338.427729167 -338.427729167 Force two-norm initial, final = 0.987403 5.58085e-12 Force max component initial, final = 0.869692 4.34423e-12 Final line search alpha, max atom move = 1 4.34423e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 90.93 Neigh | 0.95808 | 0.95808 | 0.95808 | 0.0 | 2.63 Comm | 0.62655 | 0.62655 | 0.62655 | 0.0 | 1.72 Output | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.00 Modify | 0.0024447 | 0.0024447 | 0.0024447 | 0.0 | 0.01 Other | | 1.714 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447145 -338.31946 -338.31946 137.38237 -336.35052 27.127636 721.36999 -338.31946 0 447200 -338.3228 -338.3228 6.8666391 -13.498243 40.512357 -6.4141968 -338.3228 0 447300 -338.32291 -338.32291 3.8055681 -3.3649247 4.5417869 10.239842 -338.32291 0 447400 -338.32291 -338.32291 0.24013131 0.03248427 0.75436258 -0.066452927 -338.32291 0 447500 -338.32291 -338.32291 0.012521692 0.01434625 0.044207688 -0.020988864 -338.32291 0 447600 -338.32291 -338.32291 -0.12562451 -0.059866724 -0.11800875 -0.19899805 -338.32291 0 447700 -338.32291 -338.32291 -0.015369263 0.01678913 -0.025088383 -0.037808535 -338.32291 0 447800 -338.32291 -338.32291 -5.2235052e-05 0.0012538726 -0.0005094795 -0.00090109826 -338.32291 0 447821 -338.32291 -338.32291 -0.00054004538 -0.00050054974 0.0003163267 -0.0014359131 -338.32291 0 Loop time of 25.8099 on 1 procs for 676 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 = -338.319462811 -338.322909404 -338.322909404 Force two-norm initial, final = 0.978179 1.90396e-06 Force max component initial, final = 0.857406 1.7064e-06 Final line search alpha, max atom move = 1 1.7064e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.869 | 22.869 | 22.869 | 0.0 | 88.61 Neigh | 1.0932 | 1.0932 | 1.0932 | 0.0 | 4.24 Comm | 0.53119 | 0.53119 | 0.53119 | 0.0 | 2.06 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.314 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 447821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447821 -338.22336 -338.22336 127.76523 -318.87836 31.461345 670.71271 -338.22336 0 447900 -338.22625 -338.22625 -12.49472 -8.080197 -12.629072 -16.774892 -338.22625 0 448000 -338.22628 -338.22628 1.5368388 0.70616479 0.49521465 3.4091369 -338.22628 0 448100 -338.22628 -338.22628 -0.90144596 -1.628772 -1.2475992 0.17203328 -338.22628 0 448200 -338.22628 -338.22628 -0.58661457 -1.1004308 0.59844648 -1.2578594 -338.22628 0 448300 -338.22628 -338.22628 0.039090364 0.14537817 -0.095125997 0.067018919 -338.22628 0 448400 -338.22628 -338.22628 -0.0050637919 0.00059452831 -0.0034537297 -0.012332174 -338.22628 0 448500 -338.22628 -338.22628 0.0021549586 0.00016382073 0.00068306189 0.0056179931 -338.22628 0 448600 -338.22628 -338.22628 -7.2771276e-06 -6.5326666e-06 -6.7207797e-06 -8.5779365e-06 -338.22628 0 448700 -338.22628 -338.22628 2.2872014e-08 2.1936883e-08 2.072914e-08 2.595002e-08 -338.22628 0 448800 -338.22628 -338.22628 9.9164601e-09 2.4316638e-08 7.8667137e-09 -2.4339713e-09 -338.22628 0 448900 -338.22628 -338.22628 -2.0416761e-09 -2.9807247e-09 -1.6325692e-09 -1.5117345e-09 -338.22628 0 448915 -338.22628 -338.22628 1.3642535e-09 2.1753412e-09 5.076843e-10 1.409735e-09 -338.22628 0 Loop time of 40.7045 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.223361107 -338.22628153 -338.22628153 Force two-norm initial, final = 0.912564 4.65701e-12 Force max component initial, final = 0.79737 2.58732e-12 Final line search alpha, max atom move = 1 2.58732e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.331 | 37.331 | 37.331 | 0.0 | 91.71 Neigh | 0.76503 | 0.76503 | 0.76503 | 0.0 | 1.88 Comm | 0.65544 | 0.65544 | 0.65544 | 0.0 | 1.61 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.00 Modify | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.01 Other | | 1.95 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 448915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448915 -338.13982 -338.13982 113.18982 -283.17087 31.230258 591.51008 -338.13982 0 449000 -338.14199 -338.14199 -16.815837 -10.45843 -23.920444 -16.068636 -338.14199 0 449100 -338.14204 -338.14204 -0.31274395 -1.4312793 -0.24654114 0.7395886 -338.14204 0 449200 -338.14204 -338.14204 0.14383476 0.40088955 -0.52769354 0.55830826 -338.14204 0 449300 -338.14204 -338.14204 0.14464113 0.08696398 0.28712331 0.059836098 -338.14204 0 449400 -338.14204 -338.14204 0.039288795 0.025908641 0.035360809 0.056596936 -338.14204 0 449500 -338.14204 -338.14204 0.059029833 0.041103706 0.12903815 0.0069476431 -338.14204 0 449600 -338.14204 -338.14204 -0.019832789 0.015779494 -0.028191419 -0.047086442 -338.14204 0 449700 -338.14204 -338.14204 5.2894932e-05 -0.00016203791 0.00040134433 -8.0621625e-05 -338.14204 0 449800 -338.14204 -338.14204 -3.3654775e-08 -6.0971959e-07 4.3281684e-07 7.5938428e-08 -338.14204 0 449876 -338.14204 -338.14204 6.2546558e-09 -7.3127213e-09 1.3547911e-08 1.2528778e-08 -338.14204 0 Loop time of 36.4659 on 1 procs for 961 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 = -338.139818456 -338.142043932 -338.142043932 Force two-norm initial, final = 0.805544 3.32971e-11 Force max component initial, final = 0.703358 1.61111e-11 Final line search alpha, max atom move = 1 1.61111e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.669 | 32.669 | 32.669 | 0.0 | 89.59 Neigh | 1.2891 | 1.2891 | 1.2891 | 0.0 | 3.54 Comm | 0.84137 | 0.84137 | 0.84137 | 0.0 | 2.31 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.01 Other | | 1.664 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 449876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449876 -338.07188 -338.07188 89.333338 -237.25512 25.067302 480.18783 -338.07188 0 449900 -338.07317 -338.07317 19.215725 -27.616968 40.237867 45.026275 -338.07317 0 450000 -338.07334 -338.07334 -3.2478191 -1.4140085 -7.0297771 -1.2996716 -338.07334 0 450100 -338.07334 -338.07334 -0.28331338 -3.1938853 0.59406939 1.7498757 -338.07334 0 450200 -338.07335 -338.07335 0.39938062 1.69746 0.41873927 -0.91805736 -338.07335 0 450300 -338.07335 -338.07335 -0.34563724 -0.90445893 0.12479117 -0.25724396 -338.07335 0 450400 -338.07335 -338.07335 -0.20178822 -0.098295532 -0.13866875 -0.36840037 -338.07335 0 450500 -338.07335 -338.07335 -0.052511987 -0.092458523 -0.08551096 0.020433521 -338.07335 0 450600 -338.07335 -338.07335 -0.0086929252 -0.071867527 -0.030399238 0.076187989 -338.07335 0 450700 -338.07335 -338.07335 -0.0057812429 -0.0050819464 -0.00051310824 -0.011748674 -338.07335 0 450800 -338.07335 -338.07335 0.0027126395 0.001984866 0.0045779927 0.0015750597 -338.07335 0 450900 -338.07335 -338.07335 3.1973227e-06 3.0063478e-05 -0.00012480435 0.00010433284 -338.07335 0 451000 -338.07335 -338.07335 3.4404187e-07 -1.0183721e-06 1.6739463e-06 3.7655134e-07 -338.07335 0 451082 -338.07335 -338.07335 -2.051181e-08 -4.8351479e-09 -3.0876422e-08 -2.5823862e-08 -338.07335 0 Loop time of 44.5509 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.071876848 -338.073345726 -338.073345726 Force two-norm initial, final = 0.65789 5.2536e-11 Force max component initial, final = 0.571102 3.67252e-11 Final line search alpha, max atom move = 1 3.67252e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.817 | 40.817 | 40.817 | 0.0 | 91.62 Neigh | 0.80625 | 0.80625 | 0.80625 | 0.0 | 1.81 Comm | 0.76628 | 0.76628 | 0.76628 | 0.0 | 1.72 Output | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.00 Modify | 0.023492 | 0.023492 | 0.023492 | 0.0 | 0.05 Other | | 2.137 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451082 -338.02158 -338.02158 68.500212 -175.92655 21.469133 359.95805 -338.02158 0 451100 -338.02229 -338.02229 -34.109948 -68.147062 -40.444183 6.2614002 -338.02229 0 451200 -338.02239 -338.02239 -1.1772108 -3.3292501 0.20227881 -0.40466111 -338.02239 0 451300 -338.02239 -338.02239 0.32879405 0.68212646 -0.33291348 0.63716917 -338.02239 0 451400 -338.02239 -338.02239 -0.018165054 -0.070502143 0.052999187 -0.036992206 -338.02239 0 451500 -338.02239 -338.02239 0.022576975 0.022174104 0.033570781 0.01198604 -338.02239 0 451600 -338.02239 -338.02239 0.0062590494 -0.0050616834 0.012094956 0.011743876 -338.02239 0 451678 -338.02239 -338.02239 0.0015171998 0.00052687413 0.0016343863 0.0023903391 -338.02239 0 Loop time of 22.3269 on 1 procs for 596 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 = -338.02157669 -338.022391018 -338.022391018 Force two-norm initial, final = 0.492119 3.55317e-06 Force max component initial, final = 0.428174 2.84315e-06 Final line search alpha, max atom move = 1 2.84315e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.514 | 20.514 | 20.514 | 0.0 | 91.88 Neigh | 0.47204 | 0.47204 | 0.47204 | 0.0 | 2.11 Comm | 0.2677 | 0.2677 | 0.2677 | 0.0 | 1.20 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.01 Other | | 1.071 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 451678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451678 -337.99033 -337.99033 40.086313 -112.38638 12.038383 220.60694 -337.99033 0 451700 -337.99061 -337.99061 -8.0894652 -12.447506 19.751783 -31.572672 -337.99061 0 451800 -337.99064 -337.99064 0.42281254 -1.6885437 3.9711624 -1.0141811 -337.99064 0 451900 -337.99064 -337.99064 -0.13783065 -0.2970505 -0.4034043 0.28696287 -337.99064 0 452000 -337.99064 -337.99064 0.084766382 -0.16209903 0.66120162 -0.24480345 -337.99064 0 452100 -337.99064 -337.99064 -0.0086365903 -0.0045251296 0.0029808737 -0.024365515 -337.99064 0 452200 -337.99064 -337.99064 -0.0089696302 -0.0019336189 -0.018667411 -0.0063078603 -337.99064 0 452282 -337.99064 -337.99064 0.00128289 0.00062273539 0.0033450973 -0.00011916279 -337.99064 0 Loop time of 22.3693 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.990325083 -337.990642294 -337.990642294 Force two-norm initial, final = 0.304283 4.83122e-06 Force max component initial, final = 0.262445 3.97965e-06 Final line search alpha, max atom move = 1 3.97965e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.565 | 20.565 | 20.565 | 0.0 | 91.94 Neigh | 0.33849 | 0.33849 | 0.33849 | 0.0 | 1.51 Comm | 0.52877 | 0.52877 | 0.52877 | 0.0 | 2.36 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.01 Other | | 0.9348 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 452282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452282 -337.97891 -337.97891 14.345123 -41.642332 3.8624787 80.815222 -337.97891 0 452300 -337.97895 -337.97895 1.256122 1.8066662 -0.66166976 2.6233696 -337.97895 0 452400 -337.97896 -337.97896 -1.0208356 -1.8735281 -2.0441652 0.85518654 -337.97896 0 452500 -337.97896 -337.97896 -0.082615035 0.3447569 0.086892851 -0.67949485 -337.97896 0 452600 -337.97896 -337.97896 0.019500151 -0.024568922 0.081283815 0.0017855614 -337.97896 0 452700 -337.97896 -337.97896 0.086917997 0.15189332 -0.074648807 0.18350948 -337.97896 0 452800 -337.97896 -337.97896 -0.0073631299 -0.0096051303 -0.020189522 0.0077052629 -337.97896 0 452900 -337.97896 -337.97896 -0.008522569 -0.0016664635 -0.0007638586 -0.023137385 -337.97896 0 453000 -337.97896 -337.97896 0.0061726893 0.008024915 0.0055605304 0.0049326226 -337.97896 0 453012 -337.97896 -337.97896 0.0020611518 0.0069487302 0.0092160589 -0.0099813338 -337.97896 0 Loop time of 26.7507 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.978906637 -337.978958097 -337.978958097 Force two-norm initial, final = 0.112374 1.83015e-05 Force max component initial, final = 0.0961487 1.1875e-05 Final line search alpha, max atom move = 1 1.1875e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.881 | 24.881 | 24.881 | 0.0 | 93.01 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.57 Comm | 0.4545 | 0.4545 | 0.4545 | 0.0 | 1.70 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.01 Other | | 1.26 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453012 -337.98759 -337.98759 -12.357354 28.085998 -3.9557803 -61.202281 -337.98759 0 453100 -337.98762 -337.98762 -0.32161277 -5.036517 2.8212932 1.2503855 -337.98762 0 453200 -337.98762 -337.98762 0.01231564 -0.084930957 0.34131761 -0.21943973 -337.98762 0 453300 -337.98762 -337.98762 -0.094958606 -0.20976661 -0.085505598 0.010396391 -337.98762 0 453400 -337.98762 -337.98762 -0.0092327341 -0.0038191332 -0.024576447 0.00069737799 -337.98762 0 453500 -337.98762 -337.98762 -0.016976022 -0.034081798 0.025129683 -0.041975951 -337.98762 0 453573 -337.98762 -337.98762 0.014921431 0.02514606 0.022749901 -0.0031316685 -337.98762 0 Loop time of 20.6076 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.98758991 -337.987622777 -337.987622777 Force two-norm initial, final = 0.0837457 4.23845e-05 Force max component initial, final = 0.0728165 2.99167e-05 Final line search alpha, max atom move = 1 2.99167e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 93.39 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.53 Comm | 0.41935 | 0.41935 | 0.41935 | 0.0 | 2.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.8318 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 453573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453573 -338.01617 -338.01617 -38.087777 97.657417 -12.504978 -199.41577 -338.01617 0 453600 -338.0164 -338.0164 0.34999731 8.720316 -36.432605 28.76228 -338.0164 0 453700 -338.01643 -338.01643 -7.3229644 -8.521378 -6.2610957 -7.1864194 -338.01643 0 453800 -338.01643 -338.01643 -0.83206765 -0.076891979 0.17360637 -2.5929173 -338.01643 0 453900 -338.01643 -338.01643 0.59138725 0.77874322 1.2979406 -0.30252207 -338.01643 0 454000 -338.01643 -338.01643 0.2982509 0.17146713 0.73748938 -0.014203818 -338.01643 0 454100 -338.01643 -338.01643 -0.00060865338 -0.0083007028 0.028139519 -0.021664776 -338.01643 0 454200 -338.01643 -338.01643 0.00071342957 -0.0027533797 0.0036123994 0.0012812689 -338.01643 0 454300 -338.01643 -338.01643 -2.0587735e-05 0.000739174 0.00064241506 -0.0014433523 -338.01643 0 454400 -338.01643 -338.01643 3.3053473e-08 -9.8467462e-08 7.1348892e-08 1.2627899e-07 -338.01643 0 454447 -338.01643 -338.01643 2.7060406e-08 2.9614366e-08 2.3890089e-08 2.7676764e-08 -338.01643 0 Loop time of 32.6556 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.016171886 -338.016434021 -338.016434021 Force two-norm initial, final = 0.272998 5.69678e-11 Force max component initial, final = 0.237253 3.52287e-11 Final line search alpha, max atom move = 1 3.52287e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.879 | 29.879 | 29.879 | 0.0 | 91.50 Neigh | 0.71974 | 0.71974 | 0.71974 | 0.0 | 2.20 Comm | 0.62985 | 0.62985 | 0.62985 | 0.0 | 1.93 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.13 Other | | 1.383 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454447 -338.06391 -338.06391 -63.676179 160.45641 -19.601117 -331.88384 -338.06391 0 454500 -338.06459 -338.06459 -15.611991 -50.71353 -18.271263 22.14882 -338.06459 0 454600 -338.06462 -338.06462 0.83932418 1.1662889 -2.1429851 3.4946687 -338.06462 0 454700 -338.06463 -338.06463 -1.059164 -1.6274777 -1.1372744 -0.41273977 -338.06463 0 454800 -338.06463 -338.06463 -0.11683548 -0.067687175 -0.11826395 -0.16455532 -338.06463 0 454900 -338.06463 -338.06463 -0.0015709314 -0.002014896 -0.0014590984 -0.0012387998 -338.06463 0 455000 -338.06463 -338.06463 -1.4791237e-06 -6.1770563e-06 1.5436697e-05 -1.3697012e-05 -338.06463 0 455100 -338.06463 -338.06463 2.4098374e-06 1.6047839e-06 4.4536572e-06 1.171071e-06 -338.06463 0 455200 -338.06463 -338.06463 -1.1078035e-08 7.7511692e-08 -1.4183879e-07 3.1092992e-08 -338.06463 0 455293 -338.06463 -338.06463 3.1797413e-09 4.1717393e-09 -3.5203812e-10 5.7195228e-09 -338.06463 0 Loop time of 31.3647 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.063911364 -338.064625749 -338.064625749 Force two-norm initial, final = 0.452819 1.27567e-11 Force max component initial, final = 0.394829 6.80471e-12 Final line search alpha, max atom move = 1 6.80471e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 91.42 Neigh | 0.65084 | 0.65084 | 0.65084 | 0.0 | 2.08 Comm | 0.63568 | 0.63568 | 0.63568 | 0.0 | 2.03 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.01 Other | | 1.403 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 455293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455293 -338.1295 -338.1295 -83.557905 221.00472 -24.047531 -447.6309 -338.1295 0 455300 -338.13039 -338.13039 11.253298 -24.303822 41.225662 16.838054 -338.13039 0 455400 -338.13081 -338.13081 16.150244 26.682323 24.339826 -2.5714174 -338.13081 0 455500 -338.13083 -338.13083 -0.64279379 -0.8552412 0.86367897 -1.9368192 -338.13083 0 455600 -338.13083 -338.13083 0.45666996 0.29746877 0.64457536 0.42796574 -338.13083 0 455700 -338.13083 -338.13083 -0.21176942 -0.17750939 -0.33789404 -0.11990484 -338.13083 0 455800 -338.13083 -338.13083 0.020702855 0.023824691 0.045693591 -0.0074097161 -338.13083 0 455900 -338.13083 -338.13083 -0.020219557 -0.016213258 -0.03077745 -0.013667962 -338.13083 0 456000 -338.13083 -338.13083 -0.00036742067 0.00022687986 0.00044855824 -0.0017777001 -338.13083 0 456100 -338.13083 -338.13083 -1.4068481e-05 0.00012438427 -9.9618768e-05 -6.6970945e-05 -338.13083 0 456200 -338.13083 -338.13083 -1.4337825e-07 -8.011884e-08 -1.4034096e-07 -2.0967496e-07 -338.13083 0 456245 -338.13083 -338.13083 1.5648059e-08 8.305043e-08 -2.5170543e-08 -1.093571e-08 -338.13083 0 Loop time of 36.0816 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.1295034 -338.130830406 -338.130830406 Force two-norm initial, final = 0.613099 1.04952e-10 Force max component initial, final = 0.532469 9.87602e-11 Final line search alpha, max atom move = 1 9.87602e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.555 | 32.555 | 32.555 | 0.0 | 90.22 Neigh | 1.1175 | 1.1175 | 1.1175 | 0.0 | 3.10 Comm | 0.77102 | 0.77102 | 0.77102 | 0.0 | 2.14 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.01 Other | | 1.636 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 126 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 : 456245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456245 -338.21092 -338.21092 -105.56261 265.67437 -28.54386 -553.81835 -338.21092 0 456300 -338.2129 -338.2129 -3.5347814 -31.956844 -5.8597073 27.212208 -338.2129 0 456400 -338.21296 -338.21296 3.233781 7.2333372 5.4868608 -3.0188549 -338.21296 0 456500 -338.21297 -338.21297 1.2785449 1.2705946 1.462818 1.102222 -338.21297 0 456600 -338.21297 -338.21297 -0.33234979 -0.23433665 -0.74319291 -0.019519793 -338.21297 0 456700 -338.21297 -338.21297 -0.079385011 -0.034459304 -0.14300574 -0.060689989 -338.21297 0 456800 -338.21297 -338.21297 0.026285623 0.043586897 -0.02626903 0.061539003 -338.21297 0 456900 -338.21297 -338.21297 -0.050948379 -0.085898585 -0.087851203 0.020904652 -338.21297 0 457000 -338.21297 -338.21297 0.025218401 0.039952188 0.039311305 -0.0036082911 -338.21297 0 457100 -338.21297 -338.21297 0.0035884327 0.021671817 0.0055785582 -0.016485077 -338.21297 0 457200 -338.21297 -338.21297 -0.00077536151 0.0029282131 -0.0046746485 -0.00057964921 -338.21297 0 457300 -338.21297 -338.21297 -2.4603106e-06 -1.1114905e-05 -2.9226141e-05 3.2960115e-05 -338.21297 0 457400 -338.21297 -338.21297 1.0909171e-07 5.5039921e-08 3.0926746e-07 -3.7032258e-08 -338.21297 0 457500 -338.21297 -338.21297 3.2804597e-09 4.2888601e-09 9.8224079e-10 4.5702783e-09 -338.21297 0 457600 -338.21297 -338.21297 3.5224188e-10 -2.310524e-10 8.8846772e-10 3.9931033e-10 -338.21297 0 457609 -338.21297 -338.21297 3.304847e-09 3.3050896e-09 9.4840109e-10 5.6610504e-09 -338.21297 0 Loop time of 50.56 on 1 procs for 1364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.210924771 -338.212966091 -338.212966091 Force two-norm initial, final = 0.754222 8.08151e-12 Force max component initial, final = 0.658685 6.73367e-12 Final line search alpha, max atom move = 1 6.73367e-12 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.57 | 46.57 | 46.57 | 0.0 | 92.11 Neigh | 0.85014 | 0.85014 | 0.85014 | 0.0 | 1.68 Comm | 0.93969 | 0.93969 | 0.93969 | 0.0 | 1.86 Output | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.00 Modify | 0.023776 | 0.023776 | 0.023776 | 0.0 | 0.05 Other | | 2.175 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457609 -338.30533 -338.30533 -118.50872 300.22663 -28.514662 -627.23813 -338.30533 0 457700 -338.30798 -338.30798 -7.699351 1.5690177 -26.242436 1.5753651 -338.30798 0 457800 -338.30804 -338.30804 0.37259866 -1.1618107 3.3287381 -1.0491314 -338.30804 0 457900 -338.30804 -338.30804 1.4179677 1.1822426 0.82287539 2.2487851 -338.30804 0 458000 -338.30804 -338.30804 -0.61384539 -0.33383525 0.96298538 -2.4706863 -338.30804 0 458100 -338.30804 -338.30804 0.043650557 0.25808372 0.019638298 -0.14677035 -338.30804 0 458200 -338.30804 -338.30804 -0.012968243 -0.022004894 0.022672418 -0.039572252 -338.30804 0 458300 -338.30804 -338.30804 0.0012108149 -0.016071832 0.024358725 -0.0046544478 -338.30804 0 458400 -338.30804 -338.30804 4.4189854e-06 4.2273011e-06 6.0690768e-06 2.9605783e-06 -338.30804 0 458468 -338.30804 -338.30804 2.0788708e-08 -1.6395889e-07 5.2082408e-07 -2.9449907e-07 -338.30804 0 Loop time of 32.5386 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.305329171 -338.308039121 -338.308039121 Force two-norm initial, final = 0.854235 7.42218e-10 Force max component initial, final = 0.745859 6.19255e-10 Final line search alpha, max atom move = 1 6.19255e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.277 | 29.277 | 29.277 | 0.0 | 89.98 Neigh | 1.0107 | 1.0107 | 1.0107 | 0.0 | 3.11 Comm | 0.77027 | 0.77027 | 0.77027 | 0.0 | 2.37 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.022614 | 0.022614 | 0.022614 | 0.0 | 0.07 Other | | 1.457 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 458468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458468 -338.40878 -338.40878 -130.57738 315.09403 -26.152697 -680.67346 -338.40878 0 458500 -338.41171 -338.41171 -23.540678 -27.439993 -32.464301 -10.717739 -338.41171 0 458600 -338.41202 -338.41202 7.5620204 10.820117 6.0760177 5.7899259 -338.41202 0 458700 -338.41203 -338.41203 -2.1475321 -1.3195951 -3.6876553 -1.4353461 -338.41203 0 458800 -338.41203 -338.41203 -0.23309836 -0.30940427 -0.26251951 -0.12737131 -338.41203 0 458900 -338.41203 -338.41203 -0.1155069 -0.12975934 -0.030016461 -0.18674489 -338.41203 0 458965 -338.41203 -338.41203 0.0012117137 0.0008341383 -0.016740737 0.01954174 -338.41203 0 Loop time of 19.0085 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.408781015 -338.412025924 -338.412025924 Force two-norm initial, final = 0.92146 3.21865e-05 Force max component initial, final = 0.809234 2.32366e-05 Final line search alpha, max atom move = 1 2.32366e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.727 | 16.727 | 16.727 | 0.0 | 88.00 Neigh | 0.9192 | 0.9192 | 0.9192 | 0.0 | 4.84 Comm | 0.32286 | 0.32286 | 0.32286 | 0.0 | 1.70 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.01 Other | | 1.038 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458965 -338.51622 -338.51622 -131.56587 316.38056 -19.120995 -691.95717 -338.51622 0 459000 -338.51941 -338.51941 5.0927755 -65.021552 -22.611546 102.91142 -338.51941 0 459100 -338.51969 -338.51969 1.2626893 -5.2727478 -9.0049089 18.065725 -338.51969 0 459200 -338.51969 -338.51969 0.87593639 0.77885621 2.6140455 -0.76509257 -338.51969 0 459300 -338.51969 -338.51969 -1.7261141 -1.2732156 -1.2814457 -2.6236809 -338.51969 0 459400 -338.51969 -338.51969 0.11201507 0.15546603 -0.061376576 0.24195576 -338.51969 0 459500 -338.51969 -338.51969 0.12269349 0.098120505 -0.0047892281 0.2747492 -338.51969 0 459600 -338.51969 -338.51969 0.073870559 0.17528626 0.058454844 -0.012129427 -338.51969 0 459700 -338.51969 -338.51969 -0.17484825 -0.029510824 -0.13726537 -0.35776855 -338.51969 0 459800 -338.51969 -338.51969 -0.00079125835 0.0033296824 -0.0031704931 -0.0025329643 -338.51969 0 459900 -338.51969 -338.51969 -5.5548629e-05 0.0002486889 -0.00010223389 -0.00031310089 -338.51969 0 460000 -338.51969 -338.51969 2.0520083e-05 7.5740442e-05 3.6415693e-05 -5.0595886e-05 -338.51969 0 460100 -338.51969 -338.51969 -2.4716645e-07 -2.2302219e-07 -1.6082422e-07 -3.5765293e-07 -338.51969 0 460166 -338.51969 -338.51969 9.1954055e-09 1.3156439e-08 -7.9519973e-09 2.2381775e-08 -338.51969 0 Loop time of 45.0074 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.51622494 -338.519694601 -338.519694601 Force two-norm initial, final = 0.935162 5.37236e-11 Force max component initial, final = 0.822469 2.66083e-11 Final line search alpha, max atom move = 1 2.66083e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.722 | 40.722 | 40.722 | 0.0 | 90.48 Neigh | 1.18 | 1.18 | 1.18 | 0.0 | 2.62 Comm | 0.93231 | 0.93231 | 0.93231 | 0.0 | 2.07 Output | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.05 Modify | 0.0030727 | 0.0030727 | 0.0030727 | 0.0 | 0.01 Other | | 2.149 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 460166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460166 -338.62142 -338.62142 -128.55088 289.95088 -6.4034728 -669.20005 -338.62142 0 460200 -338.62437 -338.62437 -107.79561 -82.803395 -175.3721 -65.211331 -338.62437 0 460300 -338.62471 -338.62471 -14.07347 -24.019607 -9.0005371 -9.2002662 -338.62471 0 460400 -338.62473 -338.62473 -1.0321052 -1.1944404 1.0678181 -2.9696931 -338.62473 0 460500 -338.62473 -338.62473 -1.7654515 -2.040858 -1.8882054 -1.367291 -338.62473 0 460600 -338.62473 -338.62473 0.070313291 -0.071526633 0.0077133624 0.27475314 -338.62473 0 460700 -338.62473 -338.62473 0.072239752 0.062713851 -0.062301647 0.21630705 -338.62473 0 460800 -338.62473 -338.62473 -0.060554715 -0.059664877 -0.081960115 -0.040039152 -338.62473 0 460900 -338.62473 -338.62473 -0.0044443519 -0.0010475659 -0.002968757 -0.0093167327 -338.62473 0 461000 -338.62473 -338.62473 0.003525866 0.0067786806 0.00074550785 0.0030534095 -338.62473 0 461100 -338.62473 -338.62473 0.00012340697 0.0002166359 9.9111098e-05 5.44739e-05 -338.62473 0 461200 -338.62473 -338.62473 2.4026718e-05 9.7994327e-05 6.7331131e-05 -9.3245305e-05 -338.62473 0 461300 -338.62473 -338.62473 5.9831688e-09 4.2599594e-08 -4.8122605e-08 2.3472518e-08 -338.62473 0 461400 -338.62473 -338.62473 9.2211216e-09 1.8293526e-11 1.6746556e-08 1.0898516e-08 -338.62473 0 461463 -338.62473 -338.62473 1.1311142e-09 3.2972591e-10 2.3855915e-09 6.7802524e-10 -338.62473 0 Loop time of 48.6511 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.621415222 -338.624728644 -338.624728644 Force two-norm initial, final = 0.896832 5.15388e-12 Force max component initial, final = 0.795245 2.83459e-12 Final line search alpha, max atom move = 1 2.83459e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.86 | 43.86 | 43.86 | 0.0 | 90.15 Neigh | 1.5592 | 1.5592 | 1.5592 | 0.0 | 3.20 Comm | 1.1729 | 1.1729 | 1.1729 | 0.0 | 2.41 Output | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.00 Modify | 0.0033388 | 0.0033388 | 0.0033388 | 0.0 | 0.01 Other | | 2.055 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 125 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 : 461463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461463 -338.71724 -338.71724 -115.98997 243.5737 8.9763335 -600.51993 -338.71724 0 461500 -338.71971 -338.71971 -6.8750067 -3.8789427 -19.071502 2.3254245 -338.71971 0 461600 -338.71997 -338.71997 -3.9114006 -16.681462 -3.6432376 8.5904976 -338.71997 0 461700 -338.71997 -338.71997 -0.9572449 -1.2264181 0.37619437 -2.021511 -338.71997 0 461800 -338.71997 -338.71997 0.67701183 0.28285582 0.7054572 1.0427225 -338.71997 0 461900 -338.71997 -338.71997 0.06722508 0.2711237 -0.017240118 -0.052208347 -338.71997 0 462000 -338.71997 -338.71997 0.045159008 0.0086091708 0.049164984 0.07770287 -338.71997 0 462100 -338.71997 -338.71997 -0.0068178853 -0.0081697306 0.034168615 -0.04645254 -338.71997 0 462200 -338.71997 -338.71997 -0.0032980926 -0.0041717163 -0.0035166311 -0.0022059305 -338.71997 0 462300 -338.71997 -338.71997 1.57628e-05 1.3617369e-05 1.1383207e-05 2.2287823e-05 -338.71997 0 462400 -338.71997 -338.71997 -3.2970979e-08 3.844359e-08 -2.4783498e-07 1.1047846e-07 -338.71997 0 462469 -338.71997 -338.71997 -1.363984e-09 -2.0837017e-09 -1.2459018e-09 -7.6234848e-10 -338.71997 0 Loop time of 37.607 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.71723519 -338.719970599 -338.719970599 Force two-norm initial, final = 0.797827 6.16695e-12 Force max component initial, final = 0.713482 2.47458e-12 Final line search alpha, max atom move = 1 2.47458e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.114 | 34.114 | 34.114 | 0.0 | 90.71 Neigh | 1.0215 | 1.0215 | 1.0215 | 0.0 | 2.72 Comm | 0.85437 | 0.85437 | 0.85437 | 0.0 | 2.27 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.0025706 | 0.0025706 | 0.0025706 | 0.0 | 0.01 Other | | 1.613 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462469 -338.79625 -338.79625 -94.421439 172.42916 32.051687 -487.74516 -338.79625 0 462500 -338.79783 -338.79783 31.85552 83.711559 -40.984104 52.839105 -338.79783 0 462600 -338.79808 -338.79808 -1.1781963 -8.3467821 -9.7161327 14.528326 -338.79808 0 462700 -338.7981 -338.7981 -0.86683157 -2.7988417 -0.50712228 0.70546929 -338.7981 0 462800 -338.7981 -338.7981 -0.90168308 -1.0752518 -0.62194067 -1.0078568 -338.7981 0 462900 -338.7981 -338.7981 -0.012868079 0.34195256 -0.16174945 -0.21880734 -338.7981 0 463000 -338.7981 -338.7981 -0.060375226 -0.30907617 -0.012615545 0.14056603 -338.7981 0 463100 -338.7981 -338.7981 0.22181181 0.17083287 0.30210457 0.19249797 -338.7981 0 463200 -338.7981 -338.7981 -0.0013725833 -0.024309148 -0.010507972 0.03069937 -338.7981 0 463300 -338.7981 -338.7981 -0.015409403 -0.016697154 -0.01984334 -0.0096877151 -338.7981 0 463400 -338.7981 -338.7981 -3.3768897e-05 6.4035768e-05 6.1581392e-05 -0.00022692385 -338.7981 0 463500 -338.7981 -338.7981 9.6186386e-05 0.00010997994 0.00013430423 4.4274988e-05 -338.7981 0 463559 -338.7981 -338.7981 -2.5460544e-07 3.1774678e-07 3.3091933e-07 -1.4124824e-06 -338.7981 0 Loop time of 41.4244 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.796245155 -338.798099853 -338.798099853 Force two-norm initial, final = 0.639196 4.67581e-09 Force max component initial, final = 0.579389 1.67816e-09 Final line search alpha, max atom move = 1 1.67816e-09 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.875 | 36.875 | 36.875 | 0.0 | 89.02 Neigh | 1.9795 | 1.9795 | 1.9795 | 0.0 | 4.78 Comm | 0.75352 | 0.75352 | 0.75352 | 0.0 | 1.82 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.00 Modify | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.06 Other | | 1.793 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 160 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 : 463559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463559 -338.85173 -338.85173 -65.152581 84.529006 58.789887 -338.77663 -338.85173 0 463600 -338.85258 -338.85258 4.1692542 -7.0719572 7.358928 12.220792 -338.85258 0 463700 -338.85263 -338.85263 2.4177424 4.5706737 2.5646405 0.1179129 -338.85263 0 463800 -338.85263 -338.85263 0.35787229 2.4403528 -2.2990812 0.93234529 -338.85263 0 463900 -338.85264 -338.85264 -0.16823691 0.26410498 -0.91170757 0.14289186 -338.85264 0 464000 -338.85264 -338.85264 -0.017426126 0.10987518 0.028253495 -0.19040705 -338.85264 0 464100 -338.85264 -338.85264 -0.16580351 -0.17776575 -0.019619155 -0.30002561 -338.85264 0 464200 -338.85264 -338.85264 -0.044040487 -0.11526044 -0.035495284 0.018634264 -338.85264 0 464300 -338.85264 -338.85264 -0.027010913 0.074408409 -0.024177927 -0.13126322 -338.85264 0 464400 -338.85264 -338.85264 -0.0027903423 -0.00018854323 -0.0066114597 -0.0015710241 -338.85264 0 464500 -338.85264 -338.85264 3.4564551e-06 1.7951038e-06 -8.218895e-06 1.6793157e-05 -338.85264 0 464600 -338.85264 -338.85264 9.9934011e-08 5.4268826e-08 1.4008981e-07 1.054434e-07 -338.85264 0 464700 -338.85264 -338.85264 -3.5048428e-08 -1.1562602e-08 -4.7392374e-08 -4.6190309e-08 -338.85264 0 464724 -338.85264 -338.85264 -1.8160479e-09 -4.0913561e-08 1.4658133e-08 2.0807284e-08 -338.85264 0 Loop time of 42.9855 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.851726728 -338.852635639 -338.852635639 Force two-norm initial, final = 0.437547 5.81794e-11 Force max component initial, final = 0.402372 4.85842e-11 Final line search alpha, max atom move = 1 4.85842e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.655 | 39.655 | 39.655 | 0.0 | 92.25 Neigh | 0.74176 | 0.74176 | 0.74176 | 0.0 | 1.73 Comm | 0.65059 | 0.65059 | 0.65059 | 0.0 | 1.51 Output | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.00 Modify | 0.0029087 | 0.0029087 | 0.0029087 | 0.0 | 0.01 Other | | 1.934 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 464724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464724 -338.87889 -338.87889 -32.65803 -18.508485 86.164732 -165.63034 -338.87889 0 464800 -338.87912 -338.87912 4.1439903 -0.98876069 1.9104057 11.510326 -338.87912 0 464900 -338.87913 -338.87913 0.5633444 0.31826507 1.0065101 0.36525802 -338.87913 0 465000 -338.87913 -338.87913 0.23310346 0.78506554 1.0519925 -1.1377477 -338.87913 0 465100 -338.87913 -338.87913 0.15965317 0.14536241 0.12568858 0.20790851 -338.87913 0 465200 -338.87913 -338.87913 0.25748315 0.1037281 0.06161744 0.60710392 -338.87913 0 465300 -338.87913 -338.87913 0.091468788 -0.0094379899 0.11172308 0.17212127 -338.87913 0 465362 -338.87913 -338.87913 0.0078517316 -0.0073714858 0.0018147443 0.029111936 -338.87913 0 Loop time of 24.2547 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878894551 -338.879126198 -338.879126198 Force two-norm initial, final = 0.230987 4.45008e-05 Force max component initial, final = 0.196704 3.45756e-05 Final line search alpha, max atom move = 1 3.45756e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.517 | 21.517 | 21.517 | 0.0 | 88.71 Neigh | 1.0865 | 1.0865 | 1.0865 | 0.0 | 4.48 Comm | 0.47917 | 0.47917 | 0.47917 | 0.0 | 1.98 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 1.17 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 465362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465362 -338.87615 -338.87615 4.0587502 -121.61513 112.08699 21.704391 -338.87615 0 465400 -338.87619 -338.87619 2.0426375 1.3846681 3.2924176 1.4508268 -338.87619 0 465500 -338.87619 -338.87619 0.10799249 -0.69492361 1.5350205 -0.51611939 -338.87619 0 465600 -338.87619 -338.87619 1.1133135 1.0407403 1.7326816 0.56651865 -338.87619 0 465700 -338.87619 -338.87619 -0.50372737 0.87317334 -1.2905411 -1.0938143 -338.87619 0 465800 -338.87619 -338.87619 -0.017525339 0.029586189 -0.061081562 -0.021080643 -338.87619 0 465900 -338.87619 -338.87619 0.012040059 0.013945145 -0.0021973797 0.024372412 -338.87619 0 466000 -338.87619 -338.87619 -0.0023865207 0.00019598483 -0.004629044 -0.002726503 -338.87619 0 466066 -338.87619 -338.87619 -0.001436606 0.015572103 -0.015105104 -0.004776818 -338.87619 0 Loop time of 25.6953 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.876152438 -338.876192366 -338.876192366 Force two-norm initial, final = 0.199069 2.65045e-05 Force max component initial, final = 0.144424 1.8495e-05 Final line search alpha, max atom move = 1 1.8495e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.032 | 24.032 | 24.032 | 0.0 | 93.53 Neigh | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.63 Comm | 0.35691 | 0.35691 | 0.35691 | 0.0 | 1.39 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.08 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.01 Other | | 1.122 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466066 -338.84556 -338.84556 34.816043 -218.08846 131.59041 190.94618 -338.84556 0 466100 -338.84588 -338.84588 3.7931679 0.84428611 7.0577194 3.4774983 -338.84588 0 466200 -338.8459 -338.8459 1.5473869 3.6812137 4.2160053 -3.2550583 -338.8459 0 466300 -338.8459 -338.8459 1.0190187 1.1144788 0.84856331 1.0940139 -338.8459 0 466400 -338.8459 -338.8459 0.30915906 0.077459749 0.34104878 0.50896866 -338.8459 0 466500 -338.8459 -338.8459 0.034159058 -0.036032596 -0.039044486 0.17755426 -338.8459 0 466600 -338.8459 -338.8459 0.12530536 0.062107239 0.10864755 0.20516129 -338.8459 0 466700 -338.8459 -338.8459 -0.0019125213 0.017729276 0.011783853 -0.035250693 -338.8459 0 466765 -338.8459 -338.8459 0.0067615614 -0.019285086 0.030591159 0.0089786111 -338.8459 0 Loop time of 25.9114 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.845560105 -338.845904839 -338.845904839 Force two-norm initial, final = 0.38465 5.30101e-05 Force max component initial, final = 0.258993 3.63252e-05 Final line search alpha, max atom move = 1 3.63252e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.657 | 23.657 | 23.657 | 0.0 | 91.30 Neigh | 0.48554 | 0.48554 | 0.48554 | 0.0 | 1.87 Comm | 0.5235 | 0.5235 | 0.5235 | 0.0 | 2.02 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.09 Other | | 1.223 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 466765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466765 -338.79223 -338.79223 64.741559 -292.22239 146.80267 339.6444 -338.79223 0 466800 -338.79312 -338.79312 -39.466968 -10.55839 -68.725106 -39.117409 -338.79312 0 466900 -338.79317 -338.79317 -0.34491173 -1.2671174 -0.90870416 1.1410864 -338.79317 0 467000 -338.79317 -338.79317 0.95151854 2.3012149 -0.014672302 0.56801303 -338.79317 0 467100 -338.79317 -338.79317 0.28314872 0.31230955 -0.5353281 1.0724647 -338.79317 0 467200 -338.79317 -338.79317 0.18374652 0.19732589 0.097838813 0.25607486 -338.79317 0 467300 -338.79317 -338.79317 -0.14393951 -0.14634025 -0.14903727 -0.13644102 -338.79317 0 467400 -338.79317 -338.79317 -0.024462774 -0.035073932 -0.037164947 -0.0011494436 -338.79317 0 467500 -338.79317 -338.79317 -0.0028710918 0.0027397565 -0.0070008688 -0.0043521631 -338.79317 0 467600 -338.79317 -338.79317 -0.00049964784 -0.00030245365 -0.00061522043 -0.00058126944 -338.79317 0 467700 -338.79317 -338.79317 2.7302398e-05 -5.9964266e-05 2.1030562e-05 0.0001208409 -338.79317 0 467800 -338.79317 -338.79317 1.7199042e-05 2.5527744e-05 2.7787583e-05 -1.7181999e-06 -338.79317 0 467900 -338.79317 -338.79317 -9.0454165e-08 -1.3740497e-08 -1.1547261e-07 -1.4214939e-07 -338.79317 0 468000 -338.79317 -338.79317 2.9023667e-08 3.086019e-08 3.3284343e-09 5.2882377e-08 -338.79317 0 468037 -338.79317 -338.79317 -3.5145483e-10 -8.0764329e-10 1.8620446e-10 -4.3292566e-10 -338.79317 0 Loop time of 46.7015 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.792229103 -338.793171261 -338.793171261 Force two-norm initial, final = 0.572955 2.05952e-12 Force max component initial, final = 0.403369 9.59566e-13 Final line search alpha, max atom move = 1 9.59566e-13 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.143 | 43.143 | 43.143 | 0.0 | 92.38 Neigh | 0.66757 | 0.66757 | 0.66757 | 0.0 | 1.43 Comm | 0.8129 | 0.8129 | 0.8129 | 0.0 | 1.74 Output | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.00 Modify | 0.0031853 | 0.0031853 | 0.0031853 | 0.0 | 0.01 Other | | 2.074 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 468037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468037 -338.72318 -338.72318 87.493282 -341.12088 153.94119 449.65953 -338.72318 0 468100 -338.72468 -338.72468 0.49255621 -0.10538952 -3.8695077 5.4525658 -338.72468 0 468200 -338.72472 -338.72472 -0.42669128 0.02406009 -1.6858029 0.38166898 -338.72472 0 468300 -338.72472 -338.72472 -0.22853948 0.36553158 -1.3687576 0.31760756 -338.72472 0 468400 -338.72472 -338.72472 -0.078882027 -0.079648837 -0.058474091 -0.098523155 -338.72472 0 468500 -338.72472 -338.72472 0.14640015 0.15571179 0.13256619 0.15092249 -338.72472 0 468600 -338.72472 -338.72472 0.0098841607 0.052839531 -0.13745742 0.11427037 -338.72472 0 468700 -338.72472 -338.72472 -0.01817445 -0.0069456736 -0.027562797 -0.020014878 -338.72472 0 468800 -338.72472 -338.72472 -1.734602e-05 0.00056316819 -0.00061131585 -3.8903995e-06 -338.72472 0 468900 -338.72472 -338.72472 -2.286502e-07 -2.6034321e-07 -1.7587779e-07 -2.497296e-07 -338.72472 0 468913 -338.72472 -338.72472 6.3476447e-09 5.207863e-09 -1.7814256e-09 1.5616497e-08 -338.72472 0 Loop time of 32.3182 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.723175535 -338.724719674 -338.724719674 Force two-norm initial, final = 0.712555 5.43308e-11 Force max component initial, final = 0.534083 1.85458e-11 Final line search alpha, max atom move = 1 1.85458e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.701 | 29.701 | 29.701 | 0.0 | 91.90 Neigh | 0.52642 | 0.52642 | 0.52642 | 0.0 | 1.63 Comm | 0.56455 | 0.56455 | 0.56455 | 0.0 | 1.75 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.06 Other | | 1.507 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468913 -338.66708 -338.66708 72.902932 -9.0665391 -142.06226 369.83759 -338.66708 0 469000 -338.66806 -338.66806 10.065516 16.508439 1.0839643 12.604146 -338.66806 0 469100 -338.66806 -338.66806 -1.3451101 -1.4720571 -0.41847953 -2.1447937 -338.66806 0 469200 -338.66806 -338.66806 -1.3559361 -2.6319494 -1.2979946 -0.13786434 -338.66806 0 469300 -338.66806 -338.66806 0.04151112 0.077970359 0.074704623 -0.028141622 -338.66806 0 469400 -338.66806 -338.66806 -0.072151598 -0.069587829 -0.10134463 -0.045522336 -338.66806 0 469425 -338.66806 -338.66806 0.0042449324 0.0040954296 0.0063173027 0.0023220649 -338.66806 0 Loop time of 18.9862 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.667078092 -338.668061683 -338.668061683 Force two-norm initial, final = 0.488108 1.13527e-05 Force max component initial, final = 0.439331 7.50602e-06 Final line search alpha, max atom move = 1 7.50602e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 90.93 Neigh | 0.42923 | 0.42923 | 0.42923 | 0.0 | 2.26 Comm | 0.37134 | 0.37134 | 0.37134 | 0.0 | 1.96 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.11 Other | | 0.8993 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 469425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469425 -338.58146 -338.58146 107.00285 -358.31712 120.42711 558.89857 -338.58146 0 469500 -338.58371 -338.58371 0.061270281 24.120203 -11.162669 -12.773724 -338.58371 0 469600 -338.58373 -338.58373 -0.58276989 -1.2936844 -0.61143592 0.1568107 -338.58373 0 469700 -338.58373 -338.58373 0.43659142 0.76091901 0.68702661 -0.13817137 -338.58373 0 469800 -338.58373 -338.58373 0.40620851 0.44835097 0.15017204 0.62010253 -338.58373 0 469900 -338.58373 -338.58373 -0.11275938 -0.38226484 -0.11653748 0.16052418 -338.58373 0 470000 -338.58373 -338.58373 0.033653943 0.042446509 -0.01275251 0.071267829 -338.58373 0 470100 -338.58373 -338.58373 0.010574725 -0.0081766142 0.050944283 -0.011043493 -338.58373 0 470200 -338.58373 -338.58373 -0.00020403466 -0.00097761518 -0.0030103581 0.0033758693 -338.58373 0 470254 -338.58373 -338.58373 -0.00081417732 9.7102933e-05 -0.001795656 -0.00074397894 -338.58373 0 Loop time of 30.6757 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.581460384 -338.583727493 -338.583727493 Force two-norm initial, final = 0.825088 2.47274e-06 Force max component initial, final = 0.663988 2.1333e-06 Final line search alpha, max atom move = 1 2.1333e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.931 | 27.931 | 27.931 | 0.0 | 91.05 Neigh | 0.70163 | 0.70163 | 0.70163 | 0.0 | 2.29 Comm | 0.70306 | 0.70306 | 0.70306 | 0.0 | 2.29 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.07 Other | | 1.317 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 470254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470254 -338.49734 -338.49734 109.02941 -353.40125 115.21443 565.27506 -338.49734 0 470300 -338.49948 -338.49948 -5.8040769 -7.0992698 -7.9690031 -2.3439577 -338.49948 0 470400 -338.49958 -338.49958 -6.2138805 -5.5368245 -14.435213 1.3303962 -338.49958 0 470500 -338.49958 -338.49958 -0.3648869 -1.8974636 -0.76484909 1.567652 -338.49958 0 470600 -338.49958 -338.49958 0.47580182 1.5289608 -0.16409112 0.062535794 -338.49958 0 470700 -338.49958 -338.49958 -0.084565575 -0.10577169 -0.09422034 -0.053704698 -338.49958 0 470800 -338.49958 -338.49958 0.0052532194 -0.011073917 0.02444157 0.0023920054 -338.49958 0 470900 -338.49958 -338.49958 0.0031928378 0.011141363 -0.0097836494 0.0082207997 -338.49958 0 471000 -338.49958 -338.49958 0.002384632 0.0020849851 0.0022338751 0.0028350359 -338.49958 0 471100 -338.49958 -338.49958 5.8010359e-08 6.7286757e-08 5.9667447e-08 4.7076875e-08 -338.49958 0 471200 -338.49958 -338.49958 -2.4167308e-09 -2.5336091e-09 -4.6157395e-09 -1.008437e-10 -338.49958 0 471225 -338.49958 -338.49958 -2.085173e-09 -4.0825168e-09 -8.7697304e-10 -1.2960292e-09 -338.49958 0 Loop time of 35.9066 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.497339223 -338.49958419 -338.49958419 Force two-norm initial, final = 0.827298 5.44749e-12 Force max component initial, final = 0.671672 4.8532e-12 Final line search alpha, max atom move = 1 4.8532e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.806 | 32.806 | 32.806 | 0.0 | 91.37 Neigh | 0.6594 | 0.6594 | 0.6594 | 0.0 | 1.84 Comm | 0.70352 | 0.70352 | 0.70352 | 0.0 | 1.96 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.01 Other | | 1.734 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471225 -338.41945 -338.41945 101.75116 -327.27294 104.1427 528.3837 -338.41945 0 471300 -338.42133 -338.42133 8.0630081 10.846268 -9.093511 22.436267 -338.42133 0 471400 -338.42137 -338.42137 4.101721 -1.322098 1.7359079 11.891353 -338.42137 0 471500 -338.42138 -338.42138 0.69139026 3.5855976 1.5049962 -3.0164229 -338.42138 0 471600 -338.42138 -338.42138 1.0674042 1.4276814 0.15115905 1.623372 -338.42138 0 471700 -338.42138 -338.42138 0.030378956 0.1119778 0.048924997 -0.069765928 -338.42138 0 471800 -338.42138 -338.42138 0.118381 0.22528617 0.08132462 0.048532206 -338.42138 0 471900 -338.42138 -338.42138 -0.0035735596 -0.027165445 0.026351822 -0.0099070562 -338.42138 0 472000 -338.42138 -338.42138 -5.251655e-06 2.2266304e-05 4.9967563e-06 -4.3018025e-05 -338.42138 0 472100 -338.42138 -338.42138 1.9087843e-07 -7.8129839e-08 1.0780393e-06 -4.2727418e-07 -338.42138 0 472127 -338.42138 -338.42138 -7.4274934e-08 -1.3217633e-07 -1.6779781e-08 -7.3868694e-08 -338.42138 0 Loop time of 34.7117 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.419451872 -338.421376952 -338.421376952 Force two-norm initial, final = 0.770675 1.82993e-10 Force max component initial, final = 0.627942 1.57148e-10 Final line search alpha, max atom move = 1 1.57148e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.535 | 30.535 | 30.535 | 0.0 | 87.97 Neigh | 1.7422 | 1.7422 | 1.7422 | 0.0 | 5.02 Comm | 0.73091 | 0.73091 | 0.73091 | 0.0 | 2.11 Output | 0.041303 | 0.041303 | 0.041303 | 0.0 | 0.12 Modify | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 0.01 Other | | 1.66 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472127 -338.35222 -338.35222 87.935966 -281.96405 86.781419 458.99053 -338.35222 0 472200 -338.35362 -338.35362 15.144156 25.298051 34.658243 -14.523826 -338.35362 0 472300 -338.35365 -338.35365 1.5648574 2.7594459 0.26525769 1.6698686 -338.35365 0 472400 -338.35366 -338.35366 -0.77378985 -0.26942243 -2.8056241 0.75367693 -338.35366 0 472500 -338.35366 -338.35366 0.23804835 0.12733881 -0.28788437 0.87469061 -338.35366 0 472600 -338.35366 -338.35366 -0.014704722 0.020613378 0.031472976 -0.09620052 -338.35366 0 472700 -338.35366 -338.35366 0.016852475 0.059067989 -0.094087623 0.08557706 -338.35366 0 472800 -338.35366 -338.35366 0.076975133 0.041771417 0.058109278 0.1310447 -338.35366 0 472900 -338.35366 -338.35366 -0.00032252896 0.00053305429 -0.000558398 -0.00094224315 -338.35366 0 472946 -338.35366 -338.35366 0.025669959 0.026380986 0.010507483 0.04012141 -338.35366 0 Loop time of 31.2904 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.352223363 -338.353658316 -338.353658316 Force two-norm initial, final = 0.667329 6.38021e-05 Force max component initial, final = 0.545562 4.76835e-05 Final line search alpha, max atom move = 1 4.76835e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.908 | 27.908 | 27.908 | 0.0 | 89.19 Neigh | 1.3418 | 1.3418 | 1.3418 | 0.0 | 4.29 Comm | 0.61916 | 0.61916 | 0.61916 | 0.0 | 1.98 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.01 Other | | 1.419 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 134 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 : 472946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472946 -338.29899 -338.29899 69.353664 -222.87077 66.493272 364.43849 -338.29899 0 473000 -338.29986 -338.29986 -0.29709651 0.90514795 -15.0158 13.219363 -338.29986 0 473100 -338.29989 -338.29989 -0.46679366 -2.0856842 1.608139 -0.92283586 -338.29989 0 473200 -338.29989 -338.29989 -0.8705155 -3.150992 4.6457223 -4.1062768 -338.29989 0 473300 -338.29989 -338.29989 0.18641592 0.74769228 -0.53658102 0.3481365 -338.29989 0 473400 -338.29989 -338.29989 0.09094485 0.094866026 0.030505385 0.14746314 -338.29989 0 473500 -338.29989 -338.29989 0.032991945 0.042106501 0.00038295507 0.056486379 -338.29989 0 473570 -338.29989 -338.29989 -0.0022835235 0.0042766006 -0.0024850737 -0.0086420974 -338.29989 0 Loop time of 23.7014 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.298990389 -338.299892864 -338.299892864 Force two-norm initial, final = 0.528878 1.49242e-05 Force max component initial, final = 0.433237 1.02729e-05 Final line search alpha, max atom move = 1 1.02729e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 89.89 Neigh | 0.99804 | 0.99804 | 0.99804 | 0.0 | 4.21 Comm | 0.3758 | 0.3758 | 0.3758 | 0.0 | 1.59 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.01 Other | | 1.019 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473570 -338.26202 -338.26202 47.981958 -155.401 45.481154 253.86572 -338.26202 0 473600 -338.26242 -338.26242 -24.11455 -10.233233 -46.807802 -15.302614 -338.26242 0 473700 -338.26246 -338.26246 2.4946337 0.94674732 0.3118701 6.2252836 -338.26246 0 473800 -338.26246 -338.26246 -0.1889007 -1.5484784 -0.65035635 1.6321326 -338.26246 0 473900 -338.26246 -338.26246 1.4436932 1.0748428 1.1775181 2.0787188 -338.26246 0 474000 -338.26246 -338.26246 0.049787061 0.12038207 0.074429146 -0.045450032 -338.26246 0 474100 -338.26246 -338.26246 0.10892636 0.081281957 0.11656267 0.12893446 -338.26246 0 474200 -338.26246 -338.26246 0.016066299 0.018717509 -0.02881607 0.058297459 -338.26246 0 474300 -338.26246 -338.26246 -0.014799834 -0.019857571 -0.040163642 0.01562171 -338.26246 0 474362 -338.26246 -338.26246 -0.0026898008 -0.00049996234 -0.0035803689 -0.0039890711 -338.26246 0 Loop time of 29.3717 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.262023376 -338.262461967 -338.262461967 Force two-norm initial, final = 0.368407 6.63684e-06 Force max component initial, final = 0.301829 4.74247e-06 Final line search alpha, max atom move = 1 4.74247e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.629 | 26.629 | 26.629 | 0.0 | 90.66 Neigh | 0.83591 | 0.83591 | 0.83591 | 0.0 | 2.85 Comm | 0.51231 | 0.51231 | 0.51231 | 0.0 | 1.74 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.018327 | 0.018327 | 0.018327 | 0.0 | 0.06 Other | | 1.376 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 474362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474362 -338.24278 -338.24278 23.98833 -82.616669 23.389465 131.19219 -338.24278 0 474400 -338.2429 -338.2429 4.4258672 3.989848 3.7352055 5.552548 -338.2429 0 474500 -338.2429 -338.2429 -0.090708258 0.27029023 0.090875107 -0.63329011 -338.2429 0 474600 -338.2429 -338.2429 0.10313274 -0.02919999 0.15844104 0.18015716 -338.2429 0 474700 -338.2429 -338.2429 -0.087060033 -0.05241647 0.10157822 -0.31034185 -338.2429 0 474800 -338.2429 -338.2429 -0.10135954 -0.15344007 -0.11093398 -0.039704553 -338.2429 0 474900 -338.2429 -338.2429 -0.0071078412 -0.006199671 -0.0072141395 -0.0079097131 -338.2429 0 475000 -338.2429 -338.2429 0.00032583786 0.00013758035 0.00023598266 0.00060395058 -338.2429 0 475100 -338.2429 -338.2429 5.2766131e-06 -1.134592e-05 -1.1544905e-05 3.8720664e-05 -338.2429 0 475200 -338.2429 -338.2429 -4.4184469e-09 1.5631355e-07 -2.091971e-08 -1.4864918e-07 -338.2429 0 475268 -338.2429 -338.2429 -2.0318078e-09 -2.4239399e-09 -3.984637e-09 3.1315341e-10 -338.2429 0 Loop time of 32.9757 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.24277877 -338.242903473 -338.242903473 Force two-norm initial, final = 0.192103 7.25136e-12 Force max component initial, final = 0.155991 4.7379e-12 Final line search alpha, max atom move = 1 4.7379e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.762 | 30.762 | 30.762 | 0.0 | 93.29 Neigh | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.45 Comm | 0.65737 | 0.65737 | 0.65737 | 0.0 | 1.99 Output | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.06 Modify | 0.059332 | 0.059332 | 0.059332 | 0.0 | 0.18 Other | | 1.327 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475268 -338.24196 -338.24196 0.40215785 -5.086206 0.55937123 5.7333083 -338.24196 0 475300 -338.24196 -338.24196 -0.25230993 -1.5164062 -0.49720379 1.2566802 -338.24196 0 475400 -338.24196 -338.24196 -0.19993155 0.24869622 -0.83523727 -0.013253592 -338.24196 0 475500 -338.24196 -338.24196 0.37367853 0.52753419 -0.32246902 0.91597043 -338.24196 0 475600 -338.24196 -338.24196 0.28150685 -0.16255804 0.60021403 0.40686456 -338.24196 0 475700 -338.24196 -338.24196 -0.043563373 0.010896794 0.038513123 -0.18010004 -338.24196 0 475795 -338.24196 -338.24196 -0.0048130935 -0.00095828957 1.621321e-05 -0.013497204 -338.24196 0 Loop time of 19.1219 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.241956216 -338.241964793 -338.241964793 Force two-norm initial, final = 0.0152009 1.86897e-05 Force max component initial, final = 0.00681734 1.60492e-05 Final line search alpha, max atom move = 1 1.60492e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 93.70 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 0.13 Comm | 0.40575 | 0.40575 | 0.40575 | 0.0 | 2.12 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.01 Other | | 0.7736 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475795 -338.25958 -338.25958 -23.025324 70.807436 -21.067319 -118.81609 -338.25958 0 475800 -338.25965 -338.25965 -19.888259 0.97128088 -48.435408 -12.200649 -338.25965 0 475900 -338.25968 -338.25968 -2.3375328 -1.9969515 -1.6376471 -3.3779999 -338.25968 0 476000 -338.25968 -338.25968 -0.55830632 -0.64965307 -1.0060541 -0.019211781 -338.25968 0 476100 -338.25968 -338.25968 -0.85801566 -1.1346412 -0.73645436 -0.70295147 -338.25968 0 476200 -338.25968 -338.25968 -0.22887104 -0.54477634 0.16878043 -0.31061722 -338.25968 0 476248 -338.25968 -338.25968 -0.045615184 -0.068843707 -0.058329248 -0.0096725961 -338.25968 0 Loop time of 16.7089 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.259579935 -338.259683578 -338.259683578 Force two-norm initial, final = 0.171571 0.000122854 Force max component initial, final = 0.141282 8.18531e-05 Final line search alpha, max atom move = 1 8.18531e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.278 | 15.278 | 15.278 | 0.0 | 91.44 Neigh | 0.38383 | 0.38383 | 0.38383 | 0.0 | 2.30 Comm | 0.25363 | 0.25363 | 0.25363 | 0.0 | 1.52 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.01 Other | | 0.792 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 476248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476248 -338.29498 -338.29498 -45.916886 143.67576 -43.297553 -238.12886 -338.29498 0 476300 -338.29536 -338.29536 -1.4789591 -0.32146594 5.3351318 -9.4505432 -338.29536 0 476400 -338.29537 -338.29537 0.16778527 0.1069995 0.2023074 0.19404892 -338.29537 0 476500 -338.29537 -338.29537 0.099877066 0.27729379 0.039959882 -0.017622475 -338.29537 0 476600 -338.29537 -338.29537 0.002140108 -0.0085900722 -0.0039104144 0.01892081 -338.29537 0 476700 -338.29537 -338.29537 -0.013596102 -0.12874438 0.014031489 0.073924587 -338.29537 0 476800 -338.29537 -338.29537 -0.0030123129 0.011137029 0.01940198 -0.039575948 -338.29537 0 476900 -338.29537 -338.29537 0.0002036286 -0.00050352684 0.00036790634 0.00074650629 -338.29537 0 476925 -338.29537 -338.29537 -0.002445235 -0.0073869815 -0.0029273333 0.0029786097 -338.29537 0 Loop time of 25.1271 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.294980138 -338.295373854 -338.295373854 Force two-norm initial, final = 0.344418 1.04226e-05 Force max component initial, final = 0.283143 8.78174e-06 Final line search alpha, max atom move = 1 8.78174e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.211 | 23.211 | 23.211 | 0.0 | 92.38 Neigh | 0.48429 | 0.48429 | 0.48429 | 0.0 | 1.93 Comm | 0.35081 | 0.35081 | 0.35081 | 0.0 | 1.40 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.01 Other | | 1.079 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 476925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476925 -338.34676 -338.34676 -66.149872 210.53701 -63.849242 -345.13738 -338.34676 0 477000 -338.34757 -338.34757 -5.1329278 -7.1315831 1.5496658 -9.8168662 -338.34757 0 477100 -338.3476 -338.3476 0.46473043 0.52393666 0.95101024 -0.080755614 -338.3476 0 477200 -338.3476 -338.3476 -0.14658933 0.23178974 -0.07337347 -0.59818427 -338.3476 0 477300 -338.3476 -338.3476 -0.06708451 -0.092720801 0.06314663 -0.17167936 -338.3476 0 477400 -338.3476 -338.3476 -0.04172123 -0.099227837 -0.11869519 0.092759341 -338.3476 0 477500 -338.3476 -338.3476 0.087064215 0.03375609 0.016782987 0.21065357 -338.3476 0 477600 -338.3476 -338.3476 0.0033689916 0.0014841128 -0.013950729 0.022573591 -338.3476 0 477700 -338.3476 -338.3476 -0.010094023 -0.0056773433 -0.021364856 -0.0032398702 -338.3476 0 477800 -338.3476 -338.3476 -0.00061793041 -0.0035267294 -0.00066734597 0.0023402842 -338.3476 0 477840 -338.3476 -338.3476 0.00010034394 6.4360032e-05 3.2598546e-05 0.00020407323 -338.3476 0 Loop time of 34.2846 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.346762794 -338.347597668 -338.347597668 Force two-norm initial, final = 0.500631 7.47743e-07 Force max component initial, final = 0.410348 2.42647e-07 Final line search alpha, max atom move = 1 2.42647e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.085 | 31.085 | 31.085 | 0.0 | 90.67 Neigh | 0.79206 | 0.79206 | 0.79206 | 0.0 | 2.31 Comm | 0.73501 | 0.73501 | 0.73501 | 0.0 | 2.14 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 1.67 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477840 -338.4127 -338.4127 -82.36887 267.80806 -80.60125 -434.31342 -338.4127 0 477900 -338.41399 -338.41399 -2.1328823 8.8663632 2.7006176 -17.965628 -338.41399 0 478000 -338.41404 -338.41404 2.0182656 0.015701586 5.0544282 0.98466705 -338.41404 0 478100 -338.41404 -338.41404 0.31566826 -1.5608943 2.6232088 -0.11530977 -338.41404 0 478200 -338.41404 -338.41404 -0.14273633 -0.26209438 -0.035179073 -0.13093555 -338.41404 0 478300 -338.41404 -338.41404 0.017820158 0.043632326 -0.067660122 0.077488272 -338.41404 0 478400 -338.41404 -338.41404 0.0056107544 -0.010004408 0.00077049744 0.026066174 -338.41404 0 478500 -338.41404 -338.41404 0.0012049782 0.0033622942 0.0018980666 -0.0016454261 -338.41404 0 478600 -338.41404 -338.41404 -3.7845509e-06 1.0508053e-05 -8.2946364e-05 6.1084659e-05 -338.41404 0 478700 -338.41404 -338.41404 -9.1174356e-09 -5.0899511e-09 -1.1734101e-08 -1.0528255e-08 -338.41404 0 478800 -338.41404 -338.41404 2.4034403e-09 1.8055595e-09 3.6294257e-09 1.7753358e-09 -338.41404 0 478843 -338.41404 -338.41404 -2.3918577e-09 -4.6239474e-09 -2.9512753e-09 3.9964959e-10 -338.41404 0 Loop time of 37.5574 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.412701665 -338.41404362 -338.41404362 Force two-norm initial, final = 0.631762 9.18477e-12 Force max component initial, final = 0.516308 5.49497e-12 Final line search alpha, max atom move = 1 5.49497e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.346 | 34.346 | 34.346 | 0.0 | 91.45 Neigh | 0.81893 | 0.81893 | 0.81893 | 0.0 | 2.18 Comm | 0.80305 | 0.80305 | 0.80305 | 0.0 | 2.14 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.586 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 478843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478843 -338.48958 -338.48958 -95.233299 310.4313 -96.709589 -499.42161 -338.48958 0 478900 -338.49133 -338.49133 -3.4171971 -8.075367 -7.3380908 5.1618667 -338.49133 0 479000 -338.49138 -338.49138 3.8659088 -0.76401224 3.1310339 9.2307048 -338.49138 0 479100 -338.49139 -338.49139 1.7305378 2.6643707 4.0704544 -1.5432117 -338.49139 0 479200 -338.49139 -338.49139 -0.67394341 3.3017715 -3.8218369 -1.5017648 -338.49139 0 479300 -338.49139 -338.49139 0.30487439 0.29253348 0.40305425 0.21903542 -338.49139 0 479400 -338.49139 -338.49139 -0.076127908 -0.029578778 -0.28560161 0.086796659 -338.49139 0 479500 -338.49139 -338.49139 0.0085220836 0.038882502 0.053079147 -0.066395398 -338.49139 0 479600 -338.49139 -338.49139 -0.0085032992 0.017914056 0.050180631 -0.093604585 -338.49139 0 479700 -338.49139 -338.49139 0.016184286 0.032111701 0.040233419 -0.023792261 -338.49139 0 479800 -338.49139 -338.49139 -0.0067904695 -0.0096012291 -0.0093814912 -0.0013886883 -338.49139 0 479886 -338.49139 -338.49139 -0.0077127816 -0.040216354 0.0066958499 0.010382159 -338.49139 0 Loop time of 40.8517 on 1 procs for 1043 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 = -338.48957759 -338.491393892 -338.491393892 Force two-norm initial, final = 0.728838 5.01421e-05 Force max component initial, final = 0.593626 4.77821e-05 Final line search alpha, max atom move = 1 4.77821e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.895 | 36.895 | 36.895 | 0.0 | 90.31 Neigh | 1.2907 | 1.2907 | 1.2907 | 0.0 | 3.16 Comm | 0.68845 | 0.68845 | 0.68845 | 0.0 | 1.69 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.975 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479886 -338.57305 -338.57305 -104.10075 335.16911 -108.20274 -539.26861 -338.57305 0 479900 -338.57477 -338.57477 -85.75191 -56.025874 -85.458438 -115.77142 -338.57477 0 480000 -338.57519 -338.57519 0.86758156 -2.3351863 3.886779 1.0511519 -338.57519 0 480100 -338.5752 -338.5752 0.015782505 0.62748848 -0.8190433 0.23890233 -338.5752 0 480200 -338.5752 -338.5752 0.25111202 1.2021791 -0.17029203 -0.27855099 -338.5752 0 480300 -338.5752 -338.5752 0.097261611 0.11355746 0.13092543 0.047301948 -338.5752 0 480400 -338.5752 -338.5752 -0.012567293 -0.046991211 0.049874739 -0.040585407 -338.5752 0 480500 -338.5752 -338.5752 -0.031531122 -0.033402942 -0.043130237 -0.018060187 -338.5752 0 480508 -338.5752 -338.5752 0.018928637 -0.00053324989 0.026582525 0.030736635 -338.5752 0 Loop time of 24.8638 on 1 procs for 622 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 = -338.573053714 -338.57519731 -338.57519731 Force two-norm initial, final = 0.787518 5.71067e-05 Force max component initial, final = 0.640887 3.65341e-05 Final line search alpha, max atom move = 1 3.65341e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.641 | 22.641 | 22.641 | 0.0 | 91.06 Neigh | 0.60789 | 0.60789 | 0.60789 | 0.0 | 2.44 Comm | 0.48677 | 0.48677 | 0.48677 | 0.0 | 1.96 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 1.126 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480508 -338.65759 -338.65759 -103.88687 342.82269 -115.93218 -538.55113 -338.65759 0 480600 -338.65976 -338.65976 -41.836304 -40.029097 -64.356554 -21.123262 -338.65976 0 480700 -338.65979 -338.65979 -0.41364262 -0.054763707 -0.83963469 -0.34652947 -338.65979 0 480800 -338.65979 -338.65979 -0.43305142 -2.4147399 0.71823075 0.39735492 -338.65979 0 480900 -338.65979 -338.65979 0.10549233 0.053484784 0.36677676 -0.10378455 -338.65979 0 481000 -338.65979 -338.65979 0.028008869 0.07742204 0.044163678 -0.037559112 -338.65979 0 481068 -338.65979 -338.65979 0.011037888 -0.013486931 0.028251143 0.018349453 -338.65979 0 Loop time of 22.9477 on 1 procs for 560 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 = -338.657593865 -338.659794274 -338.659794274 Force two-norm initial, final = 0.793194 5.18826e-05 Force max component initial, final = 0.639927 3.35689e-05 Final line search alpha, max atom move = 1 3.35689e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.133 | 20.133 | 20.133 | 0.0 | 87.73 Neigh | 1.2622 | 1.2622 | 1.2622 | 0.0 | 5.50 Comm | 0.45459 | 0.45459 | 0.45459 | 0.0 | 1.98 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.10 Other | | 1.076 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 481068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481068 -338.73658 -338.73658 -96.203504 326.24791 -116.24648 -498.61194 -338.73658 0 481100 -338.73826 -338.73826 -66.537737 -86.207915 -66.050144 -47.355153 -338.73826 0 481200 -338.73852 -338.73852 -1.4565326 -5.7718957 0.31451488 1.087783 -338.73852 0 481300 -338.73852 -338.73852 -0.27642882 0.87461041 -1.1580266 -0.54587033 -338.73852 0 481400 -338.73852 -338.73852 -0.6880098 -0.55604502 0.50567948 -2.0136639 -338.73852 0 481500 -338.73852 -338.73852 -0.010405865 0.083792795 -0.11956979 0.0045593987 -338.73852 0 481600 -338.73852 -338.73852 0.042640395 0.014067517 -0.0041760388 0.11802971 -338.73852 0 481700 -338.73852 -338.73852 0.020000436 -0.015671924 0.0049741138 0.070699118 -338.73852 0 481800 -338.73852 -338.73852 9.9557133e-05 -0.0024115238 -0.0050365382 0.0077467333 -338.73852 0 481832 -338.73852 -338.73852 -9.7224232e-06 -4.8832824e-06 -1.224547e-05 -1.2038518e-05 -338.73852 0 Loop time of 31.1193 on 1 procs for 764 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 = -338.736584025 -338.738520853 -338.738520853 Force two-norm initial, final = 0.74182 6.36151e-08 Force max component initial, final = 0.592373 1.45484e-08 Final line search alpha, max atom move = 1 1.45484e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.712 | 27.712 | 27.712 | 0.0 | 89.05 Neigh | 1.2643 | 1.2643 | 1.2643 | 0.0 | 4.06 Comm | 0.53253 | 0.53253 | 0.53253 | 0.0 | 1.71 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.019042 | 0.019042 | 0.019042 | 0.0 | 0.06 Other | | 1.591 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 481832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481832 -338.80276 -338.80276 -78.468905 285.54758 -108.73184 -412.22245 -338.80276 0 481900 -338.80409 -338.80409 2.142908 0.55107548 -9.6142374 15.491886 -338.80409 0 482000 -338.80412 -338.80412 0.33550943 2.6028323 -0.086578468 -1.5097255 -338.80412 0 482100 -338.80412 -338.80412 0.059214339 0.61699874 -0.77855711 0.33920139 -338.80412 0 482200 -338.80412 -338.80412 0.081656245 -0.064811137 0.30491176 0.0048681095 -338.80412 0 482300 -338.80412 -338.80412 0.0082814524 -0.012862366 0.04138194 -0.003675217 -338.80412 0 482400 -338.80412 -338.80412 -0.014638578 0.022252261 -0.050879889 -0.015288107 -338.80412 0 482500 -338.80412 -338.80412 -0.0006394862 -0.0070311212 0.00013401988 0.0049786427 -338.80412 0 482502 -338.80412 -338.80412 -0.0015477615 0.00068318401 -0.0020352075 -0.0032912609 -338.80412 0 Loop time of 26.9366 on 1 procs for 670 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 = -338.802756717 -338.804119668 -338.804119668 Force two-norm initial, final = 0.626523 5.37663e-06 Force max component initial, final = 0.489657 3.91006e-06 Final line search alpha, max atom move = 1 3.91006e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.627 | 24.627 | 24.627 | 0.0 | 91.43 Neigh | 0.75886 | 0.75886 | 0.75886 | 0.0 | 2.82 Comm | 0.47371 | 0.47371 | 0.47371 | 0.0 | 1.76 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 1.075 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482502 -338.84882 -338.84882 -53.800224 219.24584 -96.374069 -284.27244 -338.84882 0 482600 -338.84949 -338.84949 2.1578055 3.4499359 4.9683922 -1.9449115 -338.84949 0 482700 -338.84949 -338.84949 -0.63892919 -2.0506579 -0.5538689 0.68773918 -338.84949 0 482800 -338.84949 -338.84949 -0.23096483 0.35921115 -0.079915066 -0.97219056 -338.84949 0 482900 -338.84949 -338.84949 1.0455064e-05 0.0072834161 0.044911649 -0.0521637 -338.84949 0 483000 -338.84949 -338.84949 -0.00021539068 -0.00043390738 -0.00028417832 7.1913646e-05 -338.84949 0 483100 -338.84949 -338.84949 -5.7049372e-05 -6.3108254e-05 -6.6792942e-05 -4.1246921e-05 -338.84949 0 483200 -338.84949 -338.84949 -1.1879494e-06 -4.7743273e-07 -6.3209692e-07 -2.4543186e-06 -338.84949 0 483265 -338.84949 -338.84949 3.5840313e-08 6.036556e-08 -1.2646082e-07 1.7361619e-07 -338.84949 0 Loop time of 30.4803 on 1 procs for 763 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 = -338.848816822 -338.84949438 -338.84949438 Force two-norm initial, final = 0.453033 3.93358e-10 Force max component initial, final = 0.337632 2.06226e-10 Final line search alpha, max atom move = 1 2.06226e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.826 | 27.826 | 27.826 | 0.0 | 91.29 Neigh | 0.62378 | 0.62378 | 0.62378 | 0.0 | 2.05 Comm | 0.5965 | 0.5965 | 0.5965 | 0.0 | 1.96 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.06402 | 0.06402 | 0.06402 | 0.0 | 0.21 Other | | 1.37 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483265 -338.86885 -338.86885 -23.090554 131.44638 -76.618198 -124.09985 -338.86885 0 483300 -338.86899 -338.86899 -0.052618764 -4.3863878 0.16767779 4.0608537 -338.86899 0 483400 -338.86901 -338.86901 -1.1136561 0.39686985 -0.79155805 -2.94628 -338.86901 0 483500 -338.86901 -338.86901 -1.6241687 -1.9872605 -0.99140016 -1.8938454 -338.86901 0 483600 -338.86901 -338.86901 -0.00051777184 0.30806072 -0.063311975 -0.24630206 -338.86901 0 483700 -338.86901 -338.86901 0.024376633 -0.10501342 0.13466444 0.043478887 -338.86901 0 483800 -338.86901 -338.86901 0.0057563765 0.017588977 0.0024019121 -0.00272176 -338.86901 0 483900 -338.86901 -338.86901 0.0012398209 0.0077698289 0.00241355 -0.006463916 -338.86901 0 484000 -338.86901 -338.86901 -2.863377e-07 -1.3062412e-05 1.1384557e-05 8.1884173e-07 -338.86901 0 484066 -338.86901 -338.86901 1.0274087e-08 -4.7028216e-09 1.7908902e-08 1.7616181e-08 -338.86901 0 Loop time of 31.7093 on 1 procs for 801 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 = -338.868854277 -338.869006843 -338.869006843 Force two-norm initial, final = 0.237874 5.10064e-11 Force max component initial, final = 0.156107 2.12701e-11 Final line search alpha, max atom move = 1 2.12701e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.41 | 29.41 | 29.41 | 0.0 | 92.75 Neigh | 0.38899 | 0.38899 | 0.38899 | 0.0 | 1.23 Comm | 0.60984 | 0.60984 | 0.60984 | 0.0 | 1.92 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 1.298 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 36 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 : 484066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484066 -338.85943 -338.85943 11.645953 29.097461 -53.282912 59.123308 -338.85943 0 484100 -338.85948 -338.85948 3.0911375 3.2098496 3.0496584 3.0139045 -338.85948 0 484200 -338.85948 -338.85948 0.97963333 -0.05059992 1.7322801 1.2572198 -338.85948 0 484300 -338.85948 -338.85948 -1.0329492 -2.4473721 -0.50232741 -0.14914819 -338.85948 0 484400 -338.85948 -338.85948 -0.017684986 0.07895443 0.010579797 -0.14258919 -338.85948 0 484500 -338.85948 -338.85948 -0.051117496 0.019741369 -0.007289559 -0.1658043 -338.85948 0 484600 -338.85948 -338.85948 0.0026073654 0.023627959 0.0070642158 -0.022870079 -338.85948 0 484700 -338.85948 -338.85948 0.0010143219 -0.0069530264 0.0026810258 0.0073149664 -338.85948 0 484800 -338.85948 -338.85948 -0.00066314774 -0.0015348973 0.0002756806 -0.0007302265 -338.85948 0 484875 -338.85948 -338.85948 7.1397403e-09 -7.2648508e-07 -1.4545948e-06 2.2024991e-06 -338.85948 0 Loop time of 31.6863 on 1 procs for 809 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 = -338.859429952 -338.859479731 -338.859479731 Force two-norm initial, final = 0.104543 4.18351e-09 Force max component initial, final = 0.0702132 2.61557e-09 Final line search alpha, max atom move = 1 2.61557e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.299 | 29.299 | 29.299 | 0.0 | 92.47 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.52 Comm | 0.76251 | 0.76251 | 0.76251 | 0.0 | 2.41 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 0.01 Other | | 1.458 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 484875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484875 -338.82059 -338.82059 47.642455 -76.250379 -26.357124 245.53487 -338.82059 0 484900 -338.82102 -338.82102 11.572853 35.828487 -20.530712 19.420785 -338.82102 0 485000 -338.82107 -338.82107 -2.2130413 -1.8137295 -1.9044843 -2.9209102 -338.82107 0 485100 -338.82107 -338.82107 -0.21370645 -0.28623676 -1.4696287 1.1147461 -338.82107 0 485200 -338.82107 -338.82107 0.29337488 -0.14334537 0.28437222 0.73909779 -338.82107 0 485300 -338.82107 -338.82107 -0.037508947 0.037064742 0.026126902 -0.17571848 -338.82107 0 485400 -338.82107 -338.82107 0.0038233042 0.0047213799 0.007879011 -0.0011304783 -338.82107 0 485500 -338.82107 -338.82107 0.0003004851 0.0011849722 -0.012472917 0.0121894 -338.82107 0 485600 -338.82107 -338.82107 -0.00016864605 5.9351836e-05 -0.00039294979 -0.00017234021 -338.82107 0 485700 -338.82107 -338.82107 7.2882204e-08 6.3120532e-08 7.2135196e-08 8.3390883e-08 -338.82107 0 485800 -338.82107 -338.82107 1.3746249e-09 -2.7296083e-09 6.0081272e-10 6.2526704e-09 -338.82107 0 485861 -338.82107 -338.82107 7.7015593e-10 5.9275242e-09 6.206979e-10 -4.2377544e-09 -338.82107 0 Loop time of 39.0335 on 1 procs for 986 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 = -338.820590134 -338.821066474 -338.821066474 Force two-norm initial, final = 0.319531 9.09586e-12 Force max component initial, final = 0.291595 7.04058e-12 Final line search alpha, max atom move = 1 7.04058e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.898 | 35.898 | 35.898 | 0.0 | 91.97 Neigh | 0.43663 | 0.43663 | 0.43663 | 0.0 | 1.12 Comm | 0.57833 | 0.57833 | 0.57833 | 0.0 | 1.48 Output | 0.021008 | 0.021008 | 0.021008 | 0.0 | 0.05 Modify | 0.0025961 | 0.0025961 | 0.0025961 | 0.0 | 0.01 Other | | 2.097 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485861 -338.75589 -338.75589 80.377483 -171.67492 -1.1573009 413.96467 -338.75589 0 485900 -338.7571 -338.7571 17.817795 17.272877 58.903642 -22.723135 -338.7571 0 486000 -338.75718 -338.75718 1.7392703 3.1911756 2.7288622 -0.70222694 -338.75718 0 486100 -338.75718 -338.75718 1.6981138 2.762672 0.27406941 2.0576001 -338.75718 0 486200 -338.75719 -338.75719 0.31879595 0.17770024 0.71546005 0.063227573 -338.75719 0 486300 -338.75719 -338.75719 0.25284381 0.38995085 -0.19183504 0.56041561 -338.75719 0 486400 -338.75719 -338.75719 0.043929261 0.045020347 -0.019158367 0.1059258 -338.75719 0 486500 -338.75719 -338.75719 0.011104005 0.0038267483 0.0070401223 0.022445143 -338.75719 0 486600 -338.75719 -338.75719 -2.6263203e-06 0.00018370788 0.00013118966 -0.0003227765 -338.75719 0 486700 -338.75719 -338.75719 -5.4428915e-09 -5.6320949e-09 1.6764763e-09 -1.2373056e-08 -338.75719 0 486754 -338.75719 -338.75719 -2.544127e-09 -1.0160546e-08 -7.5116172e-09 1.0039782e-08 -338.75719 0 Loop time of 35.3628 on 1 procs for 893 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 = -338.755886905 -338.75718533 -338.75718533 Force two-norm initial, final = 0.552207 3.33129e-11 Force max component initial, final = 0.491654 1.2071e-11 Final line search alpha, max atom move = 1 1.2071e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.539 | 32.539 | 32.539 | 0.0 | 92.02 Neigh | 0.46653 | 0.46653 | 0.46653 | 0.0 | 1.32 Comm | 0.71802 | 0.71802 | 0.71802 | 0.0 | 2.03 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.12 Other | | 1.595 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 486754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486754 -338.67151 -338.67151 105.99695 -250.45712 19.799696 548.64828 -338.67151 0 486800 -338.67362 -338.67362 37.309727 50.174681 49.60092 12.153579 -338.67362 0 486900 -338.67371 -338.67371 1.0539862 -5.9223939 6.0039518 3.0804007 -338.67371 0 487000 -338.67371 -338.67371 0.77298168 3.2548068 0.061909223 -0.99777104 -338.67371 0 487100 -338.67371 -338.67371 0.2954965 0.74435815 -1.0012098 1.1433411 -338.67371 0 487200 -338.67372 -338.67372 -0.30663921 -0.24629752 -0.4839277 -0.1896924 -338.67372 0 487300 -338.67372 -338.67372 -0.12030616 -0.2160676 -0.096548711 -0.048302158 -338.67372 0 487400 -338.67372 -338.67372 -0.083923532 -0.013998328 -0.052770075 -0.18500219 -338.67372 0 487500 -338.67372 -338.67372 -0.14202923 -0.19874549 -0.0018668358 -0.22547536 -338.67372 0 487600 -338.67372 -338.67372 -0.02694085 -0.034637288 -0.02008288 -0.026102383 -338.67372 0 487700 -338.67372 -338.67372 6.7534235e-05 -1.7415238e-05 0.0041388603 -0.0039188423 -338.67372 0 487800 -338.67372 -338.67372 0.0014168753 0.00071339318 0.0019412175 0.0015960152 -338.67372 0 487900 -338.67372 -338.67372 -1.1247959e-06 -2.5504581e-06 3.6612336e-07 -1.1900529e-06 -338.67372 0 487973 -338.67372 -338.67372 2.8605823e-07 -7.2698937e-07 1.0217175e-06 5.6344659e-07 -338.67372 0 Loop time of 48.6049 on 1 procs for 1219 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 = -338.671507037 -338.673715051 -338.673715051 Force two-norm initial, final = 0.742344 1.68036e-09 Force max component initial, final = 0.65169 1.2137e-09 Final line search alpha, max atom move = 1 1.2137e-09 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.488 | 44.488 | 44.488 | 0.0 | 91.53 Neigh | 0.98963 | 0.98963 | 0.98963 | 0.0 | 2.04 Comm | 1.0353 | 1.0353 | 1.0353 | 0.0 | 2.13 Output | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.04 Modify | 0.0031719 | 0.0031719 | 0.0031719 | 0.0 | 0.01 Other | | 2.068 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487973 -338.57491 -338.57491 123.14183 -305.94826 36.348751 639.02499 -338.57491 0 488000 -338.57756 -338.57756 -11.403151 -18.439697 -3.8852775 -11.884478 -338.57756 0 488100 -338.57781 -338.57781 -2.1912613 -0.46957381 -4.9615821 -1.142628 -338.57781 0 488200 -338.57782 -338.57782 -0.3044763 -1.7753424 1.4154054 -0.55349187 -338.57782 0 488300 -338.57782 -338.57782 0.23603419 0.44878844 -0.42679629 0.68611042 -338.57782 0 488400 -338.57782 -338.57782 -0.08014163 -0.22711555 0.043679599 -0.05698894 -338.57782 0 488500 -338.57782 -338.57782 0.037268935 -0.019496838 0.076860235 0.054443407 -338.57782 0 488578 -338.57782 -338.57782 -0.010982167 -0.015403906 -0.0012112399 -0.016331355 -338.57782 0 Loop time of 24.3757 on 1 procs for 605 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 = -338.574910232 -338.57781662 -338.57781662 Force two-norm initial, final = 0.871856 2.99412e-05 Force max component initial, final = 0.75916 1.9398e-05 Final line search alpha, max atom move = 1 1.9398e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.982 | 21.982 | 21.982 | 0.0 | 90.18 Neigh | 0.84204 | 0.84204 | 0.84204 | 0.0 | 3.45 Comm | 0.43486 | 0.43486 | 0.43486 | 0.0 | 1.78 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 1.115 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488578 -338.47357 -338.47357 130.61342 -336.98734 47.059481 681.76813 -338.47357 0 488600 -338.47635 -338.47635 -11.915791 55.036409 -42.581266 -48.202516 -338.47635 0 488700 -338.47678 -338.47678 -1.3591521 -3.0405571 3.0305556 -4.0674547 -338.47678 0 488800 -338.47679 -338.47679 1.888681 1.7746386 3.6135878 0.27781652 -338.47679 0 488900 -338.47679 -338.47679 -0.56213779 0.28148499 -0.92269419 -1.0452042 -338.47679 0 489000 -338.47679 -338.47679 -0.012684928 0.24311785 -0.52745213 0.24627949 -338.47679 0 489100 -338.47679 -338.47679 0.11171004 0.2094664 -0.025518442 0.15118215 -338.47679 0 489200 -338.47679 -338.47679 0.0018820993 0.027744125 -0.042666542 0.020568715 -338.47679 0 489300 -338.47679 -338.47679 -0.034548647 -0.050763201 -0.034680938 -0.018201803 -338.47679 0 489400 -338.47679 -338.47679 0.0033739123 0.00093591594 0.0041574967 0.0050283242 -338.47679 0 489500 -338.47679 -338.47679 0.0013378737 -0.001024351 3.8296584e-05 0.0049996755 -338.47679 0 489600 -338.47679 -338.47679 -0.00010528573 5.2935157e-06 -0.00038215236 6.1001656e-05 -338.47679 0 489654 -338.47679 -338.47679 -8.8670517e-05 -9.3809235e-05 -0.00010373698 -6.8465342e-05 -338.47679 0 Loop time of 42.6742 on 1 procs for 1076 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 = -338.473572116 -338.476787503 -338.476787503 Force two-norm initial, final = 0.935689 1.85469e-07 Force max component initial, final = 0.810089 1.23273e-07 Final line search alpha, max atom move = 1 1.23273e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.408 | 39.408 | 39.408 | 0.0 | 92.35 Neigh | 0.83083 | 0.83083 | 0.83083 | 0.0 | 1.95 Comm | 0.68575 | 0.68575 | 0.68575 | 0.0 | 1.61 Output | 0.021047 | 0.021047 | 0.021047 | 0.0 | 0.05 Modify | 0.02326 | 0.02326 | 0.02326 | 0.0 | 0.05 Other | | 1.705 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 489654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489654 -338.37414 -338.37414 130.28938 -341.7602 52.466242 680.1621 -338.37414 0 489700 -338.37713 -338.37713 -8.2606844 20.815246 -7.2423963 -38.354903 -338.37713 0 489800 -338.37726 -338.37726 -3.7411978 -5.9608014 -4.2420786 -1.0207134 -338.37726 0 489900 -338.37726 -338.37726 1.7269873 2.5503246 2.0702333 0.56040391 -338.37726 0 490000 -338.37726 -338.37726 -0.15658332 -0.33206214 -0.13518482 -0.0025030008 -338.37726 0 490100 -338.37726 -338.37726 -0.06674385 -0.10882326 0.14778488 -0.23919317 -338.37726 0 490200 -338.37726 -338.37726 0.0401091 0.04141192 0.063411748 0.015503631 -338.37726 0 490300 -338.37726 -338.37726 -0.017946664 -0.0024207306 -0.046214176 -0.0052050845 -338.37726 0 490400 -338.37726 -338.37726 0.0033414158 0.005896956 0.0036003889 0.00052690239 -338.37726 0 490500 -338.37726 -338.37726 0.00022916173 0.00014144394 0.00018648634 0.00035955493 -338.37726 0 490571 -338.37726 -338.37726 6.8867366e-06 7.1052763e-06 8.0806453e-06 5.4742883e-06 -338.37726 0 Loop time of 36.4787 on 1 procs for 917 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 = -338.374143361 -338.377261188 -338.377261188 Force two-norm initial, final = 0.936354 1.90042e-08 Force max component initial, final = 0.808344 9.60429e-09 Final line search alpha, max atom move = 1 9.60429e-09 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33 | 33 | 33 | 0.0 | 90.46 Neigh | 1.0043 | 1.0043 | 1.0043 | 0.0 | 2.75 Comm | 0.69816 | 0.69816 | 0.69816 | 0.0 | 1.91 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.10 Other | | 1.741 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 490571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490571 -338.28217 -338.28217 121.2934 -323.69053 51.119956 636.45077 -338.28217 0 490600 -338.28463 -338.28463 -35.135561 -52.924626 -25.78889 -26.693167 -338.28463 0 490700 -338.28484 -338.28484 -6.6076443 -3.2089262 3.4461021 -20.060109 -338.28484 0 490800 -338.28484 -338.28484 0.13853786 -0.32237557 1.9326547 -1.1946656 -338.28484 0 490900 -338.28484 -338.28484 0.75711664 -0.87418811 1.2270559 1.9184822 -338.28484 0 491000 -338.28484 -338.28484 0.3662764 0.16566064 0.37594952 0.55721905 -338.28484 0 491100 -338.28484 -338.28484 0.065846502 0.087324291 0.22250373 -0.11228851 -338.28484 0 491200 -338.28484 -338.28484 0.011972086 0.11665002 0.0070011887 -0.087734946 -338.28484 0 491300 -338.28484 -338.28484 -0.0091928307 0.034714063 -0.035625897 -0.026666658 -338.28484 0 491400 -338.28484 -338.28484 -0.00010712583 0.00032756687 0.00022108776 -0.00087003211 -338.28484 0 491500 -338.28484 -338.28484 -2.2149315e-06 -1.461696e-05 2.8039903e-05 -2.0067738e-05 -338.28484 0 491582 -338.28484 -338.28484 -2.3068291e-06 7.8738005e-06 -2.1600111e-05 6.8058229e-06 -338.28484 0 Loop time of 40.7178 on 1 procs for 1011 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 = -338.282168333 -338.284843415 -338.284843415 Force two-norm initial, final = 0.878202 2.88194e-08 Force max component initial, final = 0.756563 2.56788e-08 Final line search alpha, max atom move = 1 2.56788e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.677 | 36.677 | 36.677 | 0.0 | 90.08 Neigh | 1.5567 | 1.5567 | 1.5567 | 0.0 | 3.82 Comm | 0.64441 | 0.64441 | 0.64441 | 0.0 | 1.58 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.0026379 | 0.0026379 | 0.0026379 | 0.0 | 0.01 Other | | 1.837 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 491582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491582 -338.2019 -338.2019 106.87592 -287.89245 46.848991 561.67123 -338.2019 0 491600 -338.20367 -338.20367 53.842281 160.82978 40.554455 -39.857387 -338.20367 0 491700 -338.20394 -338.20394 -1.3424839 5.8196656 -6.1026373 -3.7444801 -338.20394 0 491800 -338.20394 -338.20394 1.5693737 0.85226049 0.86174119 2.9941195 -338.20394 0 491900 -338.20394 -338.20394 -0.24939371 0.54788004 0.47815392 -1.7742151 -338.20394 0 492000 -338.20394 -338.20394 -0.16986677 0.092432127 -0.33306851 -0.26896392 -338.20394 0 492100 -338.20394 -338.20394 -0.045449783 -0.050485647 -0.058131857 -0.027731845 -338.20394 0 492200 -338.20394 -338.20394 0.01070417 0.022850296 0.027000181 -0.017737967 -338.20394 0 492216 -338.20394 -338.20394 -0.002309835 0.00048991724 0.0023143187 -0.0097337409 -338.20394 0 Loop time of 25.1739 on 1 procs for 634 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 = -338.201896861 -338.203943073 -338.203943073 Force two-norm initial, final = 0.77609 1.65206e-05 Force max component initial, final = 0.667802 1.15716e-05 Final line search alpha, max atom move = 1 1.15716e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.676 | 22.676 | 22.676 | 0.0 | 90.08 Neigh | 0.71884 | 0.71884 | 0.71884 | 0.0 | 2.86 Comm | 0.45795 | 0.45795 | 0.45795 | 0.0 | 1.82 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.039451 | 0.039451 | 0.039451 | 0.0 | 0.16 Other | | 1.281 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492216 -338.13653 -338.13653 86.560724 -238.55583 38.682034 459.55597 -338.13653 0 492300 -338.13786 -338.13786 -7.5663508 -1.3295736 0.26846685 -21.637946 -338.13786 0 492400 -338.13789 -338.13789 2.622469 3.9874837 1.6110366 2.2688867 -338.13789 0 492500 -338.13789 -338.13789 1.2865905 1.5017478 0.39118178 1.966842 -338.13789 0 492600 -338.13789 -338.13789 -0.081068601 -0.20230053 -0.06961767 0.028712395 -338.13789 0 492700 -338.13789 -338.13789 0.0066067753 0.3903586 -0.28264302 -0.087895254 -338.13789 0 492800 -338.13789 -338.13789 0.060247754 0.019811556 0.12813516 0.032796546 -338.13789 0 492900 -338.13789 -338.13789 -0.0021314692 0.088454521 0.015251736 -0.11010066 -338.13789 0 493000 -338.13789 -338.13789 0.022875238 0.083240127 -0.014811376 0.00019696256 -338.13789 0 493100 -338.13789 -338.13789 -0.0095189916 -0.049739664 0.020611822 0.00057086684 -338.13789 0 493200 -338.13789 -338.13789 -0.0027685506 0.010851038 -0.015411013 -0.0037456761 -338.13789 0 493300 -338.13789 -338.13789 -0.00098849309 -0.0017527431 -0.00015664074 -0.0010560955 -338.13789 0 493400 -338.13789 -338.13789 5.1278865e-08 7.3206601e-08 5.0150911e-08 3.0479083e-08 -338.13789 0 493417 -338.13789 -338.13789 2.0173994e-08 4.8475366e-08 1.2396496e-07 -1.1191835e-07 -338.13789 0 Loop time of 47.6456 on 1 procs for 1201 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 = -338.136526345 -338.13788647 -338.13788647 Force two-norm initial, final = 0.636598 3.35174e-10 Force max component initial, final = 0.546488 1.47425e-10 Final line search alpha, max atom move = 1 1.47425e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.275 | 43.275 | 43.275 | 0.0 | 90.83 Neigh | 1.1945 | 1.1945 | 1.1945 | 0.0 | 2.51 Comm | 0.90739 | 0.90739 | 0.90739 | 0.0 | 1.90 Output | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.00 Modify | 0.039784 | 0.039784 | 0.039784 | 0.0 | 0.08 Other | | 2.228 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493417 -338.0883 -338.0883 64.419429 -176.44952 29.26152 340.44628 -338.0883 0 493500 -338.08904 -338.08904 -1.0220586 -2.7447692 -1.3846677 1.0632612 -338.08904 0 493600 -338.08904 -338.08904 1.2239454 2.4106101 1.4415139 -0.18028774 -338.08904 0 493700 -338.08904 -338.08904 0.47897316 0.87766605 0.65791923 -0.098665815 -338.08904 0 493800 -338.08904 -338.08904 -0.066196479 -0.079746963 -0.033489888 -0.085352586 -338.08904 0 493900 -338.08904 -338.08904 -0.010515109 0.04090622 -0.067382176 -0.0050693705 -338.08904 0 494000 -338.08904 -338.08904 -0.030345952 -0.0015336067 -0.074961448 -0.014542802 -338.08904 0 494100 -338.08904 -338.08904 0.014532623 0.010901085 0.016401844 0.016294939 -338.08904 0 494116 -338.08904 -338.08904 -0.028819606 -0.0058414028 -0.046137582 -0.034479834 -338.08904 0 Loop time of 27.6582 on 1 procs for 699 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 = -338.088297901 -338.089042941 -338.089042941 Force two-norm initial, final = 0.471528 7.14124e-05 Force max component initial, final = 0.404906 5.48761e-05 Final line search alpha, max atom move = 1 5.48761e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.3 | 25.3 | 25.3 | 0.0 | 91.47 Neigh | 0.63445 | 0.63445 | 0.63445 | 0.0 | 2.29 Comm | 0.49403 | 0.49403 | 0.49403 | 0.0 | 1.79 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 1.227 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 494116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494116 -338.05866 -338.05866 38.994059 -110.87411 18.076876 209.77941 -338.05866 0 494200 -338.05895 -338.05895 3.5067267 -0.27946193 6.2389406 4.5607014 -338.05895 0 494300 -338.05895 -338.05895 0.70961847 2.1886261 0.43353632 -0.49330702 -338.05895 0 494400 -338.05895 -338.05895 0.22229326 0.30276431 0.20461481 0.15950065 -338.05895 0 494500 -338.05895 -338.05895 0.074698179 -0.026224857 0.023916468 0.22640293 -338.05895 0 494600 -338.05895 -338.05895 -0.0095906037 -0.013263144 -0.0039102935 -0.011598374 -338.05895 0 494700 -338.05895 -338.05895 0.00072824491 0.004890925 0.0009953376 -0.0037015278 -338.05895 0 494800 -338.05895 -338.05895 4.2050815e-05 -0.00015269072 -4.7926363e-05 0.00032676953 -338.05895 0 494900 -338.05895 -338.05895 4.491759e-08 -1.0607844e-08 3.48267e-08 1.1053391e-07 -338.05895 0 495000 -338.05895 -338.05895 1.4116027e-09 -2.6271148e-09 6.8026394e-09 5.9283547e-11 -338.05895 0 495014 -338.05895 -338.05895 -1.9749443e-09 4.154573e-09 -1.4499077e-10 -9.934415e-09 -338.05895 0 Loop time of 34.8139 on 1 procs for 898 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 = -338.058663998 -338.05895163 -338.05895163 Force two-norm initial, final = 0.291814 1.68192e-11 Force max component initial, final = 0.249526 1.18162e-11 Final line search alpha, max atom move = 1 1.18162e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.321 | 32.321 | 32.321 | 0.0 | 92.84 Neigh | 0.17245 | 0.17245 | 0.17245 | 0.0 | 0.50 Comm | 0.88713 | 0.88713 | 0.88713 | 0.0 | 2.55 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.023474 | 0.023474 | 0.023474 | 0.0 | 0.07 Other | | 1.409 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495014 -338.04849 -338.04849 13.490328 -38.787417 6.5034978 72.754903 -338.04849 0 495100 -338.04853 -338.04853 0.76547813 -1.0455306 2.9489147 0.39305036 -338.04853 0 495200 -338.04853 -338.04853 0.066956002 -0.9839298 -0.26800921 1.452807 -338.04853 0 495300 -338.04853 -338.04853 0.81850432 0.28904787 0.86485447 1.3016106 -338.04853 0 495400 -338.04853 -338.04853 -0.097606182 -0.24505783 0.22823564 -0.27599636 -338.04853 0 495500 -338.04853 -338.04853 -0.028823485 -0.045468498 -0.0073348013 -0.033667156 -338.04853 0 495600 -338.04853 -338.04853 -0.0050029035 -0.0064700847 -0.0038204464 -0.0047181794 -338.04853 0 495700 -338.04853 -338.04853 -7.2582039e-05 -0.00010796386 -6.2385325e-05 -4.7396931e-05 -338.04853 0 495705 -338.04853 -338.04853 2.6638304e-05 6.7101479e-05 -4.7776068e-06 1.7591041e-05 -338.04853 0 Loop time of 26.7786 on 1 procs for 691 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 = -338.048485109 -338.048528066 -338.048528066 Force two-norm initial, final = 0.102118 1.02232e-07 Force max component initial, final = 0.0865457 7.98247e-08 Final line search alpha, max atom move = 1 7.98247e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.003 | 25.003 | 25.003 | 0.0 | 93.37 Neigh | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.50 Comm | 0.49984 | 0.49984 | 0.49984 | 0.0 | 1.87 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.01 Other | | 1.141 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 495705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495705 -338.05801 -338.05801 -13.596663 32.435297 -6.1004579 -67.124828 -338.05801 0 495800 -338.05805 -338.05805 -1.5500883 -0.029527092 -2.1108189 -2.5099189 -338.05805 0 495900 -338.05805 -338.05805 0.23087554 0.90208578 0.065002563 -0.27446174 -338.05805 0 496000 -338.05805 -338.05805 0.010862174 -0.0045330124 -0.1638532 0.20097273 -338.05805 0 496100 -338.05805 -338.05805 0.067001585 0.048960801 0.085662047 0.066381908 -338.05805 0 496200 -338.05805 -338.05805 0.0052671641 0.004252112 0.0054454024 0.0061039778 -338.05805 0 496300 -338.05805 -338.05805 -0.0045501557 -0.0072261711 -0.0036705217 -0.0027537743 -338.05805 0 496400 -338.05805 -338.05805 0.0020997392 0.0043974637 0.0021465991 -0.00024484524 -338.05805 0 496500 -338.05805 -338.05805 -1.1913543e-07 -3.1575932e-06 -3.4717271e-06 6.271914e-06 -338.05805 0 496508 -338.05805 -338.05805 -6.2994486e-06 -6.0322017e-06 -6.3198522e-06 -6.546292e-06 -338.05805 0 Loop time of 29.839 on 1 procs for 803 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 = -338.058008845 -338.058046214 -338.058046214 Force two-norm initial, final = 0.0925419 1.3151e-08 Force max component initial, final = 0.0798503 7.78743e-09 Final line search alpha, max atom move = 1 7.78743e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.303 | 27.303 | 27.303 | 0.0 | 91.50 Neigh | 0.25169 | 0.25169 | 0.25169 | 0.0 | 0.84 Comm | 0.6969 | 0.6969 | 0.6969 | 0.0 | 2.34 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 1.585 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496508 -338.08699 -338.08699 -39.050754 103.08186 -17.96101 -202.27311 -338.08699 0 496600 -338.08725 -338.08725 -1.4447735 -4.9790328 1.0035366 -0.35882427 -338.08725 0 496700 -338.08726 -338.08726 -0.27759496 0.20934107 -0.27283095 -0.76929499 -338.08726 0 496800 -338.08726 -338.08726 -0.073887374 0.071560979 -0.097763394 -0.19545971 -338.08726 0 496900 -338.08726 -338.08726 -0.017017064 -0.029499071 0.12158005 -0.14313217 -338.08726 0 497000 -338.08726 -338.08726 -0.00021528569 0.01572964 -0.0014277677 -0.014947729 -338.08726 0 497100 -338.08726 -338.08726 0.012507151 0.00052022859 0.013080625 0.023920599 -338.08726 0 497200 -338.08726 -338.08726 0.00016639844 0.0016918352 0.001625538 -0.0028181779 -338.08726 0 497300 -338.08726 -338.08726 -6.018431e-06 -1.7453954e-05 1.0523374e-05 -1.1124713e-05 -338.08726 0 497400 -338.08726 -338.08726 -4.9974484e-09 -5.5439363e-09 -6.2724654e-09 -3.1759435e-09 -338.08726 0 497418 -338.08726 -338.08726 1.7765393e-08 3.6315398e-08 1.5180564e-08 1.800217e-09 -338.08726 0 Loop time of 33.5795 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.086985851 -338.087256567 -338.087256567 Force two-norm initial, final = 0.279274 4.70634e-11 Force max component initial, final = 0.240614 4.31928e-11 Final line search alpha, max atom move = 1 4.31928e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.174 | 31.174 | 31.174 | 0.0 | 92.84 Neigh | 0.31413 | 0.31413 | 0.31413 | 0.0 | 0.94 Comm | 0.49752 | 0.49752 | 0.49752 | 0.0 | 1.48 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0022714 | 0.0022714 | 0.0022714 | 0.0 | 0.01 Other | | 1.591 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497418 -338.13458 -338.13458 -62.154079 168.60512 -28.520185 -326.54717 -338.13458 0 497500 -338.13526 -338.13526 -1.4455323 -4.6900924 7.5113143 -7.1578187 -338.13526 0 497600 -338.13529 -338.13529 1.5799249 -0.30051857 3.5064231 1.5338701 -338.13529 0 497700 -338.13529 -338.13529 -0.73572938 -1.3074756 0.37851233 -1.2782248 -338.13529 0 497800 -338.13529 -338.13529 -0.21873102 -0.33446133 0.004041324 -0.32577307 -338.13529 0 497900 -338.13529 -338.13529 -0.13455263 0.10855887 -0.3756604 -0.13655635 -338.13529 0 498000 -338.13529 -338.13529 -0.13023006 0.025554045 -0.23172952 -0.18451471 -338.13529 0 498056 -338.13529 -338.13529 -0.0044694085 0.061338471 -0.037963154 -0.036783542 -338.13529 0 Loop time of 24.4376 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.134580486 -338.135287452 -338.135287452 Force two-norm initial, final = 0.451932 0.000109436 Force max component initial, final = 0.388417 7.29434e-05 Final line search alpha, max atom move = 1 7.29434e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.682 | 21.682 | 21.682 | 0.0 | 88.72 Neigh | 1.1109 | 1.1109 | 1.1109 | 0.0 | 4.55 Comm | 0.43206 | 0.43206 | 0.43206 | 0.0 | 1.77 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.08 Modify | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 0.01 Other | | 1.19 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498056 -338.19932 -338.19932 -84.577106 226.56472 -38.849749 -441.44628 -338.19932 0 498100 -338.20053 -338.20053 -5.247408 2.7936471 -1.15443 -17.381441 -338.20053 0 498200 -338.20062 -338.20062 1.2545007 1.1667733 0.75643146 1.8402973 -338.20062 0 498300 -338.20062 -338.20062 0.47992593 -0.52147389 0.78308167 1.17817 -338.20062 0 498400 -338.20062 -338.20062 -1.1884598 -1.6827514 -0.6517543 -1.2308737 -338.20062 0 498500 -338.20062 -338.20062 -0.042562582 -0.061705144 -0.013930277 -0.052052327 -338.20062 0 498600 -338.20062 -338.20062 -0.069960928 -0.073050581 -0.10704481 -0.029787394 -338.20062 0 498691 -338.20062 -338.20062 0.0049489705 0.015373772 0.071121023 -0.071647883 -338.20062 0 Loop time of 23.9448 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.199319729 -338.20061834 -338.20061834 Force two-norm initial, final = 0.610042 0.000122664 Force max component initial, final = 0.525029 8.52215e-05 Final line search alpha, max atom move = 1 8.52215e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 90.10 Neigh | 0.82916 | 0.82916 | 0.82916 | 0.0 | 3.46 Comm | 0.45626 | 0.45626 | 0.45626 | 0.0 | 1.91 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.09 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 1.062 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 498691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498691 -338.27899 -338.27899 -99.993712 276.57794 -43.669153 -532.88993 -338.27899 0 498700 -338.28031 -338.28031 -140.49753 -91.726182 -234.06397 -95.702421 -338.28031 0 498800 -338.28093 -338.28093 1.7469551 1.280555 1.3647152 2.595595 -338.28093 0 498900 -338.28094 -338.28094 -0.89622441 -5.6449735 -0.20298531 3.1592855 -338.28094 0 499000 -338.28094 -338.28094 2.0488276 2.7230123 1.3289014 2.0945692 -338.28094 0 499100 -338.28094 -338.28094 0.1526535 0.47350149 0.3371178 -0.35265879 -338.28094 0 499200 -338.28094 -338.28094 0.1614614 0.091009619 0.37529094 0.018083639 -338.28094 0 499300 -338.28094 -338.28094 0.0024524683 -0.00060010381 0.00069643228 0.0072610765 -338.28094 0 499400 -338.28094 -338.28094 2.2617047e-06 -2.0301452e-05 -2.7409249e-05 5.4495815e-05 -338.28094 0 499500 -338.28094 -338.28094 -2.3878544e-10 -1.6796853e-08 1.8106741e-09 1.4269822e-08 -338.28094 0 499520 -338.28094 -338.28094 -1.0041244e-07 3.8143214e-08 -8.0417234e-08 -2.5896329e-07 -338.28094 0 Loop time of 30.7982 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 = -338.278994868 -338.280938452 -338.280938452 Force two-norm initial, final = 0.738061 3.35045e-10 Force max component initial, final = 0.633694 3.07987e-10 Final line search alpha, max atom move = 1 3.07987e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.199 | 28.199 | 28.199 | 0.0 | 91.56 Neigh | 0.62785 | 0.62785 | 0.62785 | 0.0 | 2.04 Comm | 0.43052 | 0.43052 | 0.43052 | 0.0 | 1.40 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.01 Other | | 1.538 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499520 -338.37042 -338.37042 -114.49361 307.62399 -47.80485 -603.29997 -338.37042 0 499600 -338.3729 -338.3729 -12.227621 -6.2176197 -8.9882167 -21.477027 -338.3729 0 499700 -338.37296 -338.37296 2.6525368 10.348385 -1.9810511 -0.40972365 -338.37296 0 499800 -338.37296 -338.37296 0.42071226 -0.54943833 1.3398872 0.47168792 -338.37296 0 499900 -338.37296 -338.37296 -0.7363409 -0.71776624 -0.85695381 -0.63430265 -338.37296 0 500000 -338.37296 -338.37296 -0.12739981 -0.030828658 -0.031327307 -0.32004347 -338.37296 0 500100 -338.37296 -338.37296 0.0054632902 0.042102865 -0.073461859 0.047748864 -338.37296 0 500200 -338.37296 -338.37296 -0.0055453478 -0.016613343 -0.023021226 0.022998526 -338.37296 0 500300 -338.37296 -338.37296 -0.00012865413 -0.00027461075 0.00016516524 -0.00027651688 -338.37296 0 Loop time of 29.7744 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.370416023 -338.372963572 -338.372963572 Force two-norm initial, final = 0.832675 4.40905e-06 Force max component initial, final = 0.717299 1.14719e-06 Final line search alpha, max atom move = 1 1.14719e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 89.36 Neigh | 1.1754 | 1.1754 | 1.1754 | 0.0 | 3.95 Comm | 0.66954 | 0.66954 | 0.66954 | 0.0 | 2.25 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 1.32 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 500300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500300 -338.46936 -338.46936 -123.85064 322.38816 -48.01238 -645.92769 -338.46936 0 500400 -338.47232 -338.47232 2.6072841 5.4156509 -6.8810911 9.2872925 -338.47232 0 500500 -338.47234 -338.47234 0.25297551 0.89739183 -0.21562637 0.077161076 -338.47234 0 500600 -338.47234 -338.47234 0.42074636 -0.89504502 1.1284615 1.0288225 -338.47234 0 500700 -338.47234 -338.47234 0.011809687 -0.066128305 -0.0017847265 0.10334209 -338.47234 0 500800 -338.47234 -338.47234 -0.0070006094 0.015533718 -0.027690669 -0.0088448771 -338.47234 0 500900 -338.47234 -338.47234 0.01194671 0.0061193491 0.0032681237 0.026452659 -338.47234 0 501000 -338.47234 -338.47234 -0.0012860112 0.00090157317 0.0013115161 -0.006071123 -338.47234 0 501100 -338.47234 -338.47234 0.00049260279 0.00056437113 0.0011516235 -0.00023818623 -338.47234 0 501128 -338.47234 -338.47234 0.00049171716 0.00087343606 0.00037557189 0.00022614352 -338.47234 0 Loop time of 30.8654 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.469363464 -338.472340576 -338.472340576 Force two-norm initial, final = 0.887641 1.52691e-06 Force max component initial, final = 0.767832 1.03775e-06 Final line search alpha, max atom move = 1 1.03775e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.966 | 27.966 | 27.966 | 0.0 | 90.61 Neigh | 0.85976 | 0.85976 | 0.85976 | 0.0 | 2.79 Comm | 0.78986 | 0.78986 | 0.78986 | 0.0 | 2.56 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0020592 | 0.0020592 | 0.0020592 | 0.0 | 0.01 Other | | 1.248 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 501128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501128 -338.57041 -338.57041 -122.81557 322.02512 -43.601637 -646.87021 -338.57041 0 501200 -338.57339 -338.57339 -8.903059 -6.459528 -5.0847465 -15.164903 -338.57339 0 501300 -338.57349 -338.57349 -0.33144613 2.4836752 -1.5984738 -1.8795398 -338.57349 0 501400 -338.57349 -338.57349 -0.33722324 -0.79530266 0.24911411 -0.46548117 -338.57349 0 501500 -338.57349 -338.57349 0.0099124651 0.023433829 -0.021373134 0.027676701 -338.57349 0 501600 -338.57349 -338.57349 -9.5785404e-05 0.0006236021 -0.00057414024 -0.00033681808 -338.57349 0 501658 -338.57349 -338.57349 8.1611398e-06 -2.9696448e-06 7.5036212e-06 1.9949443e-05 -338.57349 0 Loop time of 20.1468 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.570410787 -338.573490046 -338.573490046 Force two-norm initial, final = 0.888659 4.46019e-08 Force max component initial, final = 0.768782 2.37136e-08 Final line search alpha, max atom move = 1 2.37136e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.024 | 18.024 | 18.024 | 0.0 | 89.46 Neigh | 0.89529 | 0.89529 | 0.89529 | 0.0 | 4.44 Comm | 0.40335 | 0.40335 | 0.40335 | 0.0 | 2.00 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.01 Other | | 0.8225 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 501658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501658 -338.66701 -338.66701 -118.75719 291.89287 -36.079145 -612.08529 -338.66701 0 501700 -338.66958 -338.66958 10.983549 10.240009 17.579427 5.1312109 -338.66958 0 501800 -338.66981 -338.66981 17.133831 15.682903 23.263104 12.455487 -338.66981 0 501900 -338.66982 -338.66982 -0.014249201 1.1885978 -0.55490692 -0.6764385 -338.66982 0 502000 -338.66982 -338.66982 -0.29446975 -1.0708392 -1.3727576 1.5601876 -338.66982 0 502100 -338.66982 -338.66982 -0.14524952 -0.18563607 -0.15804963 -0.092062876 -338.66982 0 502200 -338.66982 -338.66982 0.017488357 -0.026335632 -0.0014027162 0.08020342 -338.66982 0 502272 -338.66982 -338.66982 -0.057646947 -0.064672752 -0.082270429 -0.025997658 -338.66982 0 Loop time of 23.8689 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.667008612 -338.669820224 -338.669820224 Force two-norm initial, final = 0.834193 0.000130513 Force max component initial, final = 0.727295 9.77479e-05 Final line search alpha, max atom move = 1 9.77479e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.763 | 20.763 | 20.763 | 0.0 | 86.99 Neigh | 1.4671 | 1.4671 | 1.4671 | 0.0 | 6.15 Comm | 0.53049 | 0.53049 | 0.53049 | 0.0 | 2.22 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 1.107 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 126 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 : 502272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502272 -338.75188 -338.75188 -102.1554 243.29475 -19.826668 -529.93427 -338.75188 0 502300 -338.75376 -338.75376 105.02615 71.691308 47.011038 196.37612 -338.75376 0 502400 -338.75404 -338.75404 1.9386961 4.4699391 3.9933792 -2.6472301 -338.75404 0 502500 -338.75404 -338.75404 -1.0002376 -2.6251655 -0.36588797 -0.0096594862 -338.75404 0 502600 -338.75404 -338.75404 0.64904877 1.1233599 0.37185316 0.45193323 -338.75404 0 502700 -338.75404 -338.75404 -0.078244566 0.022493635 -0.095395193 -0.16183214 -338.75404 0 502800 -338.75404 -338.75404 0.03135897 0.023767377 0.017540107 0.052769425 -338.75404 0 502900 -338.75404 -338.75404 -0.033148936 -0.012063184 -0.1292497 0.041866077 -338.75404 0 503000 -338.75404 -338.75404 0.0053229669 0.0053754629 0.0053127832 0.0052806546 -338.75404 0 503100 -338.75404 -338.75404 -1.0395768e-06 -3.6824406e-06 -2.5830564e-06 3.1467665e-06 -338.75404 0 503165 -338.75404 -338.75404 -6.5677977e-08 1.2475143e-07 -1.479501e-07 -1.7383526e-07 -338.75404 0 Loop time of 33.4291 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.751875137 -338.754039887 -338.754039887 Force two-norm initial, final = 0.717449 3.10567e-10 Force max component initial, final = 0.629563 2.06553e-10 Final line search alpha, max atom move = 1 2.06553e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 90.73 Neigh | 0.82511 | 0.82511 | 0.82511 | 0.0 | 2.47 Comm | 0.61465 | 0.61465 | 0.61465 | 0.0 | 1.84 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.07 Other | | 1.636 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 503165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503165 -338.81768 -338.81768 -77.201054 172.1087 1.2705078 -404.98237 -338.81768 0 503200 -338.81884 -338.81884 12.226567 63.383563 -69.300717 42.596855 -338.81884 0 503300 -338.81897 -338.81897 -5.2367856 1.6372367 -9.1077966 -8.239797 -338.81897 0 503400 -338.81897 -338.81897 1.4802023 2.1277633 -1.014121 3.3269645 -338.81897 0 503500 -338.81898 -338.81898 -0.17426915 -1.3516248 0.45679715 0.37202019 -338.81898 0 503600 -338.81898 -338.81898 0.10969333 0.12779382 0.19747961 0.0038065481 -338.81898 0 503700 -338.81898 -338.81898 0.059889266 0.15035853 0.034509313 -0.0052000494 -338.81898 0 503800 -338.81898 -338.81898 0.0029102847 0.00022023362 0.015558365 -0.0070477447 -338.81898 0 503900 -338.81898 -338.81898 -3.8547528e-06 -4.7033814e-05 -3.4647223e-05 7.0116778e-05 -338.81898 0 504000 -338.81898 -338.81898 -1.6370058e-07 -2.4854528e-07 -2.4194042e-07 -6.160274e-10 -338.81898 0 504100 -338.81898 -338.81898 4.1265926e-08 -1.5054914e-08 7.6162904e-08 6.2689789e-08 -338.81898 0 504151 -338.81898 -338.81898 -1.8010612e-08 -3.0264118e-08 -4.6039935e-08 2.2272218e-08 -338.81898 0 Loop time of 37.3052 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.817682203 -338.818977335 -338.818977335 Force two-norm initial, final = 0.542017 7.08391e-11 Force max component initial, final = 0.481044 5.46832e-11 Final line search alpha, max atom move = 1 5.46832e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.6 | 33.6 | 33.6 | 0.0 | 90.07 Neigh | 1.2629 | 1.2629 | 1.2629 | 0.0 | 3.39 Comm | 0.64235 | 0.64235 | 0.64235 | 0.0 | 1.72 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.01 Other | | 1.797 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504151 -338.85818 -338.85818 -47.786638 78.550972 26.508489 -248.41937 -338.85818 0 504200 -338.85862 -338.85862 -11.497064 -25.902163 -5.4411949 -3.1478339 -338.85862 0 504300 -338.85867 -338.85867 -0.46143966 -0.22654385 0.67312847 -1.8309036 -338.85867 0 504400 -338.85867 -338.85867 1.0382537 1.2758125 0.34346548 1.4954832 -338.85867 0 504500 -338.85867 -338.85867 0.61427025 1.4380351 -0.41295634 0.81773198 -338.85867 0 504600 -338.85867 -338.85867 0.041976798 0.094043314 0.080946951 -0.049059871 -338.85867 0 504700 -338.85867 -338.85867 0.026336558 0.032800465 0.019439755 0.026769456 -338.85867 0 504800 -338.85867 -338.85867 0.0019217233 -0.0036218957 -0.0014412043 0.01082827 -338.85867 0 504900 -338.85867 -338.85867 -0.0020148554 -0.0026337084 -0.0031034169 -0.00030744095 -338.85867 0 505000 -338.85867 -338.85867 0.00044119609 0.00039796891 0.00031091798 0.00061470137 -338.85867 0 505059 -338.85867 -338.85867 -1.0849572e-06 3.5945617e-05 -1.2143795e-05 -2.7056694e-05 -338.85867 0 Loop time of 33.9274 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.858175042 -338.858671167 -338.858671167 Force two-norm initial, final = 0.323565 9.39267e-08 Force max component initial, final = 0.295042 4.26848e-08 Final line search alpha, max atom move = 1 4.26848e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.748 | 30.748 | 30.748 | 0.0 | 90.63 Neigh | 0.78691 | 0.78691 | 0.78691 | 0.0 | 2.32 Comm | 0.63645 | 0.63645 | 0.63645 | 0.0 | 1.88 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.01 Other | | 1.753 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 505059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505059 -338.86948 -338.86948 -12.731106 -23.755521 52.506124 -66.943922 -338.86948 0 505100 -338.86953 -338.86953 -11.550007 -5.0513348 -9.5091412 -20.089545 -338.86953 0 505200 -338.86954 -338.86954 0.0059199126 1.6442087 -0.72973583 -0.89671312 -338.86954 0 505300 -338.86954 -338.86954 0.68201683 0.81031195 1.7480676 -0.5123291 -338.86954 0 505400 -338.86954 -338.86954 0.31577557 -0.067060796 0.40449537 0.60989213 -338.86954 0 505500 -338.86954 -338.86954 0.053103579 0.22784294 -0.1826772 0.114145 -338.86954 0 505600 -338.86954 -338.86954 0.069912675 0.082837359 -0.019555246 0.14645591 -338.86954 0 505700 -338.86954 -338.86954 0.029217569 0.0011594588 0.031861947 0.054631301 -338.86954 0 505800 -338.86954 -338.86954 -0.006436324 -0.0056151433 -0.0057530542 -0.0079407745 -338.86954 0 505900 -338.86954 -338.86954 5.3234375e-05 -7.8961395e-05 -0.00067612828 0.0009147928 -338.86954 0 506000 -338.86954 -338.86954 6.6024699e-06 6.4984948e-06 6.2728861e-06 7.0360289e-06 -338.86954 0 506066 -338.86954 -338.86954 1.3887967e-08 1.2016782e-08 1.6012465e-08 1.3634654e-08 -338.86954 0 Loop time of 37.1488 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.869482225 -338.869539081 -338.869539081 Force two-norm initial, final = 0.10914 4.47733e-11 Force max component initial, final = 0.0795022 1.90151e-11 Final line search alpha, max atom move = 1 1.90151e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.286 | 34.286 | 34.286 | 0.0 | 92.29 Neigh | 0.38112 | 0.38112 | 0.38112 | 0.0 | 1.03 Comm | 0.71682 | 0.71682 | 0.71682 | 0.0 | 1.93 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.00 Modify | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.06 Other | | 1.742 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 40 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 : 506066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506066 -338.85113 -338.85113 21.813931 -128.14926 77.058785 116.53227 -338.85113 0 506100 -338.85126 -338.85126 2.1181976 0.60833126 1.0282834 4.7179783 -338.85126 0 506200 -338.85127 -338.85127 0.042421258 0.57263875 1.0257143 -1.4710893 -338.85127 0 506300 -338.85127 -338.85127 -0.027044582 -0.85915229 0.68621753 0.091801011 -338.85127 0 506400 -338.85127 -338.85127 0.1295358 -0.3022732 -0.21322234 0.90410294 -338.85127 0 506500 -338.85127 -338.85127 -0.11901926 -0.13384221 0.04412945 -0.26734502 -338.85127 0 506600 -338.85127 -338.85127 -0.030965615 -0.074590163 -0.0083482167 -0.0099584655 -338.85127 0 506648 -338.85127 -338.85127 -0.0035546795 -0.00074285136 -0.011751125 0.0018299375 -338.85127 0 Loop time of 21.3889 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.851128278 -338.851266924 -338.851266924 Force two-norm initial, final = 0.229663 1.59064e-05 Force max component initial, final = 0.152186 1.39545e-05 Final line search alpha, max atom move = 1 1.39545e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 92.40 Neigh | 0.21333 | 0.21333 | 0.21333 | 0.0 | 1.00 Comm | 0.42171 | 0.42171 | 0.42171 | 0.0 | 1.97 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.10 Other | | 0.9683 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 506648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506648 -338.80624 -338.80624 55.077136 -220.06128 98.171811 287.12087 -338.80624 0 506700 -338.80689 -338.80689 4.5637322 6.7371271 3.102129 3.8519403 -338.80689 0 506800 -338.80691 -338.80691 -2.9435633 -1.4496999 -4.1253698 -3.2556203 -338.80691 0 506900 -338.80691 -338.80691 -1.4665271 -1.7586182 -1.7416128 -0.8993502 -338.80691 0 507000 -338.80691 -338.80691 -0.18272352 -0.61781272 0.98959995 -0.91995777 -338.80691 0 507100 -338.80691 -338.80691 0.060296996 0.17849402 0.2667372 -0.26434023 -338.80691 0 507200 -338.80691 -338.80691 -0.17620658 -0.06682101 -0.17291935 -0.28887939 -338.80691 0 507300 -338.80691 -338.80691 -0.062025624 -0.037021871 -0.065409046 -0.083645954 -338.80691 0 507400 -338.80691 -338.80691 0.040098068 0.039320431 0.026525665 0.054448106 -338.80691 0 507500 -338.80691 -338.80691 8.9828191e-05 0.00070501149 -0.0017773142 0.0013417873 -338.80691 0 507539 -338.80691 -338.80691 0.00028678943 -0.0005136091 0.0012746207 9.9356732e-05 -338.80691 0 Loop time of 32.6623 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.806241555 -338.806909416 -338.806909416 Force two-norm initial, final = 0.456816 2.73957e-06 Force max component initial, final = 0.340987 1.51368e-06 Final line search alpha, max atom move = 1 1.51368e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.35 | 30.35 | 30.35 | 0.0 | 92.92 Neigh | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.98 Comm | 0.3432 | 0.3432 | 0.3432 | 0.0 | 1.05 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.06 Other | | 1.628 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507539 -338.74068 -338.74068 80.807975 -291.91283 112.50953 421.82723 -338.74068 0 507600 -338.74201 -338.74201 5.676299 6.3836123 3.8098127 6.8354721 -338.74201 0 507700 -338.74206 -338.74206 -1.6511006 0.61479308 -4.2188298 -1.349265 -338.74206 0 507800 -338.74206 -338.74206 -0.35880516 -0.22861598 -0.37286014 -0.47493936 -338.74206 0 507900 -338.74206 -338.74206 -0.047984654 -0.062018011 -0.022001151 -0.059934801 -338.74206 0 508000 -338.74206 -338.74206 -4.5977418e-05 0.021428182 -0.0083413892 -0.013224725 -338.74206 0 508100 -338.74206 -338.74206 -0.0024392948 0.0054581966 0.00062307014 -0.013399151 -338.74206 0 508118 -338.74206 -338.74206 -0.0065032966 -0.0289595 -0.012885694 0.022335304 -338.74206 0 Loop time of 21.7615 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 = -338.740679856 -338.742055955 -338.742055955 Force two-norm initial, final = 0.64141 4.63607e-05 Force max component initial, final = 0.501006 3.44094e-05 Final line search alpha, max atom move = 1 3.44094e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 91.22 Neigh | 0.58574 | 0.58574 | 0.58574 | 0.0 | 2.69 Comm | 0.3701 | 0.3701 | 0.3701 | 0.0 | 1.70 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.01 Other | | 0.9522 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 508118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508118 -338.66178 -338.66178 100.52148 -337.18223 121.62917 517.11751 -338.66178 0 508200 -338.66373 -338.66373 -3.0239805 -3.5201846 -7.7719534 2.2201964 -338.66373 0 508300 -338.66376 -338.66376 -1.1727577 1.6334908 -1.9530622 -3.1987017 -338.66376 0 508400 -338.66376 -338.66376 0.99338073 2.7478841 -0.35553604 0.5877941 -338.66376 0 508500 -338.66376 -338.66376 0.09788414 0.16864007 0.20753511 -0.082522761 -338.66376 0 508600 -338.66376 -338.66376 0.23419977 0.22988599 0.30612191 0.1665914 -338.66376 0 508700 -338.66376 -338.66376 0.072823599 0.045749743 0.11732983 0.05539122 -338.66376 0 508800 -338.66376 -338.66376 0.022250229 0.050471023 0.022741019 -0.0064613544 -338.66376 0 508900 -338.66376 -338.66376 -0.0023588682 -0.06184329 -0.015559557 0.070326243 -338.66376 0 508957 -338.66376 -338.66376 -0.020822158 -0.0091152199 0.0047175269 -0.058068781 -338.66376 0 Loop time of 31.2586 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.661775399 -338.663760855 -338.663760855 Force two-norm initial, final = 0.769018 7.45122e-05 Force max component initial, final = 0.614256 6.89669e-05 Final line search alpha, max atom move = 1 6.89669e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.594 | 28.594 | 28.594 | 0.0 | 91.47 Neigh | 0.86973 | 0.86973 | 0.86973 | 0.0 | 2.78 Comm | 0.68112 | 0.68112 | 0.68112 | 0.0 | 2.18 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.01 Other | | 1.111 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508957 -338.60617 -338.60617 71.583786 -9.5528029 -145.8684 370.17256 -338.60617 0 509000 -338.60705 -338.60705 -26.104583 -40.152573 -47.650221 9.489044 -338.60705 0 509100 -338.60714 -338.60714 -6.3950838 -6.5090186 -8.4076545 -4.2685783 -338.60714 0 509200 -338.60714 -338.60714 -0.63120547 -1.9399269 -4.2100266 4.256337 -338.60714 0 509300 -338.60714 -338.60714 -0.72091158 -0.81965815 -0.17917927 -1.1638973 -338.60714 0 509400 -338.60714 -338.60714 0.0066130077 0.052544064 -0.055385905 0.022680864 -338.60714 0 509500 -338.60714 -338.60714 0.0039647974 0.022231119 0.017928868 -0.028265595 -338.60714 0 509600 -338.60714 -338.60714 -8.4701192e-08 -1.3855908e-08 -1.6266965e-07 -7.757802e-08 -338.60714 0 509700 -338.60714 -338.60714 7.2708495e-08 9.7923195e-08 -4.0243957e-10 1.2060473e-07 -338.60714 0 509800 -338.60714 -338.60714 1.3272265e-08 -8.3908123e-09 1.6784767e-08 3.142284e-08 -338.60714 0 509829 -338.60714 -338.60714 -1.9271216e-09 1.0464408e-09 -4.3362894e-09 -2.4915161e-09 -338.60714 0 Loop time of 32.7022 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.606166024 -338.607144363 -338.607144363 Force two-norm initial, final = 0.49018 8.2871e-12 Force max component initial, final = 0.439779 5.15283e-12 Final line search alpha, max atom move = 1 5.15283e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.588 | 29.588 | 29.588 | 0.0 | 90.48 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 3.24 Comm | 0.61003 | 0.61003 | 0.61003 | 0.0 | 1.87 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.01 Other | | 1.44 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 509829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509829 -338.51306 -338.51306 118.42968 -351.39762 92.787053 613.89959 -338.51306 0 509900 -338.51568 -338.51568 2.7127518 11.583017 -9.44056 5.9957989 -338.51568 0 510000 -338.51571 -338.51571 -0.63674371 -0.31899545 -0.79515569 -0.79607998 -338.51571 0 510100 -338.51571 -338.51571 0.36860085 0.29457112 0.29908706 0.51214437 -338.51571 0 510200 -338.51571 -338.51571 0.035993136 -0.048743181 0.11606657 0.040656017 -338.51571 0 510300 -338.51571 -338.51571 -0.006072907 0.00023681286 0.01263093 -0.031086464 -338.51571 0 510400 -338.51571 -338.51571 0.0034108716 0.0042450499 0.0038600915 0.0021274733 -338.51571 0 510500 -338.51571 -338.51571 -0.0048986628 -0.0074452841 -0.0043897872 -0.0028609171 -338.51571 0 510600 -338.51571 -338.51571 9.8349452e-05 9.7354186e-05 0.00010210137 9.5592798e-05 -338.51571 0 510683 -338.51571 -338.51571 2.5893728e-08 -1.882258e-08 1.0245138e-08 8.6258625e-08 -338.51571 0 Loop time of 31.4408 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.513060967 -338.515710692 -338.515710692 Force two-norm initial, final = 0.873992 1.13198e-10 Force max component initial, final = 0.729415 1.02472e-10 Final line search alpha, max atom move = 1 1.02472e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.066 | 29.066 | 29.066 | 0.0 | 92.45 Neigh | 0.44533 | 0.44533 | 0.44533 | 0.0 | 1.42 Comm | 0.51669 | 0.51669 | 0.51669 | 0.0 | 1.64 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.055094 | 0.055094 | 0.055094 | 0.0 | 0.18 Other | | 1.357 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 510683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510683 -338.42396 -338.42396 117.8765 -343.79485 89.869046 607.5553 -338.42396 0 510700 -338.42613 -338.42613 -21.152684 -18.447452 -15.783535 -29.227066 -338.42613 0 510800 -338.42647 -338.42647 -8.717199 -29.365118 -15.930143 19.143664 -338.42647 0 510900 -338.42648 -338.42648 0.55871137 0.3126351 1.2929147 0.070584333 -338.42648 0 511000 -338.42648 -338.42648 -1.763428 -1.0561599 -1.7267626 -2.5073614 -338.42648 0 511100 -338.42648 -338.42648 -5.8277819e-05 0.17703377 -0.27339086 0.096182258 -338.42648 0 511200 -338.42648 -338.42648 -0.0041465404 0.042347511 -0.05423792 -0.00054921218 -338.42648 0 511300 -338.42648 -338.42648 0.013542365 0.029843209 0.0072854011 0.0034984837 -338.42648 0 511393 -338.42648 -338.42648 0.0024185453 0.0019034726 0.0029419097 0.0024102535 -338.42648 0 Loop time of 26.6679 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.423963331 -338.426480614 -338.426480614 Force two-norm initial, final = 0.861971 7.46948e-06 Force max component initial, final = 0.722007 3.49629e-06 Final line search alpha, max atom move = 1 3.49629e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.77 | 23.77 | 23.77 | 0.0 | 89.13 Neigh | 0.9188 | 0.9188 | 0.9188 | 0.0 | 3.45 Comm | 0.61923 | 0.61923 | 0.61923 | 0.0 | 2.32 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.08 Other | | 1.337 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 511393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511393 -338.34277 -338.34277 106.4918 -317.98825 81.153177 556.31047 -338.34277 0 511400 -338.34419 -338.34419 -132.09507 -263.51955 -72.612551 -60.153099 -338.34419 0 511500 -338.34484 -338.34484 -0.14842619 -2.6508208 3.6752235 -1.4696813 -338.34484 0 511600 -338.34486 -338.34486 0.51151387 0.81470947 0.92298957 -0.20315743 -338.34486 0 511700 -338.34486 -338.34486 0.037277155 -0.35338686 -0.43318357 0.8984019 -338.34486 0 511800 -338.34486 -338.34486 -0.17289897 0.38229404 -0.30051595 -0.60047499 -338.34486 0 511900 -338.34486 -338.34486 0.0026122441 0.020498552 0.0026661251 -0.015327944 -338.34486 0 512000 -338.34486 -338.34486 -0.0034574476 -0.010818027 -0.0020525209 0.0024982049 -338.34486 0 512100 -338.34486 -338.34486 -0.00017136814 0.002261891 -0.0037662683 0.00099027288 -338.34486 0 512200 -338.34486 -338.34486 1.7042161e-07 -6.2729069e-07 -4.4119845e-07 1.579754e-06 -338.34486 0 512244 -338.34486 -338.34486 -2.6599674e-09 -2.685424e-08 -6.627026e-08 8.5144597e-08 -338.34486 0 Loop time of 33.2827 on 1 procs for 851 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 = -338.342770475 -338.344858406 -338.344858406 Force two-norm initial, final = 0.791001 7.50466e-10 Force max component initial, final = 0.661231 1.74271e-10 Final line search alpha, max atom move = 1 1.74271e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.093 | 30.093 | 30.093 | 0.0 | 90.42 Neigh | 0.79965 | 0.79965 | 0.79965 | 0.0 | 2.40 Comm | 0.61949 | 0.61949 | 0.61949 | 0.0 | 1.86 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.01 Other | | 1.768 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 512244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512244 -338.27355 -338.27355 91.653317 -271.27502 67.508714 478.72625 -338.27355 0 512300 -338.275 -338.275 21.579688 45.749036 -6.3541218 25.344149 -338.275 0 512400 -338.27507 -338.27507 -3.8530311 6.8996843 -11.164256 -7.2945219 -338.27507 0 512500 -338.27507 -338.27507 -0.1326473 -0.025863266 -0.092640157 -0.27943846 -338.27507 0 512600 -338.27507 -338.27507 -0.0082547439 -0.17568577 -0.14334094 0.29426248 -338.27507 0 512700 -338.27507 -338.27507 -0.0061940463 0.003561408 0.020893705 -0.043037252 -338.27507 0 512724 -338.27507 -338.27507 0.015496339 0.027859526 0.030398746 -0.011769256 -338.27507 0 Loop time of 19.3706 on 1 procs for 480 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 = -338.273545283 -338.275068671 -338.275068671 Force two-norm initial, final = 0.678848 6.28786e-05 Force max component initial, final = 0.569111 3.614e-05 Final line search alpha, max atom move = 1 3.614e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.014 | 17.014 | 17.014 | 0.0 | 87.84 Neigh | 0.89584 | 0.89584 | 0.89584 | 0.0 | 4.62 Comm | 0.51829 | 0.51829 | 0.51829 | 0.0 | 2.68 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.01 Other | | 0.9406 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512724 -338.21933 -338.21933 69.965157 -215.73868 51.465016 374.16914 -338.21933 0 512800 -338.22024 -338.22024 1.3391376 -0.92252037 1.9021247 3.0378084 -338.22024 0 512900 -338.22026 -338.22026 0.71553237 1.6424663 1.0763032 -0.57217238 -338.22026 0 513000 -338.22026 -338.22026 -0.59255936 -0.92491471 -1.5632844 0.71052104 -338.22026 0 513100 -338.22026 -338.22026 -0.077669229 -0.51540237 -0.62456889 0.90696357 -338.22026 0 513200 -338.22026 -338.22026 0.011370391 -0.070613769 0.048629897 0.056095044 -338.22026 0 513300 -338.22026 -338.22026 0.031883159 0.074484262 0.0064616415 0.014703573 -338.22026 0 513400 -338.22026 -338.22026 -0.0036295622 0.0053542056 -0.0099670935 -0.0062757988 -338.22026 0 513500 -338.22026 -338.22026 0.00055257472 -0.00020337718 0.0094131521 -0.0075520507 -338.22026 0 513535 -338.22026 -338.22026 0.00049404315 0.00096840457 0.00052132102 -7.5961489e-06 -338.22026 0 Loop time of 30.7838 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 = -338.21932818 -338.220263128 -338.220263128 Force two-norm initial, final = 0.532688 2.10506e-06 Force max component initial, final = 0.444881 1.15173e-06 Final line search alpha, max atom move = 1 1.15173e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.974 | 27.974 | 27.974 | 0.0 | 90.87 Neigh | 0.74739 | 0.74739 | 0.74739 | 0.0 | 2.43 Comm | 0.5449 | 0.5449 | 0.5449 | 0.0 | 1.77 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.07 Other | | 1.495 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 513535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513535 -338.18217 -338.18217 48.228315 -148.19801 35.325789 257.55717 -338.18217 0 513600 -338.1826 -338.1826 -4.42689 1.5610081 -3.7055986 -11.13608 -338.1826 0 513700 -338.18261 -338.18261 0.93390111 -0.061251694 -0.25400778 3.1169628 -338.18261 0 513800 -338.18262 -338.18262 -0.36357476 -0.6805183 -0.14419425 -0.26601174 -338.18262 0 513900 -338.18262 -338.18262 0.37379337 0.5266408 0.65541008 -0.060670769 -338.18262 0 514000 -338.18262 -338.18262 0.06479337 -0.12536712 -0.0042688243 0.32401605 -338.18262 0 514100 -338.18262 -338.18262 0.078265832 0.041249586 -0.0059212655 0.19946917 -338.18262 0 514200 -338.18262 -338.18262 -0.026626029 0.00025813997 -7.7213064e-05 -0.080059013 -338.18262 0 514300 -338.18262 -338.18262 0.020819599 0.019654148 0.0062627001 0.036541949 -338.18262 0 514326 -338.18262 -338.18262 0.0033258644 -0.00061917357 0.01046024 0.00013652725 -338.18262 0 Loop time of 29.3869 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.182172279 -338.182615288 -338.182615288 Force two-norm initial, final = 0.366534 1.44739e-05 Force max component initial, final = 0.306267 1.24389e-05 Final line search alpha, max atom move = 1 1.24389e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.93 | 26.93 | 26.93 | 0.0 | 91.64 Neigh | 0.57082 | 0.57082 | 0.57082 | 0.0 | 1.94 Comm | 0.43003 | 0.43003 | 0.43003 | 0.0 | 1.46 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 1.454 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 514326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514326 -338.16336 -338.16336 23.754836 -76.839878 17.626622 130.47776 -338.16336 0 514400 -338.16347 -338.16347 -0.1583902 2.4367015 -2.6408185 -0.27105356 -338.16347 0 514500 -338.16348 -338.16348 0.52444254 -0.63271883 1.1534453 1.0526011 -338.16348 0 514600 -338.16348 -338.16348 -0.42699944 -0.43553175 -1.2327369 0.38727033 -338.16348 0 514700 -338.16348 -338.16348 0.099971877 0.084558695 0.10351416 0.11184277 -338.16348 0 514748 -338.16348 -338.16348 0.032529514 -0.0072083601 0.051882751 0.05291415 -338.16348 0 Loop time of 15.6867 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.163355998 -338.163476638 -338.163476638 Force two-norm initial, final = 0.186954 0.000105338 Force max component initial, final = 0.155167 6.29248e-05 Final line search alpha, max atom move = 1 6.29248e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.34 | 14.34 | 14.34 | 0.0 | 91.42 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 1.85 Comm | 0.32004 | 0.32004 | 0.32004 | 0.0 | 2.04 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.7352 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 514748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514748 -338.16351 -338.16351 -0.44436927 -0.54670634 0.016908839 -0.80331032 -338.16351 0 514800 -338.16352 -338.16352 -0.19028785 -0.30253782 0.062731984 -0.33105772 -338.16352 0 514900 -338.16352 -338.16352 0.6509703 1.3063622 0.62287091 0.023677739 -338.16352 0 515000 -338.16352 -338.16352 -0.069584087 0.059006796 -0.16317012 -0.10458894 -338.16352 0 515100 -338.16352 -338.16352 -0.0061423451 0.020918691 -0.025760405 -0.013585322 -338.16352 0 515200 -338.16352 -338.16352 -0.0056889986 0.0085450104 -0.018597561 -0.007014445 -338.16352 0 515300 -338.16352 -338.16352 -0.00053476592 0.00023161343 -0.00062398186 -0.0012119293 -338.16352 0 515393 -338.16352 -338.16352 -0.00038453405 -0.0015374963 -0.00035553308 0.00073942726 -338.16352 0 Loop time of 23.5606 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.163512253 -338.16352077 -338.16352077 Force two-norm initial, final = 0.01243 2.12079e-06 Force max component initial, final = 0.00442869 1.8285e-06 Final line search alpha, max atom move = 1 1.8285e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 92.54 Neigh | 0.048292 | 0.048292 | 0.048292 | 0.0 | 0.20 Comm | 0.4679 | 0.4679 | 0.4679 | 0.0 | 1.99 Output | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.07 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.09 Other | | 1.203 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 515393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515393 -338.18263 -338.18263 -24.88177 72.448728 -16.817832 -130.27621 -338.18263 0 515400 -338.18271 -338.18271 4.4208154 -1.4120593 10.091859 4.5826464 -338.18271 0 515500 -338.18275 -338.18275 0.49777997 0.91764458 -0.051027548 0.62672287 -338.18275 0 515600 -338.18275 -338.18275 -0.34700797 0.98927681 -1.494665 -0.5356357 -338.18275 0 515700 -338.18275 -338.18275 -0.12720535 -0.12224333 0.26313372 -0.52250645 -338.18275 0 515800 -338.18275 -338.18275 -0.0059124627 -0.037861765 0.028304451 -0.0081800736 -338.18275 0 515900 -338.18275 -338.18275 0.00067688922 -3.6178587e-05 -0.012176776 0.014243622 -338.18275 0 516000 -338.18275 -338.18275 0.0027949183 0.001417966 0.0036526523 0.0033141365 -338.18275 0 516100 -338.18275 -338.18275 -0.00016617554 -0.00014181882 -0.00019386258 -0.00016284522 -338.18275 0 516200 -338.18275 -338.18275 -5.3747321e-08 5.4520922e-09 -1.4006046e-07 -2.6633598e-08 -338.18275 0 516299 -338.18275 -338.18275 -3.2932611e-09 4.2837713e-09 -6.8536578e-09 -7.3098967e-09 -338.18275 0 Loop time of 33.2935 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.182627097 -338.182747799 -338.182747799 Force two-norm initial, final = 0.184103 1.36476e-11 Force max component initial, final = 0.154933 8.69365e-12 Final line search alpha, max atom move = 1 8.69365e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.783 | 30.783 | 30.783 | 0.0 | 92.46 Neigh | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.83 Comm | 0.69141 | 0.69141 | 0.69141 | 0.0 | 2.08 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.12 Other | | 1.505 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516299 -338.22004 -338.22004 -47.613444 143.8922 -34.046906 -252.68563 -338.22004 0 516300 -338.22008 -338.22008 33.634915 49.251647 6.9562516 44.696846 -338.22008 0 516400 -338.22047 -338.22047 5.9240468 5.6813534 -0.061807023 12.152594 -338.22047 0 516500 -338.22047 -338.22047 0.14020267 0.23978145 -0.1565667 0.33739324 -338.22047 0 516600 -338.22047 -338.22047 0.20874343 0.027423538 -0.018116706 0.61692347 -338.22047 0 516700 -338.22047 -338.22047 0.058113935 0.14104275 0.019936046 0.01336301 -338.22047 0 516800 -338.22047 -338.22047 0.028354105 0.022197385 -0.013790118 0.076655047 -338.22047 0 516900 -338.22047 -338.22047 0.0013253963 0.023608275 0.014224235 -0.033856321 -338.22047 0 516950 -338.22047 -338.22047 -0.037045825 -0.024889527 -0.041069283 -0.045178664 -338.22047 0 Loop time of 24.379 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 = -338.220036052 -338.220474616 -338.220474616 Force two-norm initial, final = 0.35868 8.54298e-05 Force max component initial, final = 0.300498 5.37301e-05 Final line search alpha, max atom move = 1 5.37301e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.28 | 22.28 | 22.28 | 0.0 | 91.39 Neigh | 0.62023 | 0.62023 | 0.62023 | 0.0 | 2.54 Comm | 0.46793 | 0.46793 | 0.46793 | 0.0 | 1.92 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 1.009 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 516950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516950 -338.27444 -338.27444 -69.381817 207.98564 -50.767251 -365.36384 -338.27444 0 517000 -338.27532 -338.27532 9.9647121 8.7670538 9.4364077 11.690675 -338.27532 0 517100 -338.27535 -338.27535 1.0108346 -0.86312156 3.6942166 0.20140862 -338.27535 0 517200 -338.27535 -338.27535 0.39942457 0.9345228 -0.68832613 0.95207705 -338.27535 0 517300 -338.27535 -338.27535 0.34120308 0.26633642 1.1587638 -0.40149094 -338.27535 0 517400 -338.27535 -338.27535 -0.01178137 0.0023144026 0.11267318 -0.15033169 -338.27535 0 517500 -338.27535 -338.27535 -0.017675681 -0.036719765 -0.011559533 -0.0047477443 -338.27535 0 517600 -338.27535 -338.27535 0.038210273 -0.042929271 0.10690354 0.050656548 -338.27535 0 517700 -338.27535 -338.27535 -9.369917e-05 0.008265854 -0.0076552228 -0.00089172871 -338.27535 0 517800 -338.27535 -338.27535 1.5574789e-08 2.4799233e-07 -2.0867614e-07 7.408176e-09 -338.27535 0 517856 -338.27535 -338.27535 1.0812703e-07 3.8651362e-08 1.4332434e-07 1.424054e-07 -338.27535 0 Loop time of 33.9031 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.274437351 -338.27535474 -338.27535474 Force two-norm initial, final = 0.51856 2.95844e-10 Force max component initial, final = 0.43446 1.70422e-10 Final line search alpha, max atom move = 1 1.70422e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.021 | 31.021 | 31.021 | 0.0 | 91.50 Neigh | 0.68581 | 0.68581 | 0.68581 | 0.0 | 2.02 Comm | 0.64381 | 0.64381 | 0.64381 | 0.0 | 1.90 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.01 Other | | 1.55 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517856 -338.34373 -338.34373 -88.396013 262.35847 -65.54593 -462.00058 -338.34373 0 517900 -338.34514 -338.34514 12.740361 0.86931472 -24.569573 61.921342 -338.34514 0 518000 -338.34521 -338.34521 1.9081514 1.1943193 8.4148191 -3.8846843 -338.34521 0 518100 -338.34521 -338.34521 1.8330692 2.172614 0.24408662 3.0825069 -338.34521 0 518200 -338.34521 -338.34521 0.097776075 -0.33034916 -0.12225484 0.74593222 -338.34521 0 518300 -338.34521 -338.34521 -0.030198405 -0.050982852 -0.027662255 -0.011950108 -338.34521 0 518371 -338.34521 -338.34521 0.0083487958 0.0029088499 0.044680865 -0.022543327 -338.34521 0 Loop time of 19.5499 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.343732436 -338.345213289 -338.345213289 Force two-norm initial, final = 0.655418 6.10716e-05 Force max component initial, final = 0.549307 5.31218e-05 Final line search alpha, max atom move = 1 5.31218e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.747 | 17.747 | 17.747 | 0.0 | 90.78 Neigh | 0.58129 | 0.58129 | 0.58129 | 0.0 | 2.97 Comm | 0.42076 | 0.42076 | 0.42076 | 0.0 | 2.15 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.11 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.7788 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518371 -338.42488 -338.42488 -101.11566 305.14868 -75.684503 -532.81116 -338.42488 0 518400 -338.4267 -338.4267 -37.610989 -42.735291 13.310464 -83.408139 -338.4267 0 518500 -338.4269 -338.4269 1.4257564 12.428696 -3.1312753 -5.020151 -338.4269 0 518600 -338.4269 -338.4269 0.4071953 0.91411306 0.30834178 -0.00086894809 -338.4269 0 518700 -338.4269 -338.4269 -0.37977355 -0.35649815 -0.077506647 -0.70531584 -338.4269 0 518800 -338.4269 -338.4269 0.002488672 -0.034492436 0.010752747 0.031205705 -338.4269 0 518900 -338.4269 -338.4269 0.068574451 0.0069839613 0.11069217 0.08804722 -338.4269 0 519000 -338.4269 -338.4269 0.038167457 0.038090503 0.0089121101 0.067499759 -338.4269 0 519100 -338.4269 -338.4269 9.6791216e-05 -4.3604502e-06 0.00016838166 0.00012635244 -338.4269 0 519200 -338.4269 -338.4269 -0.00041207034 -8.3643259e-05 -0.00089228375 -0.000260284 -338.4269 0 519300 -338.4269 -338.4269 -0.00029803626 -0.00046185937 -0.00031598033 -0.00011626909 -338.4269 0 519400 -338.4269 -338.4269 -0.00019349372 -0.0002055316 -0.00055551591 0.00018056634 -338.4269 0 519500 -338.4269 -338.4269 5.9078295e-08 1.4045825e-06 1.2730026e-06 -2.5003502e-06 -338.4269 0 519600 -338.4269 -338.4269 1.7390429e-09 2.6777108e-09 1.7466511e-09 7.9276678e-10 -338.4269 0 519637 -338.4269 -338.4269 -5.1937813e-10 -2.1760498e-09 -5.0370316e-10 1.1216185e-09 -338.4269 0 Loop time of 47.0749 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.424883038 -338.426901084 -338.426901084 Force two-norm initial, final = 0.757537 6.20526e-12 Force max component initial, final = 0.633404 2.58579e-12 Final line search alpha, max atom move = 1 2.58579e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.31 | 43.31 | 43.31 | 0.0 | 92.00 Neigh | 0.75466 | 0.75466 | 0.75466 | 0.0 | 1.60 Comm | 0.72846 | 0.72846 | 0.72846 | 0.0 | 1.55 Output | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.05 Modify | 0.01948 | 0.01948 | 0.01948 | 0.0 | 0.04 Other | | 2.241 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519637 -338.51377 -338.51377 -112.3659 326.86175 -84.35913 -579.60031 -338.51377 0 519700 -338.51612 -338.51612 5.3709042 18.714053 -4.5194877 1.918147 -338.51612 0 519800 -338.51619 -338.51619 1.2026228 4.9996537 6.7077802 -8.0995654 -338.51619 0 519900 -338.51619 -338.51619 0.57195415 -1.0396939 0.84496549 1.9105909 -338.51619 0 520000 -338.51619 -338.51619 -0.033187647 -0.013683867 0.056273623 -0.1421527 -338.51619 0 520100 -338.51619 -338.51619 -0.22483028 0.23588554 0.099860899 -1.0102373 -338.51619 0 520200 -338.51619 -338.51619 -0.055199296 -0.049360904 0.066999887 -0.18323687 -338.51619 0 520300 -338.51619 -338.51619 -0.01743508 -0.013806611 -0.0093269865 -0.029171643 -338.51619 0 520400 -338.51619 -338.51619 -0.0029217149 -0.010960125 0.015946662 -0.013751681 -338.51619 0 520455 -338.51619 -338.51619 -0.0066439279 -0.0085353922 0.0024460683 -0.01384246 -338.51619 0 Loop time of 31.2012 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.513767625 -338.516189814 -338.516189814 Force two-norm initial, final = 0.821336 1.9662e-05 Force max component initial, final = 0.68891 1.64556e-05 Final line search alpha, max atom move = 1 1.64556e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.116 | 28.116 | 28.116 | 0.0 | 90.11 Neigh | 1.2051 | 1.2051 | 1.2051 | 0.0 | 3.86 Comm | 0.69689 | 0.69689 | 0.69689 | 0.0 | 2.23 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.01 Other | | 1.181 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 520455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520455 -338.6051 -338.6051 -111.09859 335.90115 -85.493511 -583.70342 -338.6051 0 520500 -338.60748 -338.60748 0.99935592 4.9345542 8.7867012 -10.723188 -338.60748 0 520600 -338.60762 -338.60762 -1.3718937 -2.1185261 1.0163028 -3.0134577 -338.60762 0 520700 -338.60764 -338.60764 -1.5623973 -0.069673839 -0.18933564 -4.4281824 -338.60764 0 520800 -338.60764 -338.60764 -0.15577153 -0.56804866 -0.46905418 0.56978826 -338.60764 0 520900 -338.60764 -338.60764 0.11930264 -0.053847083 0.74764751 -0.3358925 -338.60764 0 521000 -338.60764 -338.60764 -0.0050530698 -0.098324525 0.013926114 0.069239202 -338.60764 0 521100 -338.60764 -338.60764 0.0025624641 0.030022071 -0.022164187 -0.00017049155 -338.60764 0 521129 -338.60764 -338.60764 3.050198e-05 -2.4236348e-06 0.00017297031 -7.9040736e-05 -338.60764 0 Loop time of 25.9345 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.605098912 -338.607639388 -338.607639388 Force two-norm initial, final = 0.831508 7.17836e-06 Force max component initial, final = 0.693659 1.53145e-06 Final line search alpha, max atom move = 0.5 7.65727e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 89.73 Neigh | 1.0703 | 1.0703 | 1.0703 | 0.0 | 4.13 Comm | 0.45158 | 0.45158 | 0.45158 | 0.0 | 1.74 Output | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.08 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.01 Other | | 1.119 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 521129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521129 -338.69242 -338.69242 -105.78572 318.27879 -83.146931 -552.48901 -338.69242 0 521200 -338.69466 -338.69466 -1.780765 28.635112 -5.6357672 -28.341639 -338.69466 0 521300 -338.69475 -338.69475 2.4917962 5.0363726 -3.340761 5.7797769 -338.69475 0 521400 -338.69475 -338.69475 0.66681364 3.0939393 -2.0678676 0.97436922 -338.69475 0 521500 -338.69475 -338.69475 0.13387761 0.12671473 0.119611 0.1553071 -338.69475 0 521600 -338.69475 -338.69475 0.10425329 0.086472441 0.22496149 0.001325932 -338.69475 0 521700 -338.69475 -338.69475 -0.06806393 -0.11189872 -0.00097482681 -0.091318241 -338.69475 0 521800 -338.69475 -338.69475 0.021679824 0.011478903 0.030510456 0.023050112 -338.69475 0 521900 -338.69475 -338.69475 0.015785282 0.013928753 0.010237914 0.023189179 -338.69475 0 522000 -338.69475 -338.69475 0.0071025709 0.003227238 0.0048597664 0.013220708 -338.69475 0 522100 -338.69475 -338.69475 0.0011323111 0.0061542529 0.00016433009 -0.0029216497 -338.69475 0 522200 -338.69475 -338.69475 -9.6907237e-05 -0.0032278017 4.3865332e-05 0.0028932147 -338.69475 0 522300 -338.69475 -338.69475 9.6769429e-08 -1.5424632e-08 1.9489653e-07 1.1083639e-07 -338.69475 0 522400 -338.69475 -338.69475 1.4498099e-08 2.2284025e-08 3.0712405e-08 -9.5021337e-09 -338.69475 0 522427 -338.69475 -338.69475 4.473885e-09 1.7705664e-09 1.1909573e-09 1.0460131e-08 -338.69475 0 Loop time of 48.7441 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.692418918 -338.69475109 -338.69475109 Force two-norm initial, final = 0.787674 1.31782e-11 Force max component initial, final = 0.656447 1.24303e-11 Final line search alpha, max atom move = 1 1.24303e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.228 | 44.228 | 44.228 | 0.0 | 90.74 Neigh | 1.1726 | 1.1726 | 1.1726 | 0.0 | 2.41 Comm | 1.3556 | 1.3556 | 1.3556 | 0.0 | 2.78 Output | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.04 Modify | 0.019509 | 0.019509 | 0.019509 | 0.0 | 0.04 Other | | 1.947 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522427 -338.76854 -338.76854 -91.494994 275.94611 -75.122954 -475.30813 -338.76854 0 522500 -338.77025 -338.77025 -11.165708 -4.9253099 0.58673049 -29.158544 -338.77025 0 522600 -338.77031 -338.77031 0.66297402 1.177577 0.79530589 0.016039133 -338.77031 0 522700 -338.77031 -338.77031 0.78418526 0.45617208 0.72201812 1.1743656 -338.77031 0 522800 -338.77031 -338.77031 0.38757428 0.055812149 0.67408084 0.43282986 -338.77031 0 522900 -338.77031 -338.77031 0.011468414 0.089230612 0.011677747 -0.066503117 -338.77031 0 523000 -338.77031 -338.77031 0.21033015 0.13288177 0.1173605 0.38074816 -338.77031 0 523100 -338.77031 -338.77031 0.0025193864 0.025080312 0.021940669 -0.039462821 -338.77031 0 523200 -338.77031 -338.77031 -0.0044489156 -0.014028588 0.0004973401 0.0001845012 -338.77031 0 523214 -338.77031 -338.77031 -0.00060730606 0.016726873 -0.008174244 -0.010374547 -338.77031 0 Loop time of 29.9967 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.768540187 -338.770311672 -338.770311672 Force two-norm initial, final = 0.679705 2.64508e-05 Force max component initial, final = 0.56464 1.98622e-05 Final line search alpha, max atom move = 1 1.98622e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.983 | 26.983 | 26.983 | 0.0 | 89.95 Neigh | 1.1337 | 1.1337 | 1.1337 | 0.0 | 3.78 Comm | 0.49876 | 0.49876 | 0.49876 | 0.0 | 1.66 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022423 | 0.022423 | 0.022423 | 0.0 | 0.07 Other | | 1.359 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 523214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523214 -338.82607 -338.82607 -65.848109 215.57721 -59.197149 -353.92439 -338.82607 0 523300 -338.82707 -338.82707 0.34926111 0.22936061 -5.5276515 6.3460743 -338.82707 0 523400 -338.82708 -338.82708 -0.72405194 -2.6397964 -0.23500903 0.70264958 -338.82708 0 523500 -338.82708 -338.82708 -0.15217075 0.21709349 0.48884304 -1.1624488 -338.82708 0 523600 -338.82708 -338.82708 0.010745833 -0.0047367296 0.074156242 -0.037182015 -338.82708 0 523700 -338.82708 -338.82708 -0.012686242 0.030807658 0.038147622 -0.10701401 -338.82708 0 523800 -338.82708 -338.82708 -0.031072111 -0.056527025 -0.01482409 -0.021865219 -338.82708 0 523900 -338.82708 -338.82708 -0.011344692 -0.028381511 -0.0033107137 -0.0023418501 -338.82708 0 523932 -338.82708 -338.82708 0.00023408509 0.0055956635 -0.004819997 -7.3411233e-05 -338.82708 0 Loop time of 27.1459 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.82606738 -338.827084036 -338.827084036 Force two-norm initial, final = 0.512954 9.04496e-06 Force max component initial, final = 0.420384 6.64423e-06 Final line search alpha, max atom move = 1 6.64423e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.951 | 24.951 | 24.951 | 0.0 | 91.91 Neigh | 0.52445 | 0.52445 | 0.52445 | 0.0 | 1.93 Comm | 0.55349 | 0.55349 | 0.55349 | 0.0 | 2.04 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 1.115 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523932 -338.85868 -338.85868 -38.745788 124.65423 -40.001001 -200.8906 -338.85868 0 524000 -338.85902 -338.85902 0.54807283 1.0912645 0.69306212 -0.14010809 -338.85902 0 524100 -338.85902 -338.85902 -0.56385691 0.4037156 -0.54874212 -1.5465442 -338.85902 0 524200 -338.85902 -338.85902 -2.4359798 -3.9301436 -2.1731541 -1.2046418 -338.85902 0 524300 -338.85902 -338.85902 0.16415738 0.1440173 0.1767281 0.17172675 -338.85902 0 524400 -338.85902 -338.85902 0.065496196 0.12194096 0.022870493 0.051677134 -338.85902 0 524500 -338.85902 -338.85902 0.017695327 0.05634373 -0.031532298 0.02827455 -338.85902 0 524580 -338.85902 -338.85902 -0.0054030457 0.020262608 -0.00221343 -0.034258315 -338.85902 0 Loop time of 24.1539 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.858681068 -338.85902234 -338.85902234 Force two-norm initial, final = 0.293962 6.68491e-05 Force max component initial, final = 0.23859 4.06902e-05 Final line search alpha, max atom move = 1 4.06902e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.278 | 22.278 | 22.278 | 0.0 | 92.23 Neigh | 0.37577 | 0.37577 | 0.37577 | 0.0 | 1.56 Comm | 0.57685 | 0.57685 | 0.57685 | 0.0 | 2.39 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.9217 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524580 -338.86229 -338.86229 -3.6443129 25.366704 -15.60481 -20.694832 -338.86229 0 524600 -338.86231 -338.86231 -10.160419 1.8156275 -13.50395 -18.792935 -338.86231 0 524700 -338.86232 -338.86232 0.12164391 -0.40039335 1.5760037 -0.81067858 -338.86232 0 524800 -338.86232 -338.86232 0.90494011 0.22645963 1.0270835 1.4612772 -338.86232 0 524900 -338.86232 -338.86232 0.027077129 -0.0017300903 0.32575812 -0.24279664 -338.86232 0 525000 -338.86232 -338.86232 -0.12950537 -0.13117706 -0.25886112 0.0015220632 -338.86232 0 525100 -338.86232 -338.86232 0.0023439322 0.0038948964 -0.00092184238 0.0040587425 -338.86232 0 525200 -338.86232 -338.86232 0.0013142824 0.0056342637 -0.00011852514 -0.0015728914 -338.86232 0 525300 -338.86232 -338.86232 -7.536305e-08 -9.4816965e-07 -2.786377e-06 3.5084575e-06 -338.86232 0 525385 -338.86232 -338.86232 6.112568e-08 4.044053e-08 9.7987934e-08 4.4948576e-08 -338.86232 0 Loop time of 29.755 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.862294344 -338.862318663 -338.862318663 Force two-norm initial, final = 0.0474463 1.41606e-10 Force max component initial, final = 0.0301253 1.16371e-10 Final line search alpha, max atom move = 1 1.16371e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.683 | 27.683 | 27.683 | 0.0 | 93.04 Neigh | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.43 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.05 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.07 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.08 Other | | 1.588 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525385 -338.83616 -338.83616 32.125648 -80.308139 11.470795 165.21429 -338.83616 0 525400 -338.83635 -338.83635 -5.9014015 -3.3835184 -3.4306825 -10.890004 -338.83635 0 525500 -338.83639 -338.83639 -1.7267875 -3.0005345 -0.29497501 -1.8848529 -338.83639 0 525600 -338.83639 -338.83639 -0.39081972 -0.66795576 -0.3061861 -0.19831729 -338.83639 0 525700 -338.83639 -338.83639 0.18729235 0.26974701 0.066566585 0.22556345 -338.83639 0 525800 -338.83639 -338.83639 -0.013072658 -0.048651001 0.019858506 -0.01042548 -338.83639 0 525887 -338.83639 -338.83639 0.00095202886 0.00056522215 0.0015652501 0.00072561434 -338.83639 0 Loop time of 18.7251 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.836159448 -338.836391536 -338.836391536 Force two-norm initial, final = 0.227067 2.67016e-06 Force max component initial, final = 0.196206 1.8589e-06 Final line search alpha, max atom move = 1 1.8589e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.236 | 17.236 | 17.236 | 0.0 | 92.05 Neigh | 0.32309 | 0.32309 | 0.32309 | 0.0 | 1.73 Comm | 0.33676 | 0.33676 | 0.33676 | 0.0 | 1.80 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.8276 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525887 -338.78314 -338.78314 63.700251 -178.6227 33.346047 336.3774 -338.78314 0 525900 -338.78385 -338.78385 -14.046722 -16.83884 -33.41276 8.1114342 -338.78385 0 526000 -338.78402 -338.78402 -0.73493404 -1.4976032 -0.94516054 0.23796166 -338.78402 0 526100 -338.78403 -338.78403 -0.3202083 -0.013051406 -1.3626461 0.41507265 -338.78403 0 526200 -338.78403 -338.78403 -0.23720889 -0.61138492 -0.1650761 0.064834338 -338.78403 0 526300 -338.78403 -338.78403 0.061917903 0.33441872 -0.089375235 -0.05928977 -338.78403 0 526400 -338.78403 -338.78403 -0.15031705 -0.26760858 -0.16836118 -0.014981379 -338.78403 0 526500 -338.78403 -338.78403 -0.0088785281 -0.072674721 0.037941228 0.0080979085 -338.78403 0 526600 -338.78403 -338.78403 -0.10993921 -0.19620427 -0.12758309 -0.0060302772 -338.78403 0 526700 -338.78403 -338.78403 -0.030431166 -0.016419323 -0.025488659 -0.049385517 -338.78403 0 526800 -338.78403 -338.78403 -0.008717006 -0.019975481 0.0034658916 -0.0096414281 -338.78403 0 526900 -338.78403 -338.78403 -0.0067371071 -0.0080699424 -0.013808619 0.0016672403 -338.78403 0 527000 -338.78403 -338.78403 0.00016232734 0.00012366652 0.00018173652 0.00018157898 -338.78403 0 527074 -338.78403 -338.78403 -1.808622e-08 3.8387986e-07 -3.7606664e-07 -6.2071879e-08 -338.78403 0 Loop time of 44.0631 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.783138998 -338.784025865 -338.784025865 Force two-norm initial, final = 0.469807 1.17756e-09 Force max component initial, final = 0.399496 4.5604e-10 Final line search alpha, max atom move = 1 4.5604e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.694 | 40.694 | 40.694 | 0.0 | 92.35 Neigh | 0.4943 | 0.4943 | 0.4943 | 0.0 | 1.12 Comm | 0.87067 | 0.87067 | 0.87067 | 0.0 | 1.98 Output | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.05 Modify | 0.019364 | 0.019364 | 0.019364 | 0.0 | 0.04 Other | | 1.963 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527074 -338.70896 -338.70896 92.65998 -256.39706 54.775187 479.60181 -338.70896 0 527100 -338.71052 -338.71052 -15.298547 8.3461804 -32.400499 -21.841322 -338.71052 0 527200 -338.71068 -338.71068 -1.6686237 -3.8865511 -1.0325209 -0.086799187 -338.71068 0 527300 -338.71068 -338.71068 0.24916449 0.024173464 -0.06600052 0.78932053 -338.71068 0 527400 -338.71068 -338.71068 -0.053634754 0.29829241 -1.0717885 0.61259183 -338.71068 0 527500 -338.71068 -338.71068 -0.17779818 -0.27297661 -0.055583088 -0.20483483 -338.71068 0 527600 -338.71068 -338.71068 0.050933876 0.069702272 0.053820071 0.029279286 -338.71068 0 527700 -338.71068 -338.71068 -0.0031933699 -0.0065409874 -0.0043220623 0.00128294 -338.71068 0 527800 -338.71068 -338.71068 0.00047669863 0.001669495 -0.00029282535 5.3426181e-05 -338.71068 0 527900 -338.71068 -338.71068 0.00018516145 4.5092814e-05 0.00036089145 0.00014950007 -338.71068 0 527933 -338.71068 -338.71068 -0.00027511379 -0.0005046192 0.00039539726 -0.00071611944 -338.71068 0 Loop time of 32.1147 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.708959081 -338.710681293 -338.710681293 Force two-norm initial, final = 0.670939 1.51983e-06 Force max component initial, final = 0.569648 8.50439e-07 Final line search alpha, max atom move = 1 8.50439e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.423 | 29.423 | 29.423 | 0.0 | 91.62 Neigh | 0.75531 | 0.75531 | 0.75531 | 0.0 | 2.35 Comm | 0.49809 | 0.49809 | 0.49809 | 0.0 | 1.55 Output | 0.037233 | 0.037233 | 0.037233 | 0.0 | 0.12 Modify | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.01 Other | | 1.399 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 527933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527933 -338.6209 -338.6209 112.06315 -311.8465 68.660022 579.37594 -338.6209 0 528000 -338.62322 -338.62322 11.272011 2.7476049 9.5087277 21.559699 -338.62322 0 528100 -338.62332 -338.62332 -10.263532 -9.5148925 -12.194044 -9.0816602 -338.62332 0 528200 -338.62333 -338.62333 0.54160461 0.46837125 0.91432376 0.24211882 -338.62333 0 528300 -338.62333 -338.62333 0.23184791 -1.2723168 0.25335959 1.7145009 -338.62333 0 528400 -338.62333 -338.62333 -0.019066173 -0.079790981 0.11537757 -0.092785114 -338.62333 0 528500 -338.62333 -338.62333 0.023803908 0.065790251 0.022744333 -0.01712286 -338.62333 0 528600 -338.62333 -338.62333 0.027872937 0.035469525 0.0013623688 0.046786918 -338.62333 0 528700 -338.62333 -338.62333 0.00013525282 -0.0008303594 0.0010061761 0.00022994172 -338.62333 0 528711 -338.62333 -338.62333 -2.7695165e-05 0.00021533644 0.000564508 -0.00086292993 -338.62333 0 Loop time of 29.6776 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.620896979 -338.623328131 -338.623328131 Force two-norm initial, final = 0.811573 1.25551e-06 Force max component initial, final = 0.688248 1.02491e-06 Final line search alpha, max atom move = 1 1.02491e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.745 | 26.745 | 26.745 | 0.0 | 90.12 Neigh | 1.0326 | 1.0326 | 1.0326 | 0.0 | 3.48 Comm | 0.74851 | 0.74851 | 0.74851 | 0.0 | 2.52 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.01 Other | | 1.149 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 528711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528711 -338.5265 -338.5265 121.00778 -343.45653 76.423343 630.05653 -338.5265 0 528800 -338.52926 -338.52926 10.10948 -6.5104631 -7.102131 43.941035 -338.52926 0 528900 -338.5293 -338.5293 -1.6707853 -4.5731613 1.6919712 -2.131166 -338.5293 0 529000 -338.5293 -338.5293 0.0088577907 2.0288165 -0.43406719 -1.568176 -338.5293 0 529100 -338.5293 -338.5293 0.33743663 0.050730298 0.49492707 0.4666525 -338.5293 0 529200 -338.5293 -338.5293 -0.034321169 0.1305988 -0.076582899 -0.15697941 -338.5293 0 529300 -338.5293 -338.5293 0.023553932 0.047978373 0.0078885948 0.014794829 -338.5293 0 529400 -338.5293 -338.5293 0.0056779571 0.0084316499 0.011336393 -0.0027341721 -338.5293 0 529500 -338.5293 -338.5293 0.0017802427 0.0016813946 0.0027295248 0.00092980873 -338.5293 0 529600 -338.5293 -338.5293 -4.555065e-05 0.00033732699 -0.00019989838 -0.00027408056 -338.5293 0 529652 -338.5293 -338.5293 -6.209073e-05 -0.00037109948 2.4598725e-05 0.00016022857 -338.5293 0 Loop time of 35.2992 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.526500667 -338.529301426 -338.529301426 Force two-norm initial, final = 0.884942 5.12013e-07 Force max component initial, final = 0.748579 4.41136e-07 Final line search alpha, max atom move = 1 4.41136e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.028 | 32.028 | 32.028 | 0.0 | 90.73 Neigh | 0.94694 | 0.94694 | 0.94694 | 0.0 | 2.68 Comm | 0.77163 | 0.77163 | 0.77163 | 0.0 | 2.19 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.01 Other | | 1.549 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529652 -338.43263 -338.43263 122.79983 -347.6783 78.886907 637.19088 -338.43263 0 529700 -338.43531 -338.43531 -7.1979713 -10.84256 5.2532982 -16.004652 -338.43531 0 529800 -338.43541 -338.43541 4.1323013 4.2276961 -0.7909279 8.9601358 -338.43541 0 529900 -338.43541 -338.43541 -1.2459467 -5.0292152 -1.0951 2.3864752 -338.43541 0 530000 -338.43541 -338.43541 -0.031293642 0.029108271 0.039734608 -0.1627238 -338.43541 0 530100 -338.43541 -338.43541 -0.047752693 0.01234032 -0.14876217 -0.0068362238 -338.43541 0 530200 -338.43541 -338.43541 0.059005024 0.064141045 0.096261566 0.016612461 -338.43541 0 530300 -338.43541 -338.43541 -0.014302311 -0.0015167148 -0.044283516 0.0028932974 -338.43541 0 530342 -338.43541 -338.43541 -0.011327996 -0.010719125 0.0084626734 -0.031727537 -338.43541 0 Loop time of 26.018 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.432626354 -338.435407926 -338.435407926 Force two-norm initial, final = 0.894978 4.40663e-05 Force max component initial, final = 0.757206 3.76972e-05 Final line search alpha, max atom move = 1 3.76972e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.656 | 23.656 | 23.656 | 0.0 | 90.92 Neigh | 0.74695 | 0.74695 | 0.74695 | 0.0 | 2.87 Comm | 0.45331 | 0.45331 | 0.45331 | 0.0 | 1.74 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.01 Other | | 1.159 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 530342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530342 -338.34503 -338.34503 115.9691 -328.48032 74.026421 602.36118 -338.34503 0 530400 -338.34735 -338.34735 15.703042 2.6917672 27.790967 16.626393 -338.34735 0 530500 -338.34745 -338.34745 -3.2889224 -3.25984 -0.45471658 -6.1522106 -338.34745 0 530600 -338.34746 -338.34746 -1.6271705 -0.60667988 -3.1806885 -1.0941431 -338.34746 0 530700 -338.34746 -338.34746 -0.44901498 -0.25454147 -1.2730654 0.18056198 -338.34746 0 530800 -338.34746 -338.34746 -0.56306338 -0.68172579 -0.072526627 -0.93493772 -338.34746 0 530900 -338.34746 -338.34746 -0.0053984369 -0.0034674895 -0.019053417 0.0063255956 -338.34746 0 531000 -338.34746 -338.34746 -0.00068246635 -0.00080398518 0.0002148917 -0.0014583056 -338.34746 0 531100 -338.34746 -338.34746 1.8499724e-06 9.9484797e-06 -6.2198823e-06 1.8213198e-06 -338.34746 0 531200 -338.34746 -338.34746 8.1095668e-09 -2.2214226e-08 2.0597282e-08 2.5945644e-08 -338.34746 0 531280 -338.34746 -338.34746 -5.5420255e-11 -3.3352704e-10 8.6105857e-10 -6.9379229e-10 -338.34746 0 Loop time of 35.329 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.345027503 -338.347458222 -338.347458222 Force two-norm initial, final = 0.845637 2.45433e-12 Force max component initial, final = 0.715954 1.0235e-12 Final line search alpha, max atom move = 1 1.0235e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.872 | 31.872 | 31.872 | 0.0 | 90.22 Neigh | 1.0331 | 1.0331 | 1.0331 | 0.0 | 2.92 Comm | 0.63039 | 0.63039 | 0.63039 | 0.0 | 1.78 Output | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.06 Modify | 0.039139 | 0.039139 | 0.039139 | 0.0 | 0.11 Other | | 1.733 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 531280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531280 -338.26821 -338.26821 100.79998 -292.81113 63.821199 531.38986 -338.26821 0 531300 -338.26983 -338.26983 -6.2428102 63.537 -7.1773993 -75.088031 -338.26983 0 531400 -338.27005 -338.27005 5.6154231 -3.0864315 4.5109877 15.421713 -338.27005 0 531500 -338.27007 -338.27007 -1.3189781 -3.7337642 -2.2395057 2.0163356 -338.27007 0 531600 -338.27008 -338.27008 2.3663145 2.9050491 2.3571584 1.8367359 -338.27008 0 531700 -338.27008 -338.27008 -0.23151526 -0.13045406 -0.47551927 -0.088572463 -338.27008 0 531800 -338.27008 -338.27008 0.1112523 0.069758176 -0.067395347 0.33139408 -338.27008 0 531900 -338.27008 -338.27008 -0.025871728 0.031976328 0.096465929 -0.20605744 -338.27008 0 532000 -338.27008 -338.27008 -0.0006282947 0.0076355136 0.02259827 -0.032118668 -338.27008 0 532100 -338.27008 -338.27008 0.00016663362 0.00020068623 0.00025671414 4.2500478e-05 -338.27008 0 532186 -338.27008 -338.27008 1.5346137e-08 -2.4040719e-08 5.9402806e-07 -5.2394893e-07 -338.27008 0 Loop time of 35.5372 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.268206139 -338.270077174 -338.270077174 Force two-norm initial, final = 0.74748 1.16796e-09 Force max component initial, final = 0.631715 7.06224e-10 Final line search alpha, max atom move = 1 7.06224e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.124 | 31.124 | 31.124 | 0.0 | 87.58 Neigh | 2.175 | 2.175 | 2.175 | 0.0 | 6.12 Comm | 0.79405 | 0.79405 | 0.79405 | 0.0 | 2.23 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.022693 | 0.022693 | 0.022693 | 0.0 | 0.06 Other | | 1.421 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 207 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532186 -338.20555 -338.20555 82.176826 -241.31599 52.091919 435.75455 -338.20555 0 532200 -338.20655 -338.20655 5.4831733 37.323373 -39.033722 18.159868 -338.20655 0 532300 -338.20679 -338.20679 -0.34597253 -3.8883393 3.6882754 -0.83785372 -338.20679 0 532400 -338.20679 -338.20679 0.015754021 -0.19599562 -1.0037799 1.2470376 -338.20679 0 532500 -338.20679 -338.20679 -0.81635934 -0.65615269 -1.0336777 -0.75924765 -338.20679 0 532600 -338.20679 -338.20679 0.020774898 0.020660448 0.067011629 -0.025347383 -338.20679 0 532700 -338.20679 -338.20679 -0.08646056 -0.096340462 -0.14511979 -0.017921425 -338.20679 0 532786 -338.20679 -338.20679 -0.000826335 -0.0018257272 -0.0012207463 0.00056746847 -338.20679 0 Loop time of 22.5423 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 = -338.205547045 -338.206794724 -338.206794724 Force two-norm initial, final = 0.613565 4.91023e-06 Force max component initial, final = 0.518109 2.17146e-06 Final line search alpha, max atom move = 1 2.17146e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.559 | 20.559 | 20.559 | 0.0 | 91.20 Neigh | 0.65779 | 0.65779 | 0.65779 | 0.0 | 2.92 Comm | 0.46934 | 0.46934 | 0.46934 | 0.0 | 2.08 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.01 Other | | 0.8545 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 532786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532786 -338.15945 -338.15945 61.541744 -176.71678 38.602327 322.73968 -338.15945 0 532800 -338.16001 -338.16001 -11.662649 22.903457 -52.435241 -5.4561621 -338.16001 0 532900 -338.16013 -338.16013 0.66376641 2.8310427 -4.727112 3.8873685 -338.16013 0 533000 -338.16013 -338.16013 -0.33798913 0.29158871 -0.6632846 -0.64227149 -338.16013 0 533100 -338.16013 -338.16013 0.23325349 0.60193642 -0.41770818 0.51553223 -338.16013 0 533200 -338.16013 -338.16013 0.23235119 0.27733624 0.03225927 0.38745805 -338.16013 0 533300 -338.16013 -338.16013 -0.042062563 -0.085147322 0.037840422 -0.078880789 -338.16013 0 533400 -338.16013 -338.16013 0.0036523491 -0.0034901182 0.0068178133 0.0076293523 -338.16013 0 533500 -338.16013 -338.16013 0.00016388519 0.0011306266 -0.0024771967 0.0018382257 -338.16013 0 533564 -338.16013 -338.16013 -5.2341438e-06 3.9295843e-05 -4.742691e-05 -7.5713646e-06 -338.16013 0 Loop time of 29.188 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.159449497 -338.160130873 -338.160130873 Force two-norm initial, final = 0.453279 1.55046e-07 Force max component initial, final = 0.383788 5.64006e-08 Final line search alpha, max atom move = 1 5.64006e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 90.60 Neigh | 0.88829 | 0.88829 | 0.88829 | 0.0 | 3.04 Comm | 0.64742 | 0.64742 | 0.64742 | 0.0 | 2.22 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.07 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.06 Other | | 1.168 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 533564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533564 -338.13146 -338.13146 35.052858 -110.50655 22.479424 193.1857 -338.13146 0 533600 -338.1317 -338.1317 -2.0908554 2.1846187 -6.5419059 -1.9152791 -338.1317 0 533700 -338.13172 -338.13172 0.88677855 1.5870267 0.8024436 0.27086536 -338.13172 0 533800 -338.13172 -338.13172 -0.46023818 -0.23490011 -1.2448161 0.099001653 -338.13172 0 533900 -338.13172 -338.13172 -0.18641565 -0.17217319 0.10332379 -0.49039756 -338.13172 0 534000 -338.13172 -338.13172 -0.15287801 -0.37444121 -0.015331972 -0.068860844 -338.13172 0 534100 -338.13172 -338.13172 0.075160308 0.14766395 0.086187252 -0.0083702813 -338.13172 0 534200 -338.13172 -338.13172 -0.038536062 -0.10568274 -0.053897735 0.04397229 -338.13172 0 534300 -338.13172 -338.13172 0.012786239 0.0088749327 0.018263271 0.011220512 -338.13172 0 534400 -338.13172 -338.13172 0.0099752779 0.0187733 0.00079859194 0.010353942 -338.13172 0 534447 -338.13172 -338.13172 -0.0040124847 0.002072286 -0.0060661171 -0.0080436231 -338.13172 0 Loop time of 32.475 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 = -338.131462431 -338.131718128 -338.131718128 Force two-norm initial, final = 0.27427 1.39365e-05 Force max component initial, final = 0.229752 9.56575e-06 Final line search alpha, max atom move = 1 9.56575e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.982 | 29.982 | 29.982 | 0.0 | 92.32 Neigh | 0.29868 | 0.29868 | 0.29868 | 0.0 | 0.92 Comm | 0.61681 | 0.61681 | 0.61681 | 0.0 | 1.90 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.02261 | 0.02261 | 0.02261 | 0.0 | 0.07 Other | | 1.554 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534447 -338.1225 -338.1225 11.229264 -36.365249 7.103048 62.949992 -338.1225 0 534500 -338.12253 -338.12253 0.38803712 -3.3804737 1.2938756 3.2507095 -338.12253 0 534600 -338.12253 -338.12253 -0.6277218 0.75164551 -0.54089991 -2.093911 -338.12253 0 534700 -338.12253 -338.12253 0.44672001 -0.015634604 0.77998563 0.575809 -338.12253 0 534800 -338.12253 -338.12253 0.032234565 0.11159643 -0.23556584 0.2206731 -338.12253 0 534900 -338.12253 -338.12253 0.011972053 -0.038724321 0.034389594 0.040250886 -338.12253 0 535000 -338.12253 -338.12253 0.0045245721 -0.0017057113 -0.0015224315 0.016801859 -338.12253 0 535100 -338.12253 -338.12253 0.008433189 0.0070934382 -0.0024798019 0.020685931 -338.12253 0 535179 -338.12253 -338.12253 -4.3422028e-06 0.00018266397 0.0002994599 -0.00049515048 -338.12253 0 Loop time of 26.7621 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.122497419 -338.122532138 -338.122532138 Force two-norm initial, final = 0.090297 7.98828e-07 Force max component initial, final = 0.07487 5.88903e-07 Final line search alpha, max atom move = 1 5.88903e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.057 | 25.057 | 25.057 | 0.0 | 93.63 Neigh | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.33 Comm | 0.46196 | 0.46196 | 0.46196 | 0.0 | 1.73 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.08 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 1.132 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 535179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535179 -338.1328 -338.1328 -15.366252 36.714035 -9.9084661 -72.904324 -338.1328 0 535200 -338.13283 -338.13283 12.898324 20.946586 1.6637855 16.084599 -338.13283 0 535300 -338.13284 -338.13284 -0.77917989 -2.2517109 -2.3543912 2.2685625 -338.13284 0 535400 -338.13284 -338.13284 -0.33708721 -0.91575751 -0.77471387 0.67920974 -338.13284 0 535500 -338.13284 -338.13284 0.43350953 -0.14762726 0.18407264 1.2640832 -338.13284 0 535600 -338.13284 -338.13284 -0.036457491 -0.079690351 -0.095876571 0.066194449 -338.13284 0 535700 -338.13284 -338.13284 -0.044062802 -0.0073249211 -0.00070380339 -0.12415968 -338.13284 0 535737 -338.13284 -338.13284 -0.073539673 -0.077587823 -0.087016659 -0.056014537 -338.13284 0 Loop time of 20.4261 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.132795525 -338.132837734 -338.132837734 Force two-norm initial, final = 0.101405 0.000161419 Force max component initial, final = 0.086711 0.000103495 Final line search alpha, max atom move = 1 0.000103495 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 92.18 Neigh | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.51 Comm | 0.44373 | 0.44373 | 0.44373 | 0.0 | 2.17 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.10 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.09 Other | | 1.011 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 535737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535737 -338.16205 -338.16205 -38.48318 109.68555 -24.905662 -200.22943 -338.16205 0 535800 -338.16232 -338.16232 1.1473499 1.1721645 0.79545387 1.4744314 -338.16232 0 535900 -338.16233 -338.16233 0.41740123 1.4988505 0.34172637 -0.58837316 -338.16233 0 536000 -338.16233 -338.16233 -0.34752463 -0.65504934 -0.21617401 -0.17135053 -338.16233 0 536100 -338.16233 -338.16233 -0.026554654 -0.042579777 -0.048713116 0.011628932 -338.16233 0 536200 -338.16233 -338.16233 0.041784402 0.020273725 0.015709538 0.089369941 -338.16233 0 536300 -338.16233 -338.16233 0.0046288291 0.0022939657 0.0039880129 0.0076045089 -338.16233 0 536400 -338.16233 -338.16233 -6.9544937e-05 -0.00016222675 -0.00023262153 0.00018621347 -338.16233 0 536500 -338.16233 -338.16233 -1.616857e-07 2.9490124e-06 1.5850947e-06 -5.0191642e-06 -338.16233 0 536600 -338.16233 -338.16233 8.1168423e-09 7.3608418e-09 -5.2973215e-10 1.7519417e-08 -338.16233 0 536645 -338.16233 -338.16233 2.7614873e-10 3.5085457e-09 -2.2106713e-09 -4.6942824e-10 -338.16233 0 Loop time of 33.4382 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.16205376 -338.162326383 -338.162326383 Force two-norm initial, final = 0.281514 5.53574e-12 Force max component initial, final = 0.238143 4.17228e-12 Final line search alpha, max atom move = 1 4.17228e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.905 | 30.905 | 30.905 | 0.0 | 92.42 Neigh | 0.34761 | 0.34761 | 0.34761 | 0.0 | 1.04 Comm | 0.65256 | 0.65256 | 0.65256 | 0.0 | 1.95 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.07 Other | | 1.51 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536645 -338.2093 -338.2093 -60.782688 176.65731 -38.361005 -320.64437 -338.2093 0 536700 -338.20997 -338.20997 -5.1375105 -6.3046527 -9.9392339 0.83135513 -338.20997 0 536800 -338.20999 -338.20999 -1.1472773 -0.54399294 -3.3185276 0.42068876 -338.20999 0 536900 -338.21 -338.21 0.84679237 2.2142671 -1.2839551 1.6100651 -338.21 0 537000 -338.21 -338.21 -0.014276467 -0.00091545533 -0.034530307 -0.0073836373 -338.21 0 537062 -338.21 -338.21 -0.02795461 -0.0033201659 -0.041295441 -0.039248224 -338.21 0 Loop time of 15.8669 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.209299727 -338.209995289 -338.209995289 Force two-norm initial, final = 0.450967 7.11226e-05 Force max component initial, final = 0.381333 4.91092e-05 Final line search alpha, max atom move = 1 4.91092e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.39 | 14.39 | 14.39 | 0.0 | 90.69 Neigh | 0.54475 | 0.54475 | 0.54475 | 0.0 | 3.43 Comm | 0.31035 | 0.31035 | 0.31035 | 0.0 | 1.96 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.6208 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537062 -338.27292 -338.27292 -81.557207 235.10545 -51.737609 -428.03946 -338.27292 0 537100 -338.27409 -338.27409 -27.990981 18.575682 -74.260592 -28.288033 -338.27409 0 537200 -338.27416 -338.27416 3.6604669 10.310427 -2.1303905 2.8013641 -338.27416 0 537300 -338.27417 -338.27417 -0.67790719 -2.2703335 0.84317376 -0.60656186 -338.27417 0 537400 -338.27417 -338.27417 -0.57326972 -1.4506909 0.30766798 -0.57678622 -338.27417 0 537500 -338.27417 -338.27417 -0.15688431 -0.11008536 -0.16722461 -0.19334296 -338.27417 0 537600 -338.27417 -338.27417 0.073512991 0.097188405 0.13004593 -0.0066953624 -338.27417 0 537700 -338.27417 -338.27417 0.003912083 0.00098545769 -0.012243923 0.022994714 -338.27417 0 537800 -338.27417 -338.27417 0.0088945152 0.0098981281 0.0073793417 0.0094060757 -338.27417 0 537900 -338.27417 -338.27417 1.4240269e-06 1.1109039e-06 1.6635724e-06 1.4976044e-06 -338.27417 0 537910 -338.27417 -338.27417 4.6865384e-07 -3.3837175e-07 3.0402981e-07 1.4403035e-06 -338.27417 0 Loop time of 31.7855 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.272916129 -338.274168111 -338.274168111 Force two-norm initial, final = 0.601566 4.87559e-09 Force max component initial, final = 0.509001 1.71289e-09 Final line search alpha, max atom move = 1 1.71289e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.781 | 28.781 | 28.781 | 0.0 | 90.55 Neigh | 0.91904 | 0.91904 | 0.91904 | 0.0 | 2.89 Comm | 0.6395 | 0.6395 | 0.6395 | 0.0 | 2.01 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.06 Other | | 1.427 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537910 -338.35043 -338.35043 -96.805682 285.22141 -62.091064 -513.54739 -338.35043 0 538000 -338.35223 -338.35223 -17.433569 -41.496927 -2.5271087 -8.276671 -338.35223 0 538100 -338.35227 -338.35227 0.077208284 -3.1490871 3.0407973 0.33991463 -338.35227 0 538200 -338.35227 -338.35227 -0.37409235 -0.91166766 1.0793753 -1.2899847 -338.35227 0 538300 -338.35227 -338.35227 0.87121334 1.2608025 0.89625897 0.45657853 -338.35227 0 538400 -338.35227 -338.35227 0.084073627 0.22736097 -0.020197722 0.045057632 -338.35227 0 538500 -338.35227 -338.35227 -0.10794996 -0.16625806 -0.058520117 -0.099071706 -338.35227 0 538600 -338.35227 -338.35227 0.010016126 -0.037880328 0.060053066 0.0078756408 -338.35227 0 538700 -338.35227 -338.35227 -0.0058501833 -0.028923385 -0.0094941308 0.020866966 -338.35227 0 538798 -338.35227 -338.35227 0.0029866793 0.0010104417 0.0033172156 0.0046323807 -338.35227 0 Loop time of 33.3432 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.350426912 -338.352269365 -338.352269365 Force two-norm initial, final = 0.723649 7.73021e-06 Force max component initial, final = 0.610595 5.50847e-06 Final line search alpha, max atom move = 1 5.50847e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.502 | 30.502 | 30.502 | 0.0 | 91.48 Neigh | 0.88583 | 0.88583 | 0.88583 | 0.0 | 2.66 Comm | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.09 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.01 Other | | 1.589 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 538798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538798 -338.43837 -338.43837 -110.70968 315.15907 -69.552659 -577.73545 -338.43837 0 538800 -338.43862 -338.43862 -113.63034 -180.87247 -113.00583 -47.012707 -338.43862 0 538900 -338.44073 -338.44073 15.418307 -5.2907586 16.269137 35.276542 -338.44073 0 539000 -338.44074 -338.44074 -0.32357745 -0.079077623 -0.76007064 -0.13158409 -338.44074 0 539100 -338.44074 -338.44074 0.0059725494 -0.018337528 -0.070114131 0.10636931 -338.44074 0 539200 -338.44074 -338.44074 -0.020058502 -0.031453067 -0.0087003256 -0.020022114 -338.44074 0 539300 -338.44074 -338.44074 -0.014106064 -0.040908939 0.0038278624 -0.005237114 -338.44074 0 539400 -338.44074 -338.44074 -0.012628319 -0.031196885 -0.011850843 0.0051627728 -338.44074 0 539435 -338.44074 -338.44074 -0.0068013825 0.0032889315 -0.030184695 0.0064916161 -338.44074 0 Loop time of 23.9283 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 = -338.438373084 -338.440738748 -338.440738748 Force two-norm initial, final = 0.810809 4.09206e-05 Force max component initial, final = 0.6868 3.58806e-05 Final line search alpha, max atom move = 1 3.58806e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.684 | 21.684 | 21.684 | 0.0 | 90.62 Neigh | 0.75834 | 0.75834 | 0.75834 | 0.0 | 3.17 Comm | 0.48335 | 0.48335 | 0.48335 | 0.0 | 2.02 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.09 Modify | 0.021983 | 0.021983 | 0.021983 | 0.0 | 0.09 Other | | 0.9596 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 539435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539435 -338.53217 -338.53217 -116.78425 330.11028 -73.045346 -607.41768 -338.53217 0 539500 -338.53474 -338.53474 -1.3086201 -0.69161402 2.2753075 -5.5095538 -338.53474 0 539600 -338.53485 -338.53485 -6.0073201 -7.0001098 -4.0715683 -6.950282 -338.53485 0 539700 -338.53485 -338.53485 2.0384727 3.4607997 2.4256268 0.22899143 -338.53485 0 539800 -338.53485 -338.53485 -0.15041134 -0.014654192 -0.26017194 -0.17640788 -338.53485 0 539900 -338.53485 -338.53485 0.076588639 0.074290982 0.086624704 0.068850229 -338.53485 0 540000 -338.53485 -338.53485 0.050083627 0.017199755 0.021383109 0.11166802 -338.53485 0 540100 -338.53485 -338.53485 0.047605665 0.017882632 0.019856929 0.10507743 -338.53485 0 540200 -338.53485 -338.53485 -0.038172088 -0.0032259753 -0.070453482 -0.040836806 -338.53485 0 540300 -338.53485 -338.53485 0.00022600471 0.000123282 0.00017664077 0.00037809136 -338.53485 0 540400 -338.53485 -338.53485 2.3439177e-08 -3.2756309e-08 -1.0355026e-07 2.066241e-07 -338.53485 0 540488 -338.53485 -338.53485 5.8591432e-09 7.5013907e-09 2.1424051e-09 7.9336338e-09 -338.53485 0 Loop time of 39.5522 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.532170536 -338.534850955 -338.534850955 Force two-norm initial, final = 0.851974 2.04805e-11 Force max component initial, final = 0.721952 9.43118e-12 Final line search alpha, max atom move = 1 9.43118e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.943 | 35.943 | 35.943 | 0.0 | 90.87 Neigh | 1.136 | 1.136 | 1.136 | 0.0 | 2.87 Comm | 0.89886 | 0.89886 | 0.89886 | 0.0 | 2.27 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.01908 | 0.01908 | 0.01908 | 0.0 | 0.05 Other | | 1.555 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 540488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540488 -338.62603 -338.62603 -113.55869 327.72161 -71.075922 -597.32174 -338.62603 0 540500 -338.6281 -338.6281 -4.3783661 5.2375844 7.1174564 -25.490139 -338.6281 0 540600 -338.62869 -338.62869 -3.495134 -2.812711 -1.3792097 -6.2934814 -338.62869 0 540700 -338.6287 -338.6287 0.017815305 -0.15520015 -0.97161987 1.1802659 -338.6287 0 540800 -338.6287 -338.6287 -0.4045825 -0.62254501 -0.21394316 -0.37725934 -338.6287 0 540900 -338.6287 -338.6287 -0.1260608 -0.020449806 -0.38264591 0.024913331 -338.6287 0 541000 -338.6287 -338.6287 -0.013246629 -0.0079346138 -0.0103502 -0.021455072 -338.6287 0 541100 -338.6287 -338.6287 -0.0058104699 -0.0051871693 -0.0014737705 -0.01077047 -338.6287 0 541200 -338.6287 -338.6287 -0.00068186628 -0.00047379016 -0.00087452141 -0.00069728727 -338.6287 0 541300 -338.6287 -338.6287 -1.5809749e-06 2.2030237e-05 1.7387166e-05 -4.4160328e-05 -338.6287 0 541400 -338.6287 -338.6287 7.1885562e-09 -3.3392596e-09 -4.8000094e-09 2.9704938e-08 -338.6287 0 541500 -338.6287 -338.6287 -9.8361605e-09 -6.5629561e-08 4.7333264e-08 -1.1212184e-08 -338.6287 0 541600 -338.6287 -338.6287 2.0642622e-09 8.0816392e-10 6.2956326e-09 -9.1100987e-10 -338.6287 0 541659 -338.6287 -338.6287 2.2535178e-09 1.05467e-09 3.1171197e-09 2.5887638e-09 -338.6287 0 Loop time of 43.5005 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.62602555 -338.628703628 -338.628703628 Force two-norm initial, final = 0.839814 5.31223e-12 Force max component initial, final = 0.709817 3.70402e-12 Final line search alpha, max atom move = 1 3.70402e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.139 | 40.139 | 40.139 | 0.0 | 92.27 Neigh | 0.73669 | 0.73669 | 0.73669 | 0.0 | 1.69 Comm | 0.80882 | 0.80882 | 0.80882 | 0.0 | 1.86 Output | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.00 Modify | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.01 Other | | 1.812 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 541659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541659 -338.71316 -338.71316 -105.49142 296.6167 -64.250666 -548.84029 -338.71316 0 541700 -338.71533 -338.71533 0.27974009 -4.540868 -0.57354184 5.95363 -338.71533 0 541800 -338.71546 -338.71546 0.32186509 2.2550063 -1.0614228 -0.22798815 -338.71546 0 541900 -338.71547 -338.71547 -0.69208599 -0.43462062 0.2625346 -1.904172 -338.71547 0 542000 -338.71547 -338.71547 0.076235902 -0.06960247 0.47328456 -0.17497438 -338.71547 0 542100 -338.71547 -338.71547 -0.0094090515 -0.031565899 0.081214038 -0.077875293 -338.71547 0 542200 -338.71547 -338.71547 0.025406887 0.1233684 -0.0083858171 -0.038761918 -338.71547 0 542300 -338.71547 -338.71547 -0.022859703 -0.029548596 -0.04520038 0.0061698672 -338.71547 0 542400 -338.71547 -338.71547 0.028846853 0.035210786 0.032328117 0.019001655 -338.71547 0 542500 -338.71547 -338.71547 -1.3062698e-05 2.2197245e-05 -2.6148441e-05 -3.5236899e-05 -338.71547 0 542600 -338.71547 -338.71547 7.2978566e-08 8.3205584e-07 -3.8863147e-07 -2.2448867e-07 -338.71547 0 542700 -338.71547 -338.71547 -5.3414176e-10 9.3134053e-10 5.4507063e-09 -7.9844721e-09 -338.71547 0 542800 -338.71547 -338.71547 2.7729173e-10 -6.3333626e-10 7.5642692e-10 7.0878452e-10 -338.71547 0 542805 -338.71547 -338.71547 -7.3855448e-10 -4.0520435e-10 -3.1252817e-10 -1.4979309e-09 -338.71547 0 Loop time of 42.7438 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.71316188 -338.715468312 -338.715468312 Force two-norm initial, final = 0.769181 2.56764e-12 Force max component initial, final = 0.652076 1.78e-12 Final line search alpha, max atom move = 1 1.78e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.947 | 38.947 | 38.947 | 0.0 | 91.12 Neigh | 0.91884 | 0.91884 | 0.91884 | 0.0 | 2.15 Comm | 0.92594 | 0.92594 | 0.92594 | 0.0 | 2.17 Output | 0.017017 | 0.017017 | 0.017017 | 0.0 | 0.04 Modify | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.01 Other | | 1.932 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542805 -338.78615 -338.78615 -87.344013 243.74983 -51.250346 -454.53152 -338.78615 0 542900 -338.78776 -338.78776 -1.9262452 3.1219547 -11.27137 2.3706799 -338.78776 0 543000 -338.78777 -338.78777 0.88396979 0.87525796 -0.94442013 2.7210715 -338.78777 0 543100 -338.78777 -338.78777 -0.077812431 -0.46909507 -0.1167939 0.35245167 -338.78777 0 543200 -338.78777 -338.78777 -0.072744025 0.025999433 -0.018401568 -0.22582994 -338.78777 0 543300 -338.78777 -338.78777 -0.071005687 -0.014174873 -0.30147201 0.10262982 -338.78777 0 543400 -338.78777 -338.78777 -0.035401026 -0.050175529 -0.10151186 0.045484312 -338.78777 0 543500 -338.78777 -338.78777 -0.015822951 -0.031000223 -0.031157157 0.014688525 -338.78777 0 543600 -338.78777 -338.78777 0.00044949721 -0.0011819044 0.0053711575 -0.0028407615 -338.78777 0 543616 -338.78777 -338.78777 0.00010582559 6.9593664e-05 3.2535928e-05 0.00021534718 -338.78777 0 Loop time of 30.3462 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.786152574 -338.787773564 -338.787773564 Force two-norm initial, final = 0.636037 3.43505e-07 Force max component initial, final = 0.539938 2.5585e-07 Final line search alpha, max atom move = 1 2.5585e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.704 | 27.704 | 27.704 | 0.0 | 91.29 Neigh | 0.75114 | 0.75114 | 0.75114 | 0.0 | 2.48 Comm | 0.59538 | 0.59538 | 0.59538 | 0.0 | 1.96 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 1.293 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 543616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543616 -338.83791 -338.83791 -59.419024 170.37224 -31.392081 -317.23723 -338.83791 0 543700 -338.83871 -338.83871 9.9072649 0.31093791 16.216551 13.194306 -338.83871 0 543800 -338.83873 -338.83873 -0.11736343 -0.62955171 0.48546471 -0.20800329 -338.83873 0 543900 -338.83873 -338.83873 -0.024591791 0.25661391 -0.16333664 -0.16705265 -338.83873 0 544000 -338.83873 -338.83873 -0.080566352 -0.038158686 -0.09137488 -0.11216549 -338.83873 0 544062 -338.83873 -338.83873 8.4261653e-05 0.0015102488 0.0031155816 -0.0043730455 -338.83873 0 Loop time of 16.934 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.83791269 -338.838728536 -338.838728536 Force two-norm initial, final = 0.444064 7.37478e-06 Force max component initial, final = 0.376796 5.19465e-06 Final line search alpha, max atom move = 1 5.19465e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 89.97 Neigh | 0.59621 | 0.59621 | 0.59621 | 0.0 | 3.52 Comm | 0.33028 | 0.33028 | 0.33028 | 0.0 | 1.95 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.12 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.7502 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544062 -338.8628 -338.8628 -30.652385 71.708616 -9.1127566 -154.55302 -338.8628 0 544100 -338.86299 -338.86299 1.3760656 6.9194056 0.86099145 -3.6522003 -338.86299 0 544200 -338.863 -338.863 -0.69576187 -0.93818996 -0.63171639 -0.51737927 -338.863 0 544300 -338.863 -338.863 -1.0689091 -0.36230529 -1.5175949 -1.3268271 -338.863 0 544400 -338.863 -338.863 -0.29765665 -0.14204949 -0.67891638 -0.072004082 -338.863 0 544500 -338.863 -338.863 -0.047621282 0.024976087 -0.060314892 -0.10752504 -338.863 0 544600 -338.863 -338.863 0.0096614149 0.019506409 -0.030406702 0.039884537 -338.863 0 544700 -338.863 -338.863 -0.00084833695 0.064087283 -0.021504773 -0.045127521 -338.863 0 544800 -338.863 -338.863 0.0013080649 0.006058951 0.014500128 -0.016634884 -338.863 0 544896 -338.863 -338.863 0.0029530851 -0.00096439711 -0.0029935289 0.012817181 -338.863 0 Loop time of 30.7946 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.862800197 -338.86300341 -338.86300341 Force two-norm initial, final = 0.210429 1.81917e-05 Force max component initial, final = 0.183553 1.5223e-05 Final line search alpha, max atom move = 1 1.5223e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.231 | 28.231 | 28.231 | 0.0 | 91.68 Neigh | 0.43854 | 0.43854 | 0.43854 | 0.0 | 1.42 Comm | 0.46436 | 0.46436 | 0.46436 | 0.0 | 1.51 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.07 Other | | 1.638 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544896 -338.85796 -338.85796 6.2210489 -30.031712 16.764318 31.930541 -338.85796 0 544900 -338.85798 -338.85798 5.0330254 -4.6903028 -11.672916 31.462295 -338.85798 0 545000 -338.85799 -338.85799 1.387704 0.45839516 7.0876189 -3.382902 -338.85799 0 545100 -338.85799 -338.85799 -0.32613239 -0.14933946 -0.57182045 -0.25723725 -338.85799 0 545200 -338.85799 -338.85799 0.38837345 0.15516874 0.23235189 0.77759971 -338.85799 0 545300 -338.85799 -338.85799 0.0033207475 -0.0037582026 -0.0049740514 0.018694497 -338.85799 0 545400 -338.85799 -338.85799 -0.0035501675 -0.0058111768 0.013983163 -0.018822488 -338.85799 0 545407 -338.85799 -338.85799 0.0026129541 0.00032422338 0.013648707 -0.0061340681 -338.85799 0 Loop time of 18.6261 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 = -338.857963408 -338.857992881 -338.857992881 Force two-norm initial, final = 0.0598841 2.34433e-05 Force max component initial, final = 0.0379202 1.62088e-05 Final line search alpha, max atom move = 1 1.62088e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 93.36 Neigh | 0.052314 | 0.052314 | 0.052314 | 0.0 | 0.28 Comm | 0.3301 | 0.3301 | 0.3301 | 0.0 | 1.77 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.01 Other | | 0.8529 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 545407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545407 -338.82409 -338.82409 41.122627 -133.20101 42.021062 214.54783 -338.82409 0 545500 -338.82447 -338.82447 -0.47947281 -5.7874387 3.3695989 0.97942139 -338.82447 0 545600 -338.82447 -338.82447 0.074119301 0.49047261 1.3175121 -1.5856268 -338.82447 0 545700 -338.82447 -338.82447 0.60281249 0.2481479 1.4073506 0.15293902 -338.82447 0 545800 -338.82447 -338.82447 -0.076698178 -0.080767538 0.02054779 -0.16987479 -338.82447 0 545900 -338.82447 -338.82447 0.075006112 -0.1003529 0.26018306 0.065188174 -338.82447 0 546000 -338.82447 -338.82447 0.049846884 0.065730551 0.071651219 0.012158882 -338.82447 0 546100 -338.82447 -338.82447 0.0092860274 0.030756493 -0.0020133735 -0.00088503763 -338.82447 0 546157 -338.82447 -338.82447 0.0016392835 -0.0030711884 0.0008202189 0.0071688201 -338.82447 0 Loop time of 27.6509 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.824089135 -338.824468927 -338.824468927 Force two-norm initial, final = 0.313924 9.76856e-06 Force max component initial, final = 0.254796 8.51301e-06 Final line search alpha, max atom move = 1 8.51301e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.41 | 25.41 | 25.41 | 0.0 | 91.90 Neigh | 0.45281 | 0.45281 | 0.45281 | 0.0 | 1.64 Comm | 0.36811 | 0.36811 | 0.36811 | 0.0 | 1.33 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.15 Other | | 1.377 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546157 -338.7653 -338.7653 72.822418 -223.01631 63.133623 378.34994 -338.7653 0 546200 -338.76632 -338.76632 28.769398 32.970658 -7.049918 60.387453 -338.76632 0 546300 -338.7664 -338.7664 3.1205367 4.8744605 -2.9792331 7.4663829 -338.7664 0 546400 -338.7664 -338.7664 -1.2306236 -0.66088521 -0.60198358 -2.4290019 -338.7664 0 546500 -338.7664 -338.7664 0.3633471 -0.14429096 -0.26411429 1.4984466 -338.7664 0 546600 -338.7664 -338.7664 -0.18241826 -0.016131464 -0.11488064 -0.41624266 -338.7664 0 546700 -338.7664 -338.7664 0.14071684 0.021723668 0.052560473 0.34786639 -338.7664 0 546800 -338.7664 -338.7664 -0.06234294 -0.034742472 -0.024563467 -0.12772288 -338.7664 0 546900 -338.7664 -338.7664 0.002861422 -0.005186851 0.0053290852 0.0084420317 -338.7664 0 547000 -338.7664 -338.7664 -0.00016126758 0.00010714179 -0.00023634153 -0.000354603 -338.7664 0 547100 -338.7664 -338.7664 7.1158689e-06 7.3056912e-06 -2.6583649e-07 1.4307752e-05 -338.7664 0 547200 -338.7664 -338.7664 -4.5237311e-07 -3.4829256e-07 -7.6475109e-07 -2.4407567e-07 -338.7664 0 547300 -338.7664 -338.7664 2.7981505e-08 -6.0645012e-09 4.6502718e-08 4.3506297e-08 -338.7664 0 547305 -338.7664 -338.7664 -1.1245737e-08 -1.4569796e-08 -3.0423204e-09 -1.6125094e-08 -338.7664 0 Loop time of 43.3642 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.765303502 -338.766400688 -338.766400688 Force two-norm initial, final = 0.543706 2.7877e-11 Force max component initial, final = 0.449353 1.91488e-11 Final line search alpha, max atom move = 1 1.91488e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.035 | 39.035 | 39.035 | 0.0 | 90.02 Neigh | 1.3853 | 1.3853 | 1.3853 | 0.0 | 3.19 Comm | 0.96103 | 0.96103 | 0.96103 | 0.0 | 2.22 Output | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.00 Modify | 0.002877 | 0.002877 | 0.002877 | 0.0 | 0.01 Other | | 1.979 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547305 -338.68809 -338.68809 97.424143 -290.93836 79.805344 503.40545 -338.68809 0 547400 -338.68993 -338.68993 -35.08856 -61.769867 -17.499868 -25.995946 -338.68993 0 547500 -338.68997 -338.68997 2.0898955 4.2976751 1.1410733 0.83093804 -338.68997 0 547600 -338.68997 -338.68997 -0.014253302 1.2728411 -0.68844168 -0.62715935 -338.68997 0 547700 -338.68997 -338.68997 -0.013729359 0.14750969 -0.006817316 -0.18188045 -338.68997 0 547800 -338.68997 -338.68997 -0.14563665 -0.15254787 -0.31762472 0.033262625 -338.68997 0 547900 -338.68997 -338.68997 0.0076662067 -0.007461115 -0.024685318 0.055145053 -338.68997 0 548000 -338.68997 -338.68997 0.010874958 -0.0091241415 -0.02066187 0.062410884 -338.68997 0 548100 -338.68997 -338.68997 0.0010203397 -0.0025863947 -0.003888317 0.0095357307 -338.68997 0 548141 -338.68997 -338.68997 -0.0034021732 -0.0041690317 -0.0040797617 -0.0019577262 -338.68997 0 Loop time of 31.7164 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.688088713 -338.689967707 -338.689967707 Force two-norm initial, final = 0.719132 9.71978e-06 Force max component initial, final = 0.59794 4.95408e-06 Final line search alpha, max atom move = 1 4.95408e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.786 | 28.786 | 28.786 | 0.0 | 90.76 Neigh | 0.99017 | 0.99017 | 0.99017 | 0.0 | 3.12 Comm | 0.5747 | 0.5747 | 0.5747 | 0.0 | 1.81 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.01 Other | | 1.363 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 548141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548141 -338.59998 -338.59998 112.72966 -333.78443 89.09067 582.88273 -338.59998 0 548200 -338.60234 -338.60234 -15.87376 26.790928 9.218556 -83.630764 -338.60234 0 548300 -338.60242 -338.60242 -2.7979909 -0.2918331 0.34463009 -8.4467697 -338.60242 0 548400 -338.60242 -338.60242 -0.34004705 1.112151 -0.35725055 -1.7750416 -338.60242 0 548500 -338.60242 -338.60242 0.082932937 0.10130559 0.081657061 0.065836164 -338.60242 0 548600 -338.60242 -338.60242 0.10533855 0.0031352045 -0.16334269 0.47622312 -338.60242 0 548700 -338.60242 -338.60242 -0.15529001 -0.10443519 -0.16137146 -0.20006337 -338.60242 0 548800 -338.60242 -338.60242 -0.033079572 -0.056590321 -0.050031222 0.007382828 -338.60242 0 548900 -338.60242 -338.60242 0.048723738 0.062241374 0.037634248 0.046295593 -338.60242 0 549000 -338.60242 -338.60242 -4.7090481e-05 -0.00081629931 0.0009299919 -0.00025496403 -338.60242 0 549100 -338.60242 -338.60242 6.9597583e-06 8.2913364e-06 6.6440402e-06 5.9438982e-06 -338.60242 0 549108 -338.60242 -338.60242 3.0691965e-05 4.8763718e-05 3.3839116e-05 9.4730625e-06 -338.60242 0 Loop time of 36.382 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.599976875 -338.60242252 -338.60242252 Force two-norm initial, final = 0.830194 7.1558e-08 Force max component initial, final = 0.692442 5.79584e-08 Final line search alpha, max atom move = 1 5.79584e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 90.30 Neigh | 1.2511 | 1.2511 | 1.2511 | 0.0 | 3.44 Comm | 0.80301 | 0.80301 | 0.80301 | 0.0 | 2.21 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.0024245 | 0.0024245 | 0.0024245 | 0.0 | 0.01 Other | | 1.473 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 549108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549108 -338.54585 -338.54585 72.412371 -8.835365 -141.67147 367.74395 -338.54585 0 549200 -338.54679 -338.54679 -0.62712563 -1.7691109 -0.041160067 -0.0711059 -338.54679 0 549300 -338.5468 -338.5468 -0.30794645 -0.59148373 0.50912596 -0.84148157 -338.5468 0 549400 -338.5468 -338.5468 -0.089347268 0.3558234 -0.027475998 -0.5963892 -338.5468 0 549500 -338.5468 -338.5468 -0.13058525 -0.22061487 -0.58132274 0.41018187 -338.5468 0 549600 -338.5468 -338.5468 0.11939946 0.051107242 0.17192482 0.13516631 -338.5468 0 549700 -338.5468 -338.5468 0.0010431116 -0.0026530634 0.0096435738 -0.0038611758 -338.5468 0 549701 -338.5468 -338.5468 0.011534376 0.019304467 -0.0099948981 0.02529356 -338.5468 0 Loop time of 22.26 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.545847275 -338.546797709 -338.546797709 Force two-norm initial, final = 0.485404 4.36936e-05 Force max component initial, final = 0.436945 3.00497e-05 Final line search alpha, max atom move = 1 3.00497e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.173 | 20.173 | 20.173 | 0.0 | 90.63 Neigh | 0.55272 | 0.55272 | 0.55272 | 0.0 | 2.48 Comm | 0.53005 | 0.53005 | 0.53005 | 0.0 | 2.38 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 1.002 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549701 -338.4459 -338.4459 127.03524 -345.16831 63.58572 662.68829 -338.4459 0 549800 -338.44888 -338.44888 15.880205 38.426664 12.672952 -3.4590001 -338.44888 0 549900 -338.44892 -338.44892 0.9781978 0.79929975 1.1984963 0.93679736 -338.44892 0 550000 -338.44892 -338.44892 -0.27594963 -0.58330478 -0.63122395 0.38667985 -338.44892 0 550100 -338.44892 -338.44892 0.004386502 -0.037321777 0.078528896 -0.028047613 -338.44892 0 550200 -338.44892 -338.44892 -0.017209199 0.033570623 -0.063560464 -0.021637756 -338.44892 0 550300 -338.44892 -338.44892 -0.0033435128 -0.0047171023 -0.0021036484 -0.0032097877 -338.44892 0 550400 -338.44892 -338.44892 -0.0033964866 -0.0055496613 -0.0036220193 -0.0010177791 -338.44892 0 550500 -338.44892 -338.44892 5.5262677e-05 0.0007556221 -0.00033606194 -0.00025377213 -338.44892 0 550600 -338.44892 -338.44892 4.292148e-06 4.6564758e-06 1.0153696e-05 -1.9337282e-06 -338.44892 0 550675 -338.44892 -338.44892 -1.1337807e-07 -4.4147577e-08 -1.9570207e-07 -1.0028456e-07 -338.44892 0 Loop time of 36.3234 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.445896806 -338.448916779 -338.448916779 Force two-norm initial, final = 0.920014 3.68203e-10 Force max component initial, final = 0.787467 2.32566e-10 Final line search alpha, max atom move = 1 2.32566e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.077 | 33.077 | 33.077 | 0.0 | 91.06 Neigh | 0.94705 | 0.94705 | 0.94705 | 0.0 | 2.61 Comm | 0.81663 | 0.81663 | 0.81663 | 0.0 | 2.25 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0024266 | 0.0024266 | 0.0024266 | 0.0 | 0.01 Other | | 1.479 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550675 -338.35239 -338.35239 123.11905 -336.30435 62.640631 643.02086 -338.35239 0 550700 -338.35478 -338.35478 26.869696 6.7778653 77.666376 -3.8351517 -338.35478 0 550800 -338.35514 -338.35514 16.529835 15.182017 16.869918 17.537571 -338.35514 0 550900 -338.35515 -338.35515 -1.154329 -3.2070691 -0.29095899 0.035041126 -338.35515 0 551000 -338.35515 -338.35515 0.21554779 0.29086787 0.89524554 -0.53947002 -338.35515 0 551100 -338.35515 -338.35515 -0.12041693 -0.17163439 0.092243807 -0.28186022 -338.35515 0 551200 -338.35515 -338.35515 0.007372463 0.033450155 0.003161959 -0.014494725 -338.35515 0 551300 -338.35515 -338.35515 -0.0040635072 -0.0084296605 -0.0054916361 0.001730775 -338.35515 0 551359 -338.35515 -338.35515 0.014324406 0.012847019 0.01577181 0.014354389 -338.35515 0 Loop time of 26.3847 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.352388376 -338.355152784 -338.355152784 Force two-norm initial, final = 0.893126 2.98108e-05 Force max component initial, final = 0.764258 1.8747e-05 Final line search alpha, max atom move = 1 1.8747e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 88.93 Neigh | 1.2611 | 1.2611 | 1.2611 | 0.0 | 4.78 Comm | 0.66439 | 0.66439 | 0.66439 | 0.0 | 2.52 Output | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.08 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 0.9724 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 551359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551359 -338.26831 -338.26831 110.50703 -308.33149 57.398525 582.45406 -338.26831 0 551400 -338.27038 -338.27038 -0.16380317 -3.4293572 35.512019 -32.574071 -338.27038 0 551500 -338.27053 -338.27053 4.6248707 -1.432583 5.210909 10.096286 -338.27053 0 551600 -338.27055 -338.27055 1.742066 -0.49377 1.0113815 4.7085866 -338.27055 0 551700 -338.27055 -338.27055 0.016880218 0.55762328 -3.2222121 2.7152295 -338.27055 0 551800 -338.27055 -338.27055 -0.23629914 -0.26029893 0.30266225 -0.75126073 -338.27055 0 551900 -338.27055 -338.27055 -0.15503596 -0.45103247 0.032435819 -0.046511236 -338.27055 0 552000 -338.27055 -338.27055 0.28379642 0.38181671 0.32886334 0.14070922 -338.27055 0 552100 -338.27055 -338.27055 0.060914892 0.085127789 0.081107253 0.016509632 -338.27055 0 552200 -338.27055 -338.27055 -0.04459655 -0.14593843 -0.045873568 0.058022352 -338.27055 0 552299 -338.27055 -338.27055 -0.00098874264 0.038575651 0.028966143 -0.070508022 -338.27055 0 Loop time of 36.1515 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.268311022 -338.270550315 -338.270550315 Force two-norm initial, final = 0.811015 0.0001072 Force max component initial, final = 0.692408 8.38071e-05 Final line search alpha, max atom move = 1 8.38071e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.115 | 32.115 | 32.115 | 0.0 | 88.83 Neigh | 1.8572 | 1.8572 | 1.8572 | 0.0 | 5.14 Comm | 0.69363 | 0.69363 | 0.69363 | 0.0 | 1.92 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.01 Other | | 1.483 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552299 -338.19743 -338.19743 93.695899 -263.19175 48.908377 495.37107 -338.19743 0 552300 -338.19758 -338.19758 -61.271941 -91.142288 -18.947867 -73.725669 -338.19758 0 552400 -338.19899 -338.19899 -17.137902 -7.484526 -28.1961 -15.733081 -338.19899 0 552500 -338.19902 -338.19902 -3.423577 1.7051674 -5.6416691 -6.3342293 -338.19902 0 552600 -338.19902 -338.19902 -0.54221374 -0.22317441 0.89923397 -2.3027008 -338.19902 0 552700 -338.19902 -338.19902 -0.071025993 0.43591544 -0.14050773 -0.50848568 -338.19902 0 552800 -338.19902 -338.19902 0.14346589 0.09772624 0.1494918 0.18317963 -338.19902 0 552900 -338.19902 -338.19902 0.10815813 0.14601074 0.13725147 0.041212186 -338.19902 0 553000 -338.19902 -338.19902 0.03498814 -0.021275607 0.0021171402 0.12412289 -338.19902 0 553100 -338.19902 -338.19902 -0.036374849 -0.022922656 -0.0068324546 -0.079369436 -338.19902 0 553200 -338.19902 -338.19902 0.015277779 0.00080186418 0.0059179504 0.039113521 -338.19902 0 553276 -338.19902 -338.19902 0.039181538 0.047254917 0.046037754 0.024251941 -338.19902 0 Loop time of 37.673 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.197425349 -338.199023143 -338.199023143 Force two-norm initial, final = 0.690137 8.6714e-05 Force max component initial, final = 0.588992 5.62055e-05 Final line search alpha, max atom move = 1 5.62055e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.203 | 33.203 | 33.203 | 0.0 | 88.14 Neigh | 1.8427 | 1.8427 | 1.8427 | 0.0 | 4.89 Comm | 0.88838 | 0.88838 | 0.88838 | 0.0 | 2.36 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.736 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553276 -338.14248 -338.14248 72.11201 -206.48294 38.116219 384.70275 -338.14248 0 553300 -338.14334 -338.14334 -6.996126 -7.9451939 -9.0072281 -4.0359561 -338.14334 0 553400 -338.14343 -338.14343 -0.56623985 1.041339 0.59411316 -3.3341717 -338.14343 0 553500 -338.14344 -338.14344 0.42574174 -0.13027659 0.80016508 0.60733673 -338.14344 0 553600 -338.14344 -338.14344 -0.16950001 0.21317392 -0.2005995 -0.52107444 -338.14344 0 553700 -338.14344 -338.14344 -0.046990728 -0.12545195 0.10744202 -0.12296225 -338.14344 0 553800 -338.14344 -338.14344 -0.094265126 0.18580339 -0.083082681 -0.38551608 -338.14344 0 553900 -338.14344 -338.14344 0.030898726 0.01135952 0.040162369 0.041174288 -338.14344 0 553933 -338.14344 -338.14344 0.026589513 0.030480196 0.037525299 0.011763045 -338.14344 0 Loop time of 25.2943 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.142476059 -338.143437532 -338.143437532 Force two-norm initial, final = 0.537183 6.00593e-05 Force max component initial, final = 0.45748 4.46267e-05 Final line search alpha, max atom move = 1 4.46267e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.387 | 22.387 | 22.387 | 0.0 | 88.50 Neigh | 1.2773 | 1.2773 | 1.2773 | 0.0 | 5.05 Comm | 0.55014 | 0.55014 | 0.55014 | 0.0 | 2.17 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.01 Other | | 1.078 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 120 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 : 553933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553933 -338.10528 -338.10528 49.570068 -140.77109 27.316661 262.16464 -338.10528 0 554000 -338.10572 -338.10572 -0.88513081 1.490405 1.7088469 -5.8546444 -338.10572 0 554100 -338.10573 -338.10573 0.83612142 1.2161983 0.3777409 0.91442509 -338.10573 0 554200 -338.10573 -338.10573 0.51921021 1.1093269 -0.22351397 0.67181769 -338.10573 0 554300 -338.10573 -338.10573 -0.40196586 -0.15639292 -1.2285972 0.17909251 -338.10573 0 554400 -338.10573 -338.10573 -0.07932444 -0.076686597 -0.096174709 -0.065112014 -338.10573 0 554500 -338.10573 -338.10573 0.032682024 -0.0009551025 0.052598039 0.046403137 -338.10573 0 554600 -338.10573 -338.10573 -0.033734924 -0.00920471 -0.059216521 -0.032783542 -338.10573 0 554700 -338.10573 -338.10573 -0.0053342346 -0.0067772938 0.0013057291 -0.010531139 -338.10573 0 554800 -338.10573 -338.10573 -0.015922441 -0.021684642 -0.016348602 -0.0097340777 -338.10573 0 554900 -338.10573 -338.10573 -0.0037667796 -0.003178533 -0.0095997927 0.001477987 -338.10573 0 555000 -338.10573 -338.10573 0.013969351 0.012891122 0.013917382 0.015099548 -338.10573 0 555100 -338.10573 -338.10573 5.3802448e-06 1.0657256e-05 -1.0386179e-08 5.4938647e-06 -338.10573 0 555199 -338.10573 -338.10573 -4.3946518e-09 -3.0883466e-08 7.2821154e-08 -5.5121643e-08 -338.10573 0 Loop time of 46.2475 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.105283905 -338.105731131 -338.105731131 Force two-norm initial, final = 0.366227 1.15391e-10 Force max component initial, final = 0.311799 8.66114e-11 Final line search alpha, max atom move = 1 8.66114e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.184 | 43.184 | 43.184 | 0.0 | 93.38 Neigh | 0.31575 | 0.31575 | 0.31575 | 0.0 | 0.68 Comm | 0.71469 | 0.71469 | 0.71469 | 0.0 | 1.55 Output | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.05 Modify | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 0.01 Other | | 2.009 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555199 -338.08702 -338.08702 22.4658 -71.648717 12.272943 126.77317 -338.08702 0 555200 -338.08703 -338.08703 -15.663021 -21.726242 -3.220016 -22.042805 -338.08703 0 555300 -338.08714 -338.08714 -0.10791235 -1.1239108 0.33033268 0.46984107 -338.08714 0 555400 -338.08714 -338.08714 0.095077462 1.7256254 -0.72511818 -0.71527487 -338.08714 0 555500 -338.08714 -338.08714 0.034039415 -0.045488184 0.20145909 -0.053852657 -338.08714 0 555600 -338.08714 -338.08714 -0.067443326 -0.10808349 -0.047568897 -0.046677588 -338.08714 0 555700 -338.08714 -338.08714 -0.058014504 -0.066410411 -0.041208165 -0.066424936 -338.08714 0 555800 -338.08714 -338.08714 -0.0037698948 -0.018435682 -0.016682653 0.023808651 -338.08714 0 555808 -338.08714 -338.08714 -0.02417344 -0.033603944 -0.015238451 -0.023677926 -338.08714 0 Loop time of 22.5259 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.087024052 -338.087138539 -338.087138539 Force two-norm initial, final = 0.179488 5.9229e-05 Force max component initial, final = 0.150787 3.9973e-05 Final line search alpha, max atom move = 1 3.9973e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.833 | 20.833 | 20.833 | 0.0 | 92.49 Neigh | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.17 Comm | 0.46265 | 0.46265 | 0.46265 | 0.0 | 2.05 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.9655 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555808 -338.08821 -338.08821 -1.6591141 4.2568265 -1.1848267 -8.0493423 -338.08821 0 555900 -338.08822 -338.08822 -1.533155 -1.8962814 -2.5369174 -0.16626623 -338.08822 0 556000 -338.08822 -338.08822 0.12778937 1.7890588 -1.6649043 0.25921356 -338.08822 0 556100 -338.08822 -338.08822 0.057021729 0.10941924 -0.34095649 0.40260244 -338.08822 0 556166 -338.08822 -338.08822 0.0024135394 0.018599083 0.017265695 -0.02862416 -338.08822 0 Loop time of 13.2001 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.08820627 -338.088216269 -338.088216269 Force two-norm initial, final = 0.0170177 6.67884e-05 Force max component initial, final = 0.00957449 3.40478e-05 Final line search alpha, max atom move = 1 3.40478e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.351 | 12.351 | 12.351 | 0.0 | 93.57 Neigh | 0.044688 | 0.044688 | 0.044688 | 0.0 | 0.34 Comm | 0.26973 | 0.26973 | 0.26973 | 0.0 | 2.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.5337 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556166 -338.1088 -338.1088 -28.785963 72.812527 -14.954486 -144.21593 -338.1088 0 556200 -338.10894 -338.10894 -0.59670886 3.8767014 -3.5378441 -2.1289838 -338.10894 0 556300 -338.10894 -338.10894 -0.42817383 -0.46357334 0.1826492 -1.0035974 -338.10894 0 556400 -338.10894 -338.10894 0.18966379 0.15359441 0.18131245 0.23408449 -338.10894 0 556500 -338.10894 -338.10894 -0.052221904 -0.077977337 -0.11382013 0.035131752 -338.10894 0 556600 -338.10894 -338.10894 -0.01624067 -0.057176492 -0.004157352 0.012611834 -338.10894 0 556700 -338.10894 -338.10894 -0.0013603278 -8.7067225e-05 -0.0022401179 -0.0017537984 -338.10894 0 556800 -338.10894 -338.10894 0.0099433037 0.012574375 0.0057454224 0.011510114 -338.10894 0 556900 -338.10894 -338.10894 -3.9677312e-05 -6.7770125e-05 -6.577382e-05 1.4512007e-05 -338.10894 0 557000 -338.10894 -338.10894 6.8131498e-08 7.5663519e-08 6.1035647e-08 6.7695328e-08 -338.10894 0 557083 -338.10894 -338.10894 -1.3422404e-08 -2.2726228e-08 -4.3668055e-09 -1.3174178e-08 -338.10894 0 Loop time of 33.6051 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.108801837 -338.108942993 -338.108942993 Force two-norm initial, final = 0.199126 3.66371e-11 Force max component initial, final = 0.171541 2.70295e-11 Final line search alpha, max atom move = 1 2.70295e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.362 | 31.362 | 31.362 | 0.0 | 93.32 Neigh | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.53 Comm | 0.61796 | 0.61796 | 0.61796 | 0.0 | 1.84 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.018536 | 0.018536 | 0.018536 | 0.0 | 0.06 Other | | 1.429 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557083 -338.14819 -338.14819 -51.830395 143.62084 -28.092084 -271.01994 -338.14819 0 557100 -338.14859 -338.14859 15.317485 22.677019 -0.42687749 23.702312 -338.14859 0 557200 -338.14867 -338.14867 -1.3872846 0.13930195 -2.4013428 -1.8998131 -338.14867 0 557300 -338.14867 -338.14867 -0.13908729 0.022171405 -0.064105393 -0.37532787 -338.14867 0 557400 -338.14867 -338.14867 0.031103756 -0.0012415224 -0.072767948 0.16732074 -338.14867 0 557500 -338.14867 -338.14867 0.0073160835 0.05525056 0.025839985 -0.059142295 -338.14867 0 557600 -338.14867 -338.14867 0.015098668 -0.049687724 0.01650768 0.078476048 -338.14867 0 557700 -338.14867 -338.14867 -0.02350594 -0.030553314 -0.030158085 -0.0098064213 -338.14867 0 557800 -338.14867 -338.14867 0.011420224 0.033125592 -0.021338786 0.022473866 -338.14867 0 557872 -338.14867 -338.14867 -0.0023835635 -0.0046175643 -0.0046414116 0.0021082852 -338.14867 0 Loop time of 29.4091 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.148185204 -338.148673147 -338.148673147 Force two-norm initial, final = 0.377482 1.09835e-05 Force max component initial, final = 0.322355 5.52032e-06 Final line search alpha, max atom move = 1 5.52032e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.081 | 27.081 | 27.081 | 0.0 | 92.08 Neigh | 0.59979 | 0.59979 | 0.59979 | 0.0 | 2.04 Comm | 0.32651 | 0.32651 | 0.32651 | 0.0 | 1.11 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.14 Other | | 1.359 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557872 -338.20511 -338.20511 -73.675414 206.36998 -40.356216 -387.04001 -338.20511 0 557900 -338.206 -338.206 -1.5655016 51.030836 -34.575176 -21.152164 -338.206 0 558000 -338.20612 -338.20612 -1.8610354 0.66111785 -11.158531 4.9143069 -338.20612 0 558100 -338.20612 -338.20612 -0.47956826 0.085679894 -1.3028401 -0.22154459 -338.20612 0 558200 -338.20612 -338.20612 -0.14458786 -0.2787853 -0.059382302 -0.095595961 -338.20612 0 558300 -338.20612 -338.20612 -0.0049876967 0.009692507 0.026030265 -0.050685862 -338.20612 0 558400 -338.20612 -338.20612 0.007881953 0.0041096024 -0.017953222 0.037489478 -338.20612 0 558442 -338.20612 -338.20612 -0.0011640644 0.00065168363 -0.0011572128 -0.0029866641 -338.20612 0 Loop time of 21.6066 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.20511479 -338.206120507 -338.206120507 Force two-norm initial, final = 0.539755 4.90738e-06 Force max component initial, final = 0.460309 3.55234e-06 Final line search alpha, max atom move = 1 3.55234e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 90.12 Neigh | 0.85392 | 0.85392 | 0.85392 | 0.0 | 3.95 Comm | 0.45959 | 0.45959 | 0.45959 | 0.0 | 2.13 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.18 Other | | 0.7827 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 558442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558442 -338.27763 -338.27763 -93.423034 258.26142 -50.124169 -488.40636 -338.27763 0 558500 -338.27918 -338.27918 -16.94829 -4.6175271 -6.8720901 -39.355253 -338.27918 0 558600 -338.27925 -338.27925 0.3022002 2.1349473 -2.4649181 1.2365714 -338.27925 0 558700 -338.27925 -338.27925 -0.59136836 1.7510815 -3.4006047 -0.12458185 -338.27925 0 558800 -338.27925 -338.27925 0.069210745 0.030705954 0.67167136 -0.49474508 -338.27925 0 558900 -338.27925 -338.27925 -0.063529957 -0.082600806 -0.057723305 -0.050265761 -338.27925 0 559000 -338.27925 -338.27925 -0.037769918 0.013856979 -0.044416552 -0.082750181 -338.27925 0 559100 -338.27925 -338.27925 -0.00063485284 0.0059492768 0.012419172 -0.020273008 -338.27925 0 559200 -338.27925 -338.27925 4.4909675e-06 0.00052575389 -0.00049883517 -1.3445816e-05 -338.27925 0 559300 -338.27925 -338.27925 -1.483186e-07 -2.9997228e-07 3.6919762e-09 -1.486755e-07 -338.27925 0 559400 -338.27925 -338.27925 9.5647257e-09 2.2496308e-08 5.2262023e-10 5.6752484e-09 -338.27925 0 559462 -338.27925 -338.27925 5.5760604e-10 1.7306943e-09 1.0545038e-08 -1.0602914e-08 -338.27925 0 Loop time of 38.4044 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.277631574 -338.279253316 -338.279253316 Force two-norm initial, final = 0.67979 1.82898e-11 Force max component initial, final = 0.58079 1.26099e-11 Final line search alpha, max atom move = 1 1.26099e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.849 | 34.849 | 34.849 | 0.0 | 90.74 Neigh | 0.91301 | 0.91301 | 0.91301 | 0.0 | 2.38 Comm | 0.77513 | 0.77513 | 0.77513 | 0.0 | 2.02 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.022906 | 0.022906 | 0.022906 | 0.0 | 0.06 Other | | 1.844 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559462 -338.36287 -338.36287 -107.02091 299.1542 -56.486693 -563.73025 -338.36287 0 559500 -338.36489 -338.36489 12.536927 -47.507655 36.314499 48.803938 -338.36489 0 559600 -338.36509 -338.36509 -8.0917394 -1.847296 -14.943231 -7.4846907 -338.36509 0 559700 -338.36509 -338.36509 -0.58177392 -0.51881327 2.0939333 -3.3204418 -338.36509 0 559800 -338.36509 -338.36509 0.34398984 -0.15533781 0.32623643 0.8610709 -338.36509 0 559900 -338.36509 -338.36509 0.27642667 0.32764456 0.31971474 0.1819207 -338.36509 0 560000 -338.36509 -338.36509 0.21902999 0.20223212 0.20932202 0.24553583 -338.36509 0 560100 -338.36509 -338.36509 0.030328365 0.046536034 0.039823298 0.0046257622 -338.36509 0 560200 -338.36509 -338.36509 0.00045663505 -0.005448669 0.018765747 -0.011947173 -338.36509 0 560300 -338.36509 -338.36509 3.2913791e-07 -2.981028e-07 3.1526252e-07 9.7025399e-07 -338.36509 0 560400 -338.36509 -338.36509 -1.8604821e-07 -2.4341406e-07 -1.0181466e-07 -2.1291591e-07 -338.36509 0 560475 -338.36509 -338.36509 -1.5421803e-08 -2.4359527e-08 -6.0400044e-09 -1.5865876e-08 -338.36509 0 Loop time of 37.9698 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.36287446 -338.36509463 -338.36509463 Force two-norm initial, final = 0.785365 4.69116e-11 Force max component initial, final = 0.670254 2.89502e-11 Final line search alpha, max atom move = 1 2.89502e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.779 | 34.779 | 34.779 | 0.0 | 91.60 Neigh | 0.82894 | 0.82894 | 0.82894 | 0.0 | 2.18 Comm | 0.662 | 0.662 | 0.662 | 0.0 | 1.74 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.00 Modify | 0.0024931 | 0.0024931 | 0.0024931 | 0.0 | 0.01 Other | | 1.697 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 560475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560475 -338.45693 -338.45693 -118.50547 320.80759 -59.693431 -616.63055 -338.45693 0 560500 -338.45937 -338.45937 -13.693581 26.020196 7.378093 -74.479031 -338.45937 0 560600 -338.4596 -338.4596 1.7255127 -3.1167556 7.1832428 1.1100508 -338.4596 0 560700 -338.45962 -338.45962 -1.1928661 -3.0685325 -2.7453505 2.2352847 -338.45962 0 560800 -338.45962 -338.45962 1.3226488 1.2292003 0.84869907 1.890047 -338.45962 0 560900 -338.45962 -338.45962 0.36924828 -0.18362455 0.38729159 0.90407779 -338.45962 0 561000 -338.45962 -338.45962 -0.029892805 0.1405217 0.035823613 -0.26602373 -338.45962 0 561100 -338.45962 -338.45962 0.047008883 0.0846206 0.1908576 -0.13445156 -338.45962 0 561200 -338.45962 -338.45962 -0.022293722 0.027952983 0.01492531 -0.10975946 -338.45962 0 561300 -338.45962 -338.45962 0.0084862241 0.0039999854 0.0094821691 0.011976518 -338.45962 0 561400 -338.45962 -338.45962 0.00098227988 0.00010250018 0.0020403512 0.00080398826 -338.45962 0 561500 -338.45962 -338.45962 8.6393404e-08 8.4279874e-08 9.0488598e-08 8.4411741e-08 -338.45962 0 561549 -338.45962 -338.45962 -4.0445603e-08 -1.6663123e-08 1.1741107e-07 -2.2208476e-07 -338.45962 0 Loop time of 41.0014 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.456926064 -338.459624141 -338.459624141 Force two-norm initial, final = 0.855327 3.23558e-10 Force max component initial, final = 0.733018 2.64045e-10 Final line search alpha, max atom move = 1 2.64045e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.773 | 36.773 | 36.773 | 0.0 | 89.69 Neigh | 1.627 | 1.627 | 1.627 | 0.0 | 3.97 Comm | 0.62774 | 0.62774 | 0.62774 | 0.0 | 1.53 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0026803 | 0.0026803 | 0.0026803 | 0.0 | 0.01 Other | | 1.97 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 140 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 : 561549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561549 -338.55474 -338.55474 -119.80693 328.40668 -58.97172 -628.85576 -338.55474 0 561600 -338.55751 -338.55751 -31.188493 -53.509979 -26.754412 -13.30109 -338.55751 0 561700 -338.55764 -338.55764 0.40961905 0.076806384 -1.7610067 2.9130575 -338.55764 0 561800 -338.55764 -338.55764 -0.21343018 0.34240058 0.042789635 -1.0254808 -338.55764 0 561900 -338.55764 -338.55764 -0.26343549 -0.35395828 -0.34915864 -0.087189554 -338.55764 0 562000 -338.55764 -338.55764 0.2473104 0.10062256 0.05546865 0.58583998 -338.55764 0 562100 -338.55764 -338.55764 0.04290665 0.44666155 0.23283642 -0.55077802 -338.55764 0 562200 -338.55764 -338.55764 -0.0043137964 -0.015485502 0.027769665 -0.025225552 -338.55764 0 562300 -338.55764 -338.55764 -0.00060977464 -0.002963726 9.1044144e-05 0.0010433579 -338.55764 0 562400 -338.55764 -338.55764 -2.9440193e-06 3.1233936e-06 -7.6615797e-06 -4.2938719e-06 -338.55764 0 562500 -338.55764 -338.55764 5.7013849e-08 5.3320727e-08 -4.193474e-09 1.2191429e-07 -338.55764 0 562600 -338.55764 -338.55764 -1.1303542e-08 1.7234839e-08 -1.1820929e-08 -3.9324536e-08 -338.55764 0 562624 -338.55764 -338.55764 7.0016605e-10 4.7969998e-09 -2.4335423e-10 -2.4531474e-09 -338.55764 0 Loop time of 40.5999 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.554739363 -338.557642807 -338.557642807 Force two-norm initial, final = 0.873219 8.51071e-12 Force max component initial, final = 0.747403 5.69833e-12 Final line search alpha, max atom move = 1 5.69833e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.921 | 36.921 | 36.921 | 0.0 | 90.94 Neigh | 0.87743 | 0.87743 | 0.87743 | 0.0 | 2.16 Comm | 0.65695 | 0.65695 | 0.65695 | 0.0 | 1.62 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.06 Other | | 2.121 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562624 -338.65008 -338.65008 -116.44138 310.69203 -54.048174 -605.968 -338.65008 0 562700 -338.6528 -338.6528 -16.93355 1.2094893 -56.875464 4.8653258 -338.6528 0 562800 -338.65283 -338.65283 1.3705185 1.2200746 3.0418657 -0.15038481 -338.65283 0 562900 -338.65283 -338.65283 0.21553422 -0.14361655 0.25149128 0.53872794 -338.65283 0 563000 -338.65283 -338.65283 0.013427244 -0.0080664463 0.11652588 -0.068177702 -338.65283 0 563100 -338.65283 -338.65283 -0.12793442 -0.13782461 -0.10034784 -0.14563083 -338.65283 0 563200 -338.65283 -338.65283 -0.010133016 -0.0030362468 -0.01086324 -0.01649956 -338.65283 0 563300 -338.65283 -338.65283 -0.04890369 -0.049432767 -0.013817827 -0.083460476 -338.65283 0 563400 -338.65283 -338.65283 0.0048885639 0.0026247673 0.0074581463 0.0045827781 -338.65283 0 563500 -338.65283 -338.65283 0.00044086417 0.00064990412 -0.00062235029 0.0012950387 -338.65283 0 563600 -338.65283 -338.65283 5.8652775e-05 0.00020517071 -0.00013087558 0.0001016632 -338.65283 0 563700 -338.65283 -338.65283 8.3172331e-06 2.2763606e-05 -5.7644249e-06 7.9525185e-06 -338.65283 0 563800 -338.65283 -338.65283 -6.2429478e-08 -1.3003377e-07 -1.6160061e-09 -5.5638654e-08 -338.65283 0 563900 -338.65283 -338.65283 3.2434877e-09 -1.0993581e-09 1.0341067e-08 4.8875428e-10 -338.65283 0 563965 -338.65283 -338.65283 1.4037679e-09 -3.4922234e-09 1.5879165e-08 -8.1756379e-09 -338.65283 0 Loop time of 50.3228 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.650076522 -338.65282642 -338.65282642 Force two-norm initial, final = 0.838266 2.42371e-11 Force max component initial, final = 0.720049 1.88674e-11 Final line search alpha, max atom move = 1 1.88674e-11 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.161 | 46.161 | 46.161 | 0.0 | 91.73 Neigh | 0.97889 | 0.97889 | 0.97889 | 0.0 | 1.95 Comm | 0.90296 | 0.90296 | 0.90296 | 0.0 | 1.79 Output | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.00 Modify | 0.04403 | 0.04403 | 0.04403 | 0.0 | 0.09 Other | | 2.235 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 563965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563965 -338.73581 -338.73581 -103.29518 269.50017 -41.972893 -537.41281 -338.73581 0 564000 -338.73784 -338.73784 47.079887 25.200816 53.412818 62.626029 -338.73784 0 564100 -338.73802 -338.73802 5.8382162 9.2727328 12.923587 -4.6816713 -338.73802 0 564200 -338.73803 -338.73803 -1.708629 -2.1587384 -2.7912032 -0.17594527 -338.73803 0 564300 -338.73804 -338.73804 1.7532428 3.1067603 1.3060743 0.84689362 -338.73804 0 564400 -338.73804 -338.73804 -0.084395515 0.39355268 -0.044564982 -0.60217424 -338.73804 0 564500 -338.73804 -338.73804 -0.35111154 -0.277991 -0.49760283 -0.2777408 -338.73804 0 564600 -338.73804 -338.73804 -0.088881987 -0.0010255945 -0.07243252 -0.19318785 -338.73804 0 564700 -338.73804 -338.73804 0.13770613 0.13469161 0.20326521 0.075161578 -338.73804 0 564800 -338.73804 -338.73804 0.0073073024 0.029197201 0.00051560154 -0.0077908954 -338.73804 0 564900 -338.73804 -338.73804 -0.00096032191 -0.0029051279 -0.0013433393 0.0013675015 -338.73804 0 565000 -338.73804 -338.73804 0.00079974845 0.0017641428 0.0018810061 -0.0012459036 -338.73804 0 565100 -338.73804 -338.73804 4.3128531e-08 -9.5229784e-07 1.0806488e-06 1.034622e-09 -338.73804 0 565200 -338.73804 -338.73804 -2.69416e-08 3.7028566e-08 -9.9365499e-08 -1.8487866e-08 -338.73804 0 565218 -338.73804 -338.73804 -2.4657026e-09 -3.6230813e-10 -4.2910029e-09 -2.7437966e-09 -338.73804 0 Loop time of 48.2051 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.735813073 -338.738036132 -338.738036132 Force two-norm initial, final = 0.740115 9.20791e-12 Force max component initial, final = 0.638469 5.09759e-12 Final line search alpha, max atom move = 1 5.09759e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.933 | 42.933 | 42.933 | 0.0 | 89.06 Neigh | 1.8337 | 1.8337 | 1.8337 | 0.0 | 3.80 Comm | 1.2357 | 1.2357 | 1.2357 | 0.0 | 2.56 Output | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.00 Modify | 0.0032787 | 0.0032787 | 0.0032787 | 0.0 | 0.01 Other | | 2.198 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565218 -338.80455 -338.80455 -80.299005 207.48077 -24.356729 -424.02106 -338.80455 0 565300 -338.80596 -338.80596 -5.6554178 -2.0719056 -14.865196 -0.029151873 -338.80596 0 565400 -338.80597 -338.80597 -1.2168426 0.078527913 -2.4292196 -1.2998362 -338.80597 0 565500 -338.80597 -338.80597 1.387187 1.2470429 0.86353002 2.0509882 -338.80597 0 565600 -338.80597 -338.80597 0.22629293 0.21350493 0.14876553 0.31660833 -338.80597 0 565700 -338.80597 -338.80597 0.0020891636 0.0033887124 0.030335182 -0.027456404 -338.80597 0 565800 -338.80597 -338.80597 -0.0028800866 0.00037991821 -0.0060467196 -0.0029734583 -338.80597 0 565900 -338.80597 -338.80597 0.003935206 -0.00082085616 0.0071095773 0.0055168969 -338.80597 0 566000 -338.80597 -338.80597 6.2478303e-09 5.5099958e-08 2.6097582e-07 -2.9733229e-07 -338.80597 0 566100 -338.80597 -338.80597 -7.5732218e-08 -1.7091698e-07 6.3823742e-08 -1.2010342e-07 -338.80597 0 566133 -338.80597 -338.80597 -5.9293343e-09 -3.1040894e-08 3.8220224e-08 -2.4967333e-08 -338.80597 0 Loop time of 34.361 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.804549057 -338.805972229 -338.805972229 Force two-norm initial, final = 0.581182 6.58293e-11 Force max component initial, final = 0.503673 4.53977e-11 Final line search alpha, max atom move = 1 4.53977e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 92.15 Neigh | 0.49242 | 0.49242 | 0.49242 | 0.0 | 1.43 Comm | 0.80372 | 0.80372 | 0.80372 | 0.0 | 2.34 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.043307 | 0.043307 | 0.043307 | 0.0 | 0.13 Other | | 1.357 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 566133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566133 -338.84958 -338.84958 -52.282634 120.87295 -2.2340301 -275.48683 -338.84958 0 566200 -338.85017 -338.85017 -0.78830542 -5.1157132 2.1402438 0.61055317 -338.85017 0 566300 -338.85019 -338.85019 1.0418502 2.4193329 -1.2172006 1.9234182 -338.85019 0 566400 -338.8502 -338.8502 0.69233592 2.0660818 2.4547208 -2.4437949 -338.8502 0 566500 -338.8502 -338.8502 0.28031017 -0.042298862 0.2275043 0.65572508 -338.8502 0 566600 -338.8502 -338.8502 -0.20402827 -0.27262449 -0.23536333 -0.10409698 -338.8502 0 566700 -338.8502 -338.8502 -0.038594 -0.034513615 -0.066231424 -0.015036962 -338.8502 0 566800 -338.8502 -338.8502 -0.0021284075 -0.00037399032 -0.0080585505 0.0020473182 -338.8502 0 566900 -338.8502 -338.8502 2.2112559e-07 -0.00070701414 0.0001690397 0.00053863782 -338.8502 0 566946 -338.8502 -338.8502 -3.7851893e-07 -9.6252447e-07 -1.0954625e-06 9.2243019e-07 -338.8502 0 Loop time of 30.7118 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.8495817 -338.850197268 -338.850197268 Force two-norm initial, final = 0.370764 2.06238e-09 Force max component initial, final = 0.327197 1.30103e-09 Final line search alpha, max atom move = 1 1.30103e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.952 | 27.952 | 27.952 | 0.0 | 91.01 Neigh | 0.84148 | 0.84148 | 0.84148 | 0.0 | 2.74 Comm | 0.58485 | 0.58485 | 0.58485 | 0.0 | 1.90 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 0.01 Other | | 1.331 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566946 -338.86624 -338.86624 -19.264716 19.601721 23.501457 -100.89733 -338.86624 0 567000 -338.86633 -338.86633 -0.47841439 -2.1645748 -0.046696521 0.77602818 -338.86633 0 567100 -338.86634 -338.86634 0.62305974 -0.79572586 1.4893806 1.1755244 -338.86634 0 567200 -338.86634 -338.86634 0.78433113 -0.446438 0.66716891 2.1322625 -338.86634 0 567300 -338.86634 -338.86634 -0.10795071 -0.095440277 -0.14566889 -0.082742963 -338.86634 0 567400 -338.86634 -338.86634 -0.017185731 -0.037618222 -0.086892454 0.072953482 -338.86634 0 567500 -338.86634 -338.86634 0.027137851 0.047854753 -0.041122937 0.074681738 -338.86634 0 567600 -338.86634 -338.86634 0.0047430525 0.00071154094 0.008912929 0.0046046876 -338.86634 0 567700 -338.86634 -338.86634 -0.00023493011 -0.0003032276 -0.00017124821 -0.00023031452 -338.86634 0 567800 -338.86634 -338.86634 1.8868989e-07 1.4128097e-07 1.401695e-07 2.8461919e-07 -338.86634 0 567872 -338.86634 -338.86634 1.3483336e-09 1.3256069e-09 2.0497157e-09 6.6967817e-10 -338.86634 0 Loop time of 34.2203 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866239152 -338.866337744 -338.866337744 Force two-norm initial, final = 0.131463 6.24946e-12 Force max component initial, final = 0.119827 2.43417e-12 Final line search alpha, max atom move = 1 2.43417e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.052 | 32.052 | 32.052 | 0.0 | 93.66 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.34 Comm | 0.33792 | 0.33792 | 0.33792 | 0.0 | 0.99 Output | 0.037217 | 0.037217 | 0.037217 | 0.0 | 0.11 Modify | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.01 Other | | 1.673 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567872 -338.85299 -338.85299 16.099177 -85.182504 47.906158 85.573878 -338.85299 0 567900 -338.85306 -338.85306 0.18080025 0.23533925 -2.2613234 2.5683849 -338.85306 0 568000 -338.85307 -338.85307 -0.5285347 0.22815902 -1.6547769 -0.15898626 -338.85307 0 568100 -338.85307 -338.85307 0.77916367 1.0721556 -0.2770435 1.5423789 -338.85307 0 568200 -338.85307 -338.85307 0.067861646 0.20742918 0.22178613 -0.22563038 -338.85307 0 568300 -338.85307 -338.85307 0.1813443 -0.031427995 0.032384342 0.54307655 -338.85307 0 568400 -338.85307 -338.85307 -0.0090914131 -0.12304689 -0.15821959 0.25399224 -338.85307 0 568500 -338.85307 -338.85307 0.061957901 0.15269601 0.18653045 -0.15335276 -338.85307 0 568600 -338.85307 -338.85307 -0.023553059 -0.048268587 0.055871356 -0.078261946 -338.85307 0 568700 -338.85307 -338.85307 -0.0086440007 -0.043333414 0.0052190515 0.012182361 -338.85307 0 568800 -338.85307 -338.85307 -0.016088843 -0.0093455246 -0.029750067 -0.0091709384 -338.85307 0 568900 -338.85307 -338.85307 -0.00427848 -0.0054808522 -0.0035779771 -0.0037766109 -338.85307 0 569000 -338.85307 -338.85307 0.0010110594 0.0034945107 -0.0047994833 0.0043381509 -338.85307 0 569100 -338.85307 -338.85307 1.7898948e-05 0.00011097606 -2.9321795e-05 -2.7957418e-05 -338.85307 0 569200 -338.85307 -338.85307 4.5708531e-08 1.2905995e-07 -5.3550939e-09 1.342074e-08 -338.85307 0 569213 -338.85307 -338.85307 -2.2418068e-07 -4.2139299e-07 -1.6392806e-07 -8.7220989e-08 -338.85307 0 Loop time of 49.5209 on 1 procs for 1341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.852989331 -338.85307096 -338.85307096 Force two-norm initial, final = 0.158268 5.51787e-10 Force max component initial, final = 0.101626 5.00494e-10 Final line search alpha, max atom move = 1 5.00494e-10 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.094 | 46.094 | 46.094 | 0.0 | 93.08 Neigh | 0.23017 | 0.23017 | 0.23017 | 0.0 | 0.46 Comm | 1.0616 | 1.0616 | 1.0616 | 0.0 | 2.14 Output | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.00 Modify | 0.023968 | 0.023968 | 0.023968 | 0.0 | 0.05 Other | | 2.111 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 569213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569213 -338.81197 -338.81197 49.680709 -182.69814 72.255591 259.48467 -338.81197 0 569300 -338.81251 -338.81251 -0.16609602 0.78268 -0.52915831 -0.75180975 -338.81251 0 569400 -338.81252 -338.81252 -0.14295142 -1.0084118 -1.0758529 1.6554104 -338.81252 0 569500 -338.81252 -338.81252 -0.62042059 -0.3740983 -0.76250487 -0.72465859 -338.81252 0 569600 -338.81252 -338.81252 -0.028647084 -0.0036566295 -0.036464227 -0.045820396 -338.81252 0 569624 -338.81252 -338.81252 -0.0033268062 -0.0020298535 -0.0042109124 -0.0037396526 -338.81252 0 Loop time of 15.5776 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.811966658 -338.812520672 -338.812520672 Force two-norm initial, final = 0.39778 1.14777e-05 Force max component initial, final = 0.308166 5.00077e-06 Final line search alpha, max atom move = 1 5.00077e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 90.70 Neigh | 0.46413 | 0.46413 | 0.46413 | 0.0 | 2.98 Comm | 0.2269 | 0.2269 | 0.2269 | 0.0 | 1.46 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.017425 | 0.017425 | 0.017425 | 0.0 | 0.11 Other | | 0.7395 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 569624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569624 -338.74837 -338.74837 77.97536 -263.5741 89.30941 408.19077 -338.74837 0 569700 -338.74964 -338.74964 -3.6588926 4.6426797 -7.8398477 -7.7795098 -338.74964 0 569800 -338.74965 -338.74965 0.43719196 0.52234533 1.2495769 -0.46034638 -338.74965 0 569900 -338.74965 -338.74965 -0.25616173 -0.85379006 -1.0274597 1.1127646 -338.74965 0 570000 -338.74965 -338.74965 -0.089031958 0.05622933 -0.016395838 -0.30692937 -338.74965 0 570100 -338.74965 -338.74965 -0.086971693 -0.028948709 -0.11589875 -0.11606762 -338.74965 0 570200 -338.74965 -338.74965 -0.033494642 -0.014328479 -0.054379631 -0.031775817 -338.74965 0 570300 -338.74965 -338.74965 -0.03969448 -0.094103495 -0.043454693 0.018474747 -338.74965 0 570400 -338.74965 -338.74965 0.051249363 0.029920226 0.064773628 0.059054234 -338.74965 0 570500 -338.74965 -338.74965 -0.013664988 -0.053268283 -0.0060567565 0.018330076 -338.74965 0 570600 -338.74965 -338.74965 -0.013278336 -0.019613632 -0.012550843 -0.0076705323 -338.74965 0 570700 -338.74965 -338.74965 -0.003889362 -0.034416427 0.010331266 0.012417075 -338.74965 0 570800 -338.74965 -338.74965 7.7228995e-06 4.1733329e-06 4.3233011e-06 1.4672064e-05 -338.74965 0 570900 -338.74965 -338.74965 -8.8272886e-09 -4.407604e-09 -1.3185817e-08 -8.8884445e-09 -338.74965 0 570913 -338.74965 -338.74965 2.5208006e-08 3.7684338e-08 -1.3293958e-08 5.1233639e-08 -338.74965 0 Loop time of 48.0663 on 1 procs for 1289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.748368759 -338.749654594 -338.749654594 Force two-norm initial, final = 0.604381 7.93178e-11 Force max component initial, final = 0.484805 6.08414e-11 Final line search alpha, max atom move = 1 6.08414e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.301 | 44.301 | 44.301 | 0.0 | 92.17 Neigh | 0.6918 | 0.6918 | 0.6918 | 0.0 | 1.44 Comm | 0.79939 | 0.79939 | 0.79939 | 0.0 | 1.66 Output | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.00 Modify | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.05 Other | | 2.249 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570913 -338.66924 -338.66924 101.00735 -317.99956 102.08345 518.93815 -338.66924 0 571000 -338.67117 -338.67117 0.46097742 3.509628 -4.1237993 1.9971035 -338.67117 0 571100 -338.67122 -338.67122 -0.052270086 0.72323167 0.97595701 -1.8559989 -338.67122 0 571200 -338.67122 -338.67122 0.25559827 0.010765475 0.86676737 -0.11073804 -338.67122 0 571300 -338.67122 -338.67122 0.03722999 0.15275581 -0.057746026 0.016680186 -338.67122 0 571400 -338.67122 -338.67122 0.01094617 0.03975467 -0.010846796 0.0039306365 -338.67122 0 571484 -338.67122 -338.67122 8.3560302e-05 0.0051076773 0.0017583533 -0.0066153497 -338.67122 0 Loop time of 21.8388 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.669239977 -338.671224254 -338.671224254 Force two-norm initial, final = 0.755167 1.24673e-05 Force max component initial, final = 0.616408 7.85664e-06 Final line search alpha, max atom move = 1 7.85664e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 90.35 Neigh | 0.85772 | 0.85772 | 0.85772 | 0.0 | 3.93 Comm | 0.40407 | 0.40407 | 0.40407 | 0.0 | 1.85 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 0.8448 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 571484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571484 -338.58215 -338.58215 111.40917 -350.00123 107.12094 577.1078 -338.58215 0 571500 -338.58412 -338.58412 21.276381 42.396486 -3.2454789 24.678137 -338.58412 0 571600 -338.58455 -338.58455 -1.310808 -2.3114559 -2.192434 0.57146604 -338.58455 0 571700 -338.58456 -338.58456 0.26981563 0.10679274 0.16957725 0.53307691 -338.58456 0 571800 -338.58456 -338.58456 -0.1752119 -0.71434825 0.041512475 0.14720008 -338.58456 0 571900 -338.58456 -338.58456 0.0071875702 -0.047655194 0.099892031 -0.030674127 -338.58456 0 571981 -338.58456 -338.58456 0.0024320115 0.063101636 -0.040655474 -0.015150127 -338.58456 0 Loop time of 18.9288 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.582154278 -338.584556075 -338.584556075 Force two-norm initial, final = 0.836434 9.95821e-05 Force max component initial, final = 0.685607 7.50031e-05 Final line search alpha, max atom move = 1 7.50031e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.154 | 17.154 | 17.154 | 0.0 | 90.62 Neigh | 0.65101 | 0.65101 | 0.65101 | 0.0 | 3.44 Comm | 0.43077 | 0.43077 | 0.43077 | 0.0 | 2.28 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.09 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.11 Other | | 0.655 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571981 -338.49412 -338.49412 114.20417 -354.13031 104.80435 591.93846 -338.49412 0 572000 -338.49629 -338.49629 -1.2158049 30.692828 -52.586271 18.246028 -338.49629 0 572100 -338.49657 -338.49657 2.0210439 4.8548326 1.8567082 -0.64840894 -338.49657 0 572200 -338.49658 -338.49658 -0.10529483 -0.56033538 0.64117239 -0.39672151 -338.49658 0 572300 -338.49658 -338.49658 -0.089906373 -0.58490841 0.35433329 -0.039143995 -338.49658 0 572400 -338.49658 -338.49658 0.097028658 0.2731167 0.29483039 -0.27686112 -338.49658 0 572500 -338.49658 -338.49658 -0.093038233 -0.0059248593 -0.088644469 -0.18454537 -338.49658 0 572600 -338.49658 -338.49658 0.00010357693 -0.019855571 0.0057149731 0.014451329 -338.49658 0 572700 -338.49658 -338.49658 0.0018042114 4.50255e-05 -0.0038257224 0.0091933312 -338.49658 0 572800 -338.49658 -338.49658 0.0022300034 0.0020263366 0.00036111021 0.0043025633 -338.49658 0 572900 -338.49658 -338.49658 0.0062245168 0.0065963567 0.0045402851 0.0075369084 -338.49658 0 573000 -338.49658 -338.49658 0.0011461371 0.0020031825 0.001008051 0.00042717772 -338.49658 0 573100 -338.49658 -338.49658 4.0404788e-05 4.7857573e-05 3.403365e-05 3.9323141e-05 -338.49658 0 573200 -338.49658 -338.49658 4.0366028e-09 -1.0131554e-10 -2.4000174e-08 3.6211298e-08 -338.49658 0 573217 -338.49658 -338.49658 8.8000956e-09 -2.0037335e-09 2.3930686e-08 4.4733338e-09 -338.49658 0 Loop time of 45.7169 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.494121714 -338.496575843 -338.496575843 Force two-norm initial, final = 0.853911 4.45071e-11 Force max component initial, final = 0.703353 2.84358e-11 Final line search alpha, max atom move = 1 2.84358e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.075 | 42.075 | 42.075 | 0.0 | 92.03 Neigh | 0.62957 | 0.62957 | 0.62957 | 0.0 | 1.38 Comm | 0.81301 | 0.81301 | 0.81301 | 0.0 | 1.78 Output | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.00 Modify | 0.003289 | 0.003289 | 0.003289 | 0.0 | 0.01 Other | | 2.195 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573217 -338.41114 -338.41114 107.92818 -335.11747 95.885336 563.01668 -338.41114 0 573300 -338.41328 -338.41328 -1.7094387 -7.3698251 -5.699946 7.9414549 -338.41328 0 573400 -338.41332 -338.41332 -0.14649009 1.978383 -4.1936149 1.7757616 -338.41332 0 573500 -338.41332 -338.41332 -0.2565904 0.53917354 -0.23213905 -1.0768057 -338.41332 0 573600 -338.41332 -338.41332 0.29957297 0.88386956 -0.16561818 0.18046753 -338.41332 0 573700 -338.41332 -338.41332 -0.24620229 -0.40909788 0.082637995 -0.41214698 -338.41332 0 573800 -338.41332 -338.41332 0.019088266 0.021731091 0.0017725768 0.03376113 -338.41332 0 573900 -338.41332 -338.41332 -0.0019551151 -0.002070274 -0.0030023333 -0.00079273814 -338.41332 0 574000 -338.41332 -338.41332 1.4151667e-07 4.3298174e-07 -3.5521245e-07 3.4678071e-07 -338.41332 0 574071 -338.41332 -338.41332 2.8266921e-08 2.4382306e-07 1.4845266e-07 -3.0747495e-07 -338.41332 0 Loop time of 34.0442 on 1 procs for 854 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 = -338.411138001 -338.413319497 -338.413319497 Force two-norm initial, final = 0.81049 5.00875e-10 Force max component initial, final = 0.669105 3.65359e-10 Final line search alpha, max atom move = 1 3.65359e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.638 | 30.638 | 30.638 | 0.0 | 89.99 Neigh | 0.97933 | 0.97933 | 0.97933 | 0.0 | 2.88 Comm | 0.56799 | 0.56799 | 0.56799 | 0.0 | 1.67 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0022395 | 0.0022395 | 0.0022395 | 0.0 | 0.01 Other | | 1.856 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574071 -338.33794 -338.33794 94.524828 -297.6174 81.789 499.40289 -338.33794 0 574100 -338.33949 -338.33949 49.028877 44.120348 22.096059 80.870225 -338.33949 0 574200 -338.33963 -338.33963 -4.7404866 -17.210207 -10.820529 13.809276 -338.33963 0 574300 -338.33963 -338.33963 -1.3354197 -2.0060365 -4.368807 2.3685846 -338.33963 0 574400 -338.33963 -338.33963 0.88679167 1.0117599 1.1428855 0.50572959 -338.33963 0 574500 -338.33963 -338.33963 0.30338892 0.67157658 -0.0051755198 0.2437657 -338.33963 0 574600 -338.33963 -338.33963 -0.25091699 -0.12916327 -0.57208428 -0.051503412 -338.33963 0 574700 -338.33963 -338.33963 -0.0083591738 -0.12641089 -0.072055908 0.17338928 -338.33963 0 574800 -338.33963 -338.33963 0.11595368 0.035059295 0.10629094 0.2065108 -338.33963 0 574900 -338.33963 -338.33963 -0.036583696 -0.0046810849 -0.032310563 -0.07275944 -338.33963 0 574930 -338.33963 -338.33963 -0.0073289371 0.00056968147 -0.0030956703 -0.019460823 -338.33963 0 Loop time of 32.3845 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.337935837 -338.339632148 -338.339632148 Force two-norm initial, final = 0.718592 2.58066e-05 Force max component initial, final = 0.593606 2.3129e-05 Final line search alpha, max atom move = 1 2.3129e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.458 | 29.458 | 29.458 | 0.0 | 90.96 Neigh | 0.91777 | 0.91777 | 0.91777 | 0.0 | 2.83 Comm | 0.57165 | 0.57165 | 0.57165 | 0.0 | 1.77 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.01 Other | | 1.434 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 574930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574930 -338.27812 -338.27812 79.481809 -242.09703 67.939496 412.60296 -338.27812 0 575000 -338.27922 -338.27922 -11.606909 -13.120286 -27.049013 5.348571 -338.27922 0 575100 -338.27925 -338.27925 0.75141027 0.040214283 3.1864903 -0.97247372 -338.27925 0 575200 -338.27926 -338.27926 0.084280614 0.23861317 0.29087669 -0.27664802 -338.27926 0 575300 -338.27926 -338.27926 0.45377014 0.30712922 0.48477519 0.56940599 -338.27926 0 575400 -338.27926 -338.27926 0.0063129219 0.30365046 -0.080380503 -0.20433119 -338.27926 0 575500 -338.27926 -338.27926 0.0508976 -0.072608994 0.12221582 0.10308597 -338.27926 0 575600 -338.27926 -338.27926 -0.0063113974 -0.053153952 0.041251369 -0.0070316088 -338.27926 0 575603 -338.27926 -338.27926 0.033379702 0.0024821445 0.06287061 0.034786351 -338.27926 0 Loop time of 26.2518 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.278117751 -338.279256292 -338.279256292 Force two-norm initial, final = 0.591363 9.45569e-05 Force max component initial, final = 0.490509 7.47446e-05 Final line search alpha, max atom move = 1 7.47446e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.927 | 22.927 | 22.927 | 0.0 | 87.34 Neigh | 1.5908 | 1.5908 | 1.5908 | 0.0 | 6.06 Comm | 0.52243 | 0.52243 | 0.52243 | 0.0 | 1.99 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.08 Other | | 1.189 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575603 -338.23422 -338.23422 57.81599 -178.7274 47.941006 304.23437 -338.23422 0 575700 -338.23483 -338.23483 -1.0499142 -2.9926484 -2.9378289 2.7807346 -338.23483 0 575800 -338.23484 -338.23484 0.32580601 -0.068042384 0.76807569 0.27738472 -338.23484 0 575900 -338.23484 -338.23484 0.12029119 0.24629088 -0.28844138 0.40302405 -338.23484 0 576000 -338.23484 -338.23484 -0.060053135 0.018249611 -0.08543933 -0.11296969 -338.23484 0 576100 -338.23484 -338.23484 -0.050017545 0.045051848 -0.18845359 -0.0066508922 -338.23484 0 576200 -338.23484 -338.23484 -0.023446281 -0.047832791 -0.021852167 -0.00065388599 -338.23484 0 576209 -338.23484 -338.23484 0.0068583103 0.029800231 -0.0098294856 0.00060418539 -338.23484 0 Loop time of 22.6214 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.23421812 -338.234835667 -338.234835667 Force two-norm initial, final = 0.435809 3.75918e-05 Force max component initial, final = 0.361725 3.54397e-05 Final line search alpha, max atom move = 1 3.54397e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.839 | 20.839 | 20.839 | 0.0 | 92.12 Neigh | 0.40751 | 0.40751 | 0.40751 | 0.0 | 1.80 Comm | 0.47289 | 0.47289 | 0.47289 | 0.0 | 2.09 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 0.8996 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576209 -338.20791 -338.20791 32.683058 -109.16636 27.877042 179.33849 -338.20791 0 576300 -338.20814 -338.20814 2.0222762 3.653583 -0.054355731 2.4676012 -338.20814 0 576400 -338.20814 -338.20814 0.47920558 0.10076766 0.26331508 1.073534 -338.20814 0 576500 -338.20814 -338.20814 -0.12824054 -0.8084121 0.59044101 -0.16675052 -338.20814 0 576600 -338.20814 -338.20814 0.029524696 0.0089603033 0.063597772 0.016016013 -338.20814 0 576700 -338.20814 -338.20814 0.031152586 0.058579873 0.049562253 -0.014684367 -338.20814 0 576800 -338.20814 -338.20814 -8.7762543e-05 0.00031058675 -0.00049165902 -8.2215364e-05 -338.20814 0 576854 -338.20814 -338.20814 -9.1681276e-07 4.5739906e-05 -1.3162556e-05 -3.5327788e-05 -338.20814 0 Loop time of 23.9432 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.207912723 -338.208138012 -338.208138012 Force two-norm initial, final = 0.259485 1.16396e-07 Force max component initial, final = 0.213249 5.4397e-08 Final line search alpha, max atom move = 1 5.4397e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.723 | 21.723 | 21.723 | 0.0 | 90.73 Neigh | 0.44165 | 0.44165 | 0.44165 | 0.0 | 1.84 Comm | 0.58662 | 0.58662 | 0.58662 | 0.0 | 2.45 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.01 Other | | 1.19 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 576854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576854 -338.20013 -338.20013 8.6453775 -33.467678 7.3663703 52.03744 -338.20013 0 576900 -338.20015 -338.20015 1.1509359 -2.8548265 4.4297078 1.8779264 -338.20015 0 577000 -338.20015 -338.20015 -0.26443516 0.29955271 -0.91917003 -0.17368815 -338.20015 0 577100 -338.20015 -338.20015 0.38167491 0.69238937 -0.36633729 0.81897265 -338.20015 0 577200 -338.20015 -338.20015 -0.070515811 0.045783782 -0.19569168 -0.061639532 -338.20015 0 577300 -338.20015 -338.20015 0.018317148 0.024358608 0.0078883914 0.022704443 -338.20015 0 577400 -338.20015 -338.20015 2.5151338e-06 -6.5749906e-05 6.7111788e-05 6.1835188e-06 -338.20015 0 577500 -338.20015 -338.20015 7.3543249e-09 1.430963e-08 -4.1541463e-09 1.1907492e-08 -338.20015 0 577584 -338.20015 -338.20015 -1.2234777e-09 -5.0854543e-09 7.3679726e-10 6.7822394e-10 -338.20015 0 Loop time of 26.6737 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.200125247 -338.20015281 -338.20015281 Force two-norm initial, final = 0.0772692 1.05614e-11 Force max component initial, final = 0.0618813 6.04769e-12 Final line search alpha, max atom move = 1 6.04769e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.876 | 24.876 | 24.876 | 0.0 | 93.26 Neigh | 0.13781 | 0.13781 | 0.13781 | 0.0 | 0.52 Comm | 0.46182 | 0.46182 | 0.46182 | 0.0 | 1.73 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.08 Other | | 1.176 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577584 -338.21113 -338.21113 -13.717034 42.371968 -10.787666 -72.735404 -338.21113 0 577600 -338.21116 -338.21116 -9.4675339 -1.3193054 -24.203273 -2.8800235 -338.21116 0 577700 -338.21117 -338.21117 2.2955842 2.5101619 4.1306633 0.24592735 -338.21117 0 577800 -338.21117 -338.21117 0.84493661 0.35442966 0.46483384 1.7155463 -338.21117 0 577900 -338.21117 -338.21117 -0.14835892 -0.91583188 0.018809454 0.45194566 -338.21117 0 578000 -338.21117 -338.21117 0.47138726 0.75427787 0.53170273 0.12818118 -338.21117 0 578100 -338.21117 -338.21117 -0.18838331 -0.23237529 -0.26400546 -0.068769185 -338.21117 0 578200 -338.21117 -338.21117 -0.0091468553 0.034086181 0.067162716 -0.12868946 -338.21117 0 578300 -338.21117 -338.21117 -0.00048939407 -0.0010190426 -0.006407298 0.0059581584 -338.21117 0 578333 -338.21117 -338.21117 -0.00037518707 -0.00038446273 -0.00037896057 -0.00036213792 -338.21117 0 Loop time of 27.4317 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.211125546 -338.21117035 -338.21117035 Force two-norm initial, final = 0.104692 1.54162e-06 Force max component initial, final = 0.0864959 4.57173e-07 Final line search alpha, max atom move = 1 4.57173e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.627 | 25.627 | 25.627 | 0.0 | 93.42 Neigh | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.44 Comm | 0.42071 | 0.42071 | 0.42071 | 0.0 | 1.53 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.01 Other | | 1.26 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 578333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578333 -338.24051 -338.24051 -37.935243 116.25944 -31.165433 -198.89973 -338.24051 0 578400 -338.24078 -338.24078 1.689962 4.3051113 0.10838825 0.65638647 -338.24078 0 578500 -338.24078 -338.24078 -0.13902817 0.036299596 -0.40719793 -0.046186168 -338.24078 0 578600 -338.24078 -338.24078 0.31859584 0.256366 0.63967146 0.059750066 -338.24078 0 578700 -338.24078 -338.24078 -0.025037839 -0.012940451 0.0063256279 -0.068498695 -338.24078 0 578757 -338.24078 -338.24078 -0.011516702 -0.0048784225 -0.05090585 0.021234166 -338.24078 0 Loop time of 15.8173 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 = -338.240508606 -338.240783795 -338.240783795 Force two-norm initial, final = 0.284728 7.54775e-05 Force max component initial, final = 0.236523 6.05342e-05 Final line search alpha, max atom move = 1 6.05342e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.367 | 14.367 | 14.367 | 0.0 | 90.83 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 2.30 Comm | 0.32938 | 0.32938 | 0.32938 | 0.0 | 2.08 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.7563 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 578757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578757 -338.28721 -338.28721 -59.586388 184.87439 -50.333714 -313.29984 -338.28721 0 578800 -338.28783 -338.28783 4.9147432 -8.3680941 12.724191 10.388132 -338.28783 0 578900 -338.28788 -338.28788 0.67639939 5.1530505 -0.47798701 -2.6458653 -338.28788 0 579000 -338.28789 -338.28789 0.56519142 -1.3186523 1.3978177 1.6164089 -338.28789 0 579100 -338.28789 -338.28789 -0.79069627 -1.2534386 0.54161232 -1.6602625 -338.28789 0 579200 -338.28789 -338.28789 -0.30674132 -1.296359 -0.14946859 0.52560366 -338.28789 0 579300 -338.28789 -338.28789 -0.029036962 -0.028973558 -0.0307522 -0.027385128 -338.28789 0 579400 -338.28789 -338.28789 -0.0061777986 0.012286951 0.0015478891 -0.032368236 -338.28789 0 579500 -338.28789 -338.28789 -0.00044056904 -0.001611651 0.00022191905 6.8024869e-05 -338.28789 0 579600 -338.28789 -338.28789 -1.1356106e-06 3.2952774e-06 -2.3050084e-06 -4.3971009e-06 -338.28789 0 579700 -338.28789 -338.28789 -1.454821e-08 -3.3818335e-09 3.1943568e-08 -7.2206365e-08 -338.28789 0 579791 -338.28789 -338.28789 1.18806e-09 9.6548966e-10 1.3344005e-09 1.26429e-09 -338.28789 0 Loop time of 38.5559 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.287209357 -338.287888626 -338.287888626 Force two-norm initial, final = 0.449507 3.06185e-12 Force max component initial, final = 0.372534 1.58664e-12 Final line search alpha, max atom move = 1 1.58664e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.209 | 35.209 | 35.209 | 0.0 | 91.32 Neigh | 0.88837 | 0.88837 | 0.88837 | 0.0 | 2.30 Comm | 0.65176 | 0.65176 | 0.65176 | 0.0 | 1.69 Output | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.00 Modify | 0.019006 | 0.019006 | 0.019006 | 0.0 | 0.05 Other | | 1.787 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 579791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579791 -338.34941 -338.34941 -79.149436 243.32944 -66.890541 -413.88721 -338.34941 0 579800 -338.35024 -338.35024 -138.19607 4.9389308 -191.94792 -227.57921 -338.35024 0 579900 -338.3506 -338.3506 25.26634 20.541446 43.660171 11.597403 -338.3506 0 580000 -338.35061 -338.35061 0.15855056 -0.051438785 1.0899846 -0.56289412 -338.35061 0 580100 -338.35061 -338.35061 -0.40083338 -0.13100325 -0.52005122 -0.55144566 -338.35061 0 580200 -338.35061 -338.35061 0.0030851493 0.014899605 -0.0060724464 0.00042828877 -338.35061 0 580300 -338.35061 -338.35061 6.2602813e-05 0.0039608486 -0.001668866 -0.0021041741 -338.35061 0 580400 -338.35061 -338.35061 -0.00089870487 -0.0015507814 -0.00030956935 -0.00083576389 -338.35061 0 580500 -338.35061 -338.35061 6.6636337e-07 -6.1321604e-05 9.4992771e-05 -3.1672077e-05 -338.35061 0 580579 -338.35061 -338.35061 -3.5150475e-09 -2.6008728e-08 -1.6532837e-08 3.1996422e-08 -338.35061 0 Loop time of 29.3371 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.349411552 -338.350607136 -338.350607136 Force two-norm initial, final = 0.593259 9.40762e-11 Force max component initial, final = 0.492088 3.80456e-11 Final line search alpha, max atom move = 1 3.80456e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.836 | 26.836 | 26.836 | 0.0 | 91.48 Neigh | 0.65371 | 0.65371 | 0.65371 | 0.0 | 2.23 Comm | 0.46711 | 0.46711 | 0.46711 | 0.0 | 1.59 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.08 Other | | 1.357 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580579 -338.42437 -338.42437 -93.155386 292.71246 -80.419252 -491.75936 -338.42437 0 580600 -338.4259 -338.4259 -7.3454999 -16.399232 -5.1168761 -0.5203921 -338.4259 0 580700 -338.4261 -338.4261 0.072278142 -0.037480116 -0.11591362 0.37022816 -338.4261 0 580800 -338.4261 -338.4261 0.39265935 1.1323505 0.26425608 -0.21862855 -338.4261 0 580900 -338.4261 -338.4261 0.034072457 0.65259847 -0.52061186 -0.02976924 -338.4261 0 580932 -338.4261 -338.4261 -0.073599517 -0.075676457 -0.12536988 -0.01975221 -338.4261 0 Loop time of 13.5063 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.424372328 -338.426097492 -338.426097492 Force two-norm initial, final = 0.70726 0.000188611 Force max component initial, final = 0.584596 0.000149032 Final line search alpha, max atom move = 1 0.000149032 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 88.96 Neigh | 0.69436 | 0.69436 | 0.69436 | 0.0 | 5.14 Comm | 0.26365 | 0.26365 | 0.26365 | 0.0 | 1.95 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.01 Other | | 0.5313 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 580932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580932 -338.50832 -338.50832 -105.33785 323.49794 -92.783271 -546.72823 -338.50832 0 581000 -338.51043 -338.51043 4.2227469 5.6246152 2.919169 4.1244564 -338.51043 0 581100 -338.51049 -338.51049 1.4922488 2.326214 1.2027773 0.94775517 -338.51049 0 581200 -338.51049 -338.51049 -0.41494833 -0.23611857 0.13446137 -1.1431878 -338.51049 0 581300 -338.51049 -338.51049 0.1017764 0.76072898 0.56821145 -1.0236113 -338.51049 0 581400 -338.51049 -338.51049 -0.0501073 0.14108056 -0.015390614 -0.27601184 -338.51049 0 581500 -338.51049 -338.51049 0.0090700326 0.070528027 0.21172642 -0.25504435 -338.51049 0 581578 -338.51049 -338.51049 0.015551504 0.032699681 0.025298684 -0.011343854 -338.51049 0 Loop time of 24.6537 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.508323538 -338.510487746 -338.510487746 Force two-norm initial, final = 0.785629 5.25489e-05 Force max component initial, final = 0.64984 3.88491e-05 Final line search alpha, max atom move = 1 3.88491e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.809 | 21.809 | 21.809 | 0.0 | 88.46 Neigh | 1.2572 | 1.2572 | 1.2572 | 0.0 | 5.10 Comm | 0.48181 | 0.48181 | 0.48181 | 0.0 | 1.95 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.01 Other | | 1.103 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 581578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581578 -338.59634 -338.59634 -108.33581 339.05292 -99.124066 -564.93629 -338.59634 0 581600 -338.59831 -338.59831 8.1938342 31.751854 9.1411378 -16.311489 -338.59831 0 581700 -338.59869 -338.59869 0.11469816 0.44164044 0.56300955 -0.6605555 -338.59869 0 581800 -338.59871 -338.59871 -2.2182163 -3.0502784 -1.0101796 -2.5941909 -338.59871 0 581900 -338.59871 -338.59871 -0.91586615 -2.8173967 -0.57562131 0.64541956 -338.59871 0 582000 -338.59871 -338.59871 -0.38184168 -0.17810837 0.15858349 -1.1260001 -338.59871 0 582100 -338.59871 -338.59871 0.27574175 0.16029792 0.091531536 0.57539579 -338.59871 0 582200 -338.59871 -338.59871 0.091026925 0.13950501 0.20324822 -0.069672455 -338.59871 0 582300 -338.59871 -338.59871 0.035396883 0.04757071 0.031254831 0.027365108 -338.59871 0 582400 -338.59871 -338.59871 0.024598749 0.027807702 0.024886614 0.02110193 -338.59871 0 582500 -338.59871 -338.59871 0.019049201 0.021657061 0.022195109 0.013295432 -338.59871 0 582600 -338.59871 -338.59871 0.005820717 0.0077738929 0.0045200066 0.0051682515 -338.59871 0 582700 -338.59871 -338.59871 -0.00047732968 -0.00046089585 -0.00045534514 -0.00051574807 -338.59871 0 582706 -338.59871 -338.59871 -3.5122109e-07 9.2364056e-08 -1.372536e-06 2.2650864e-07 -338.59871 0 Loop time of 42.237 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.596336781 -338.59870984 -338.59870984 Force two-norm initial, final = 0.815349 3.83988e-08 Force max component initial, final = 0.671364 1.04152e-08 Final line search alpha, max atom move = 1 1.04152e-08 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.815 | 37.815 | 37.815 | 0.0 | 89.53 Neigh | 1.6604 | 1.6604 | 1.6604 | 0.0 | 3.93 Comm | 0.74913 | 0.74913 | 0.74913 | 0.0 | 1.77 Output | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.00 Modify | 0.023298 | 0.023298 | 0.023298 | 0.0 | 0.06 Other | | 1.989 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582706 -338.68227 -338.68227 -103.68421 332.12173 -99.368367 -543.806 -338.68227 0 582800 -338.68452 -338.68452 6.486112 1.1673893 8.2283008 10.062646 -338.68452 0 582900 -338.68454 -338.68454 -0.27104982 -0.38918952 -0.054724526 -0.36923541 -338.68454 0 583000 -338.68454 -338.68454 0.01206407 -0.023751403 0.11806544 -0.058121825 -338.68454 0 583100 -338.68454 -338.68454 -0.46835677 -0.31406774 -0.65120928 -0.4397933 -338.68454 0 583200 -338.68454 -338.68454 -0.031813532 0.047301191 -0.073231166 -0.06951062 -338.68454 0 583300 -338.68454 -338.68454 -0.017952348 -0.0011150869 -0.069472806 0.016730848 -338.68454 0 583400 -338.68454 -338.68454 -0.0037801118 -0.006474576 -0.0059918033 0.001126044 -338.68454 0 583500 -338.68454 -338.68454 -0.0010593822 -0.001690682 -0.0020672839 0.00057981918 -338.68454 0 583600 -338.68454 -338.68454 0.0011607116 0.00072109054 -0.00021317456 0.0029742187 -338.68454 0 583676 -338.68454 -338.68454 -0.00081661683 -0.0017367111 -0.0011240812 0.00041094173 -338.68454 0 Loop time of 36.0467 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.682272127 -338.684536524 -338.684536524 Force two-norm initial, final = 0.789212 2.60021e-06 Force max component initial, final = 0.64614 2.06248e-06 Final line search alpha, max atom move = 1 2.06248e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.81 | 32.81 | 32.81 | 0.0 | 91.02 Neigh | 0.86318 | 0.86318 | 0.86318 | 0.0 | 2.39 Comm | 0.62683 | 0.62683 | 0.62683 | 0.0 | 1.74 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0025508 | 0.0025508 | 0.0025508 | 0.0 | 0.01 Other | | 1.743 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583676 -338.75913 -338.75913 -92.31515 299.83324 -94.769813 -482.00888 -338.75913 0 583700 -338.76076 -338.76076 -1.6912546 -6.4448457 -5.4177946 6.7888765 -338.76076 0 583800 -338.76095 -338.76095 -0.2004118 0.015535816 -0.34163909 -0.27513214 -338.76095 0 583900 -338.76095 -338.76095 1.2499803 -0.26879428 1.4836993 2.535036 -338.76095 0 584000 -338.76095 -338.76095 -0.097435343 0.041266555 0.0084455653 -0.34201815 -338.76095 0 584100 -338.76095 -338.76095 0.11137242 0.12795196 0.22079953 -0.014634222 -338.76095 0 584200 -338.76095 -338.76095 0.11015287 0.11467787 0.099962515 0.11581822 -338.76095 0 584300 -338.76095 -338.76095 0.0028621147 0.045150692 0.036554944 -0.073119292 -338.76095 0 584400 -338.76095 -338.76095 -0.015440824 -0.0070523666 -0.20127417 0.16200407 -338.76095 0 584500 -338.76095 -338.76095 -0.0051307962 0.013944519 -0.034834112 0.0054972038 -338.76095 0 584533 -338.76095 -338.76095 0.0018177536 0.0018141845 0.0030363136 0.00060276257 -338.76095 0 Loop time of 31.9818 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.759128368 -338.760947482 -338.760947482 Force two-norm initial, final = 0.704133 5.46217e-06 Force max component initial, final = 0.572611 3.60705e-06 Final line search alpha, max atom move = 1 3.60705e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.445 | 29.445 | 29.445 | 0.0 | 92.07 Neigh | 0.53497 | 0.53497 | 0.53497 | 0.0 | 1.67 Comm | 0.55221 | 0.55221 | 0.55221 | 0.0 | 1.73 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.002322 | 0.002322 | 0.002322 | 0.0 | 0.01 Other | | 1.447 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584533 -338.81946 -338.81946 -71.078951 244.29163 -83.12863 -374.39985 -338.81946 0 584600 -338.82057 -338.82057 0.71850369 10.060673 -18.563706 10.658544 -338.82057 0 584700 -338.82059 -338.82059 -0.86312643 -1.8932299 -0.41671994 -0.27942948 -338.82059 0 584800 -338.82059 -338.82059 -0.4739398 0.26903711 -0.34165417 -1.3492023 -338.82059 0 584900 -338.82059 -338.82059 -0.024101729 0.041021758 -0.022977443 -0.090349501 -338.82059 0 585000 -338.82059 -338.82059 -0.026885778 -0.040463535 -0.0098626604 -0.030331139 -338.82059 0 585100 -338.82059 -338.82059 0.0031148528 -0.066776093 0.053652663 0.022467989 -338.82059 0 585200 -338.82059 -338.82059 0.013278033 0.01451733 0.0099610994 0.015355671 -338.82059 0 585300 -338.82059 -338.82059 0.0035877374 -0.00057467295 0.019067389 -0.0077295035 -338.82059 0 585346 -338.82059 -338.82059 7.8304004e-05 0.00013732366 0.00024276813 -0.00014517978 -338.82059 0 Loop time of 30.011 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.819464375 -338.820592935 -338.820592935 Force two-norm initial, final = 0.556079 3.75834e-07 Force max component initial, final = 0.444711 2.88364e-07 Final line search alpha, max atom move = 1 2.88364e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.41 | 27.41 | 27.41 | 0.0 | 91.33 Neigh | 0.30631 | 0.30631 | 0.30631 | 0.0 | 1.02 Comm | 0.70168 | 0.70168 | 0.70168 | 0.0 | 2.34 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.07 Other | | 1.571 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585346 -338.85654 -338.85654 -41.261547 168.21166 -66.137051 -225.85925 -338.85654 0 585400 -338.85696 -338.85696 10.958149 6.5915697 13.90681 12.376066 -338.85696 0 585500 -338.85697 -338.85697 1.8696777 1.8832991 0.63515608 3.0905779 -338.85697 0 585600 -338.85698 -338.85698 0.89870031 4.3706114 -0.27097692 -1.4035335 -338.85698 0 585700 -338.85698 -338.85698 0.0028181284 0.00514421 0.012043501 -0.0087333261 -338.85698 0 585798 -338.85698 -338.85698 0.03711583 0.015386957 0.019788815 0.076171718 -338.85698 0 Loop time of 16.8543 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.856535724 -338.856975602 -338.856975602 Force two-norm initial, final = 0.353291 0.00010152 Force max component initial, final = 0.268246 9.04746e-05 Final line search alpha, max atom move = 1 9.04746e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 92.13 Neigh | 0.30132 | 0.30132 | 0.30132 | 0.0 | 1.79 Comm | 0.31622 | 0.31622 | 0.31622 | 0.0 | 1.88 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.7073 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585798 -338.86548 -338.86548 -10.711771 67.133937 -43.990311 -55.278941 -338.86548 0 585800 -338.86548 -338.86548 -14.199912 -21.928462 -8.5536895 -12.117584 -338.86548 0 585900 -338.86552 -338.86552 1.4071669 2.9020685 0.76017353 0.55925864 -338.86552 0 586000 -338.86552 -338.86552 -1.3763096 -0.8127577 -1.738637 -1.5775343 -338.86552 0 586100 -338.86553 -338.86553 0.58894409 0.02426468 0.82203578 0.92053181 -338.86553 0 586200 -338.86553 -338.86553 0.033610901 0.075701383 0.00016917453 0.024962145 -338.86553 0 586300 -338.86553 -338.86553 0.016438786 0.015435887 0.028542112 0.0053383587 -338.86553 0 586400 -338.86553 -338.86553 -0.0043117074 0.0075679435 -0.0042274979 -0.016275568 -338.86553 0 586500 -338.86553 -338.86553 -7.8548902e-05 -8.3139667e-05 -7.9311106e-05 -7.3195934e-05 -338.86553 0 586598 -338.86553 -338.86553 -1.2065938e-09 6.9338937e-08 -4.9079829e-08 -2.387889e-08 -338.86553 0 Loop time of 29.4667 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.86547789 -338.865525473 -338.865525473 Force two-norm initial, final = 0.118742 1.27349e-10 Force max component initial, final = 0.0797281 8.23396e-11 Final line search alpha, max atom move = 1 8.23396e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.172 | 27.172 | 27.172 | 0.0 | 92.21 Neigh | 0.36309 | 0.36309 | 0.36309 | 0.0 | 1.23 Comm | 0.54586 | 0.54586 | 0.54586 | 0.0 | 1.85 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.08 Other | | 1.363 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586598 -338.84452 -338.84452 27.141181 -35.336854 -17.87127 134.63167 -338.84452 0 586600 -338.84454 -338.84454 28.057319 44.61693 39.62357 -0.068541675 -338.84454 0 586700 -338.84468 -338.84468 0.97944354 0.53529576 1.6147614 0.78827348 -338.84468 0 586800 -338.84468 -338.84468 0.27900789 -0.95686458 0.12351504 1.6703732 -338.84468 0 586900 -338.84468 -338.84468 -0.81032241 -1.4918341 -0.77030068 -0.16883241 -338.84468 0 587000 -338.84468 -338.84468 0.051236623 0.012719571 0.022813822 0.11817648 -338.84468 0 587100 -338.84468 -338.84468 0.032687297 -0.029260205 -0.025301974 0.15262407 -338.84468 0 587200 -338.84468 -338.84468 -0.017785575 -0.067426988 -0.012889859 0.026960123 -338.84468 0 587300 -338.84468 -338.84468 -0.025362692 -0.016116626 -0.029954498 -0.030016951 -338.84468 0 587387 -338.84468 -338.84468 -0.0014518546 0.038871826 -0.03599742 -0.0072299699 -338.84468 0 Loop time of 29.0492 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.84452329 -338.844678679 -338.844678679 Force two-norm initial, final = 0.174165 6.57541e-05 Force max component initial, final = 0.159886 4.61671e-05 Final line search alpha, max atom move = 1 4.61671e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.652 | 26.652 | 26.652 | 0.0 | 91.75 Neigh | 0.4261 | 0.4261 | 0.4261 | 0.0 | 1.47 Comm | 0.50013 | 0.50013 | 0.50013 | 0.0 | 1.72 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.01 Other | | 1.469 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587387 -338.79551 -338.79551 58.530964 -139.8355 6.4782518 308.95014 -338.79551 0 587400 -338.79611 -338.79611 4.7192592 -6.4204434 -37.35774 57.935961 -338.79611 0 587500 -338.79625 -338.79625 -1.819168 -3.9908485 5.8603297 -7.3269851 -338.79625 0 587600 -338.79626 -338.79626 0.13486472 1.0467581 1.0104714 -1.6526353 -338.79626 0 587700 -338.79626 -338.79626 -0.38557191 -1.5576795 1.1914816 -0.79051781 -338.79626 0 587800 -338.79626 -338.79626 0.052079112 0.86011018 -0.47388422 -0.22998862 -338.79626 0 587900 -338.79626 -338.79626 -0.035891541 0.32633655 -0.49477652 0.060765349 -338.79626 0 588000 -338.79626 -338.79626 0.038064517 0.06432759 -0.017507821 0.067373782 -338.79626 0 588100 -338.79626 -338.79626 0.00014196053 0.0013375798 0.0043005115 -0.0052122097 -338.79626 0 588200 -338.79626 -338.79626 5.9664807e-05 0.00030204119 2.5538609e-05 -0.00014858538 -338.79626 0 588300 -338.79626 -338.79626 3.0778984e-09 -6.799737e-09 1.0499018e-08 5.5344141e-09 -338.79626 0 588400 -338.79626 -338.79626 3.0878722e-09 -3.266893e-08 4.8088914e-08 -6.1563666e-09 -338.79626 0 588435 -338.79626 -338.79626 2.032219e-09 2.4080508e-09 1.6112656e-09 2.0773404e-09 -338.79626 0 Loop time of 38.663 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.795506252 -338.79625746 -338.79625746 Force two-norm initial, final = 0.41797 5.38873e-12 Force max component initial, final = 0.366917 2.86054e-12 Final line search alpha, max atom move = 1 2.86054e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.785 | 35.785 | 35.785 | 0.0 | 92.56 Neigh | 0.61326 | 0.61326 | 0.61326 | 0.0 | 1.59 Comm | 0.60492 | 0.60492 | 0.60492 | 0.0 | 1.56 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.0027399 | 0.0027399 | 0.0027399 | 0.0 | 0.01 Other | | 1.656 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588435 -338.72345 -338.72345 90.451721 -224.49632 30.248448 465.60303 -338.72345 0 588500 -338.72499 -338.72499 1.7040038 12.863189 3.6184356 -11.369613 -338.72499 0 588600 -338.72506 -338.72506 -0.7195654 -0.8016802 -0.55954821 -0.79746779 -338.72506 0 588700 -338.72507 -338.72507 -0.49894395 0.36728445 -0.92548415 -0.93863216 -338.72507 0 588800 -338.72507 -338.72507 0.2490094 0.2784073 0.13245741 0.33616349 -338.72507 0 588900 -338.72507 -338.72507 -0.19717251 -0.35422394 -0.54007105 0.30277747 -338.72507 0 589000 -338.72507 -338.72507 -0.018885607 0.0016026549 -0.018146077 -0.040113398 -338.72507 0 589100 -338.72507 -338.72507 0.018909433 0.014964042 0.044761758 -0.0029975008 -338.72507 0 589200 -338.72507 -338.72507 -6.6636524e-05 -0.00012980214 -0.0001048916 3.4784173e-05 -338.72507 0 589300 -338.72507 -338.72507 1.5087395e-07 2.2338081e-07 5.636054e-08 1.7288049e-07 -338.72507 0 589302 -338.72507 -338.72507 4.5101722e-08 1.641862e-07 2.2562542e-07 -2.5450646e-07 -338.72507 0 Loop time of 32.39 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.72344911 -338.725065959 -338.725065959 Force two-norm initial, final = 0.636555 4.52795e-10 Force max component initial, final = 0.553008 3.02238e-10 Final line search alpha, max atom move = 1 3.02238e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.576 | 29.576 | 29.576 | 0.0 | 91.31 Neigh | 0.8947 | 0.8947 | 0.8947 | 0.0 | 2.76 Comm | 0.53439 | 0.53439 | 0.53439 | 0.0 | 1.65 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.042932 | 0.042932 | 0.042932 | 0.0 | 0.13 Other | | 1.341 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 589302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589302 -338.63533 -338.63533 111.66361 -290.52575 48.226894 577.2897 -338.63533 0 589400 -338.63775 -338.63775 -2.3230804 0.91772813 -4.6474097 -3.2395597 -338.63775 0 589500 -338.63776 -338.63776 0.43046649 0.42351186 0.31092782 0.55695978 -338.63776 0 589600 -338.63776 -338.63776 -0.10224108 0.0027144176 -0.40055077 0.091113116 -338.63776 0 589700 -338.63776 -338.63776 0.08239447 0.18699197 0.12333548 -0.063144045 -338.63776 0 589800 -338.63776 -338.63776 0.085704053 0.0067757173 0.049912796 0.20042365 -338.63776 0 589860 -338.63776 -338.63776 -0.014036346 -0.013906605 -0.017614466 -0.010587968 -338.63776 0 Loop time of 20.8381 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 = -338.635333679 -338.637756151 -338.637756151 Force two-norm initial, final = 0.796018 3.37589e-05 Force max component initial, final = 0.685751 2.09251e-05 Final line search alpha, max atom move = 1 2.09251e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 90.89 Neigh | 0.56381 | 0.56381 | 0.56381 | 0.0 | 2.71 Comm | 0.28474 | 0.28474 | 0.28474 | 0.0 | 1.37 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 1.049 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 589860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589860 -338.53876 -338.53876 124.3313 -331.11447 59.555933 644.55243 -338.53876 0 589900 -338.54151 -338.54151 4.6075083 7.1895381 0.30948499 6.3235018 -338.54151 0 590000 -338.54168 -338.54168 -1.8820272 4.4431697 -1.7493547 -8.3398966 -338.54168 0 590100 -338.54169 -338.54169 0.026551825 -0.39309933 -0.014982949 0.48773775 -338.54169 0 590200 -338.54169 -338.54169 0.38455499 0.0036581596 1.1670693 -0.017062451 -338.54169 0 590300 -338.54169 -338.54169 0.07337969 -0.080670599 0.32614704 -0.025337366 -338.54169 0 590400 -338.54169 -338.54169 0.14820528 0.062121037 0.08840215 0.29409265 -338.54169 0 590500 -338.54169 -338.54169 0.02208338 -0.043515224 -0.009879978 0.11964534 -338.54169 0 590600 -338.54169 -338.54169 0.0035403476 -0.068217934 -0.0060455988 0.084884576 -338.54169 0 590652 -338.54169 -338.54169 0.019459858 0.026916373 0.072387941 -0.040924741 -338.54169 0 Loop time of 29.7385 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.538763208 -338.541686532 -338.541686532 Force two-norm initial, final = 0.892372 0.000107305 Force max component initial, final = 0.765779 8.60082e-05 Final line search alpha, max atom move = 1 8.60082e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.904 | 26.904 | 26.904 | 0.0 | 90.47 Neigh | 0.87392 | 0.87392 | 0.87392 | 0.0 | 2.94 Comm | 0.5147 | 0.5147 | 0.5147 | 0.0 | 1.73 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.08 Other | | 1.423 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590652 -338.48704 -338.48704 68.945539 -8.5119799 -142.54933 357.89793 -338.48704 0 590700 -338.48789 -338.48789 6.8109585 11.855668 16.275038 -7.6978305 -338.48789 0 590800 -338.48792 -338.48792 0.48170974 1.1982012 1.184553 -0.93762502 -338.48792 0 590900 -338.48792 -338.48792 -0.20039591 -0.38853086 0.17654962 -0.3892065 -338.48792 0 591000 -338.48792 -338.48792 -0.42574023 -0.67178086 -0.67070392 0.065264087 -338.48792 0 591100 -338.48792 -338.48792 -0.056346181 -0.067917011 0.044920976 -0.14604251 -338.48792 0 591200 -338.48792 -338.48792 -0.0042968224 -0.048611957 0.049440138 -0.013718649 -338.48792 0 591230 -338.48792 -338.48792 -0.015517362 -0.043390867 -0.03963299 0.036471771 -338.48792 0 Loop time of 21.5262 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.48703837 -338.487923001 -338.487923001 Force two-norm initial, final = 0.474259 8.33361e-05 Force max component initial, final = 0.425291 5.15667e-05 Final line search alpha, max atom move = 1 5.15667e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.737 | 19.737 | 19.737 | 0.0 | 91.69 Neigh | 0.41008 | 0.41008 | 0.41008 | 0.0 | 1.91 Comm | 0.38048 | 0.38048 | 0.38048 | 0.0 | 1.77 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.038076 | 0.038076 | 0.038076 | 0.0 | 0.18 Other | | 0.9602 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591230 -338.38092 -338.38092 135.37864 -339.79684 38.566021 707.36675 -338.38092 0 591300 -338.38421 -338.38421 2.7738721 25.873596 -28.624177 11.072197 -338.38421 0 591400 -338.38429 -338.38429 0.43356131 0.36871129 2.9337895 -2.0018169 -338.38429 0 591500 -338.38429 -338.38429 -0.42976557 0.76311156 -0.65387493 -1.3985333 -338.38429 0 591600 -338.38429 -338.38429 0.063001773 -0.089020717 0.12185752 0.15616852 -338.38429 0 591700 -338.38429 -338.38429 0.041404582 0.048062665 0.050750702 0.025400379 -338.38429 0 591800 -338.38429 -338.38429 0.013117149 0.028323094 -0.02257859 0.033606942 -338.38429 0 591880 -338.38429 -338.38429 -0.0062657952 -0.0082105661 -0.0060835252 -0.0045032944 -338.38429 0 Loop time of 24.5038 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.380920989 -338.38429329 -338.38429329 Force two-norm initial, final = 0.964917 1.33419e-05 Force max component initial, final = 0.840657 9.7626e-06 Final line search alpha, max atom move = 1 9.7626e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.212 | 22.212 | 22.212 | 0.0 | 90.65 Neigh | 0.79343 | 0.79343 | 0.79343 | 0.0 | 3.24 Comm | 0.52337 | 0.52337 | 0.52337 | 0.0 | 2.14 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 0.01 Other | | 0.9732 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 591880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591880 -338.28356 -338.28356 130.16611 -328.02138 41.661614 676.85811 -338.28356 0 591900 -338.28619 -338.28619 -10.913628 -32.143435 -17.615988 17.018539 -338.28619 0 592000 -338.28654 -338.28654 17.621701 25.929441 -9.5488474 36.48451 -338.28654 0 592100 -338.28656 -338.28656 -0.21293904 -0.74744157 1.0165728 -0.90794834 -338.28656 0 592200 -338.28656 -338.28656 -0.73544938 -0.9445081 0.84066985 -2.1025099 -338.28656 0 592300 -338.28656 -338.28656 0.036018062 0.23417432 -0.10541552 -0.02070461 -338.28656 0 592400 -338.28656 -338.28656 -0.1412292 -0.1995478 -0.4389177 0.2147779 -338.28656 0 592469 -338.28656 -338.28656 0.08295737 0.091906417 0.0056832194 0.15128247 -338.28656 0 Loop time of 22.5133 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.283564103 -338.28656397 -338.28656397 Force two-norm initial, final = 0.924497 0.000215514 Force max component initial, final = 0.804571 0.000179802 Final line search alpha, max atom move = 1 0.000179802 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 89.34 Neigh | 0.91293 | 0.91293 | 0.91293 | 0.0 | 4.06 Comm | 0.49485 | 0.49485 | 0.49485 | 0.0 | 2.20 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.01 Other | | 0.9892 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592469 -338.19706 -338.19706 115.25409 -299.9032 40.111509 605.55395 -338.19706 0 592500 -338.19925 -338.19925 -13.589052 4.397315 -43.255126 -1.9093461 -338.19925 0 592600 -338.19943 -338.19943 -2.7649776 -4.6016355 -2.0257213 -1.667576 -338.19943 0 592700 -338.19943 -338.19943 0.56176765 0.45177015 0.49492147 0.73861133 -338.19943 0 592800 -338.19943 -338.19943 0.30431962 0.039408917 0.15885292 0.71469702 -338.19943 0 592900 -338.19943 -338.19943 0.085129048 -0.15795325 0.40870504 0.0046353534 -338.19943 0 593000 -338.19943 -338.19943 0.010336361 0.034805728 -0.13995859 0.13616194 -338.19943 0 593100 -338.19943 -338.19943 0.0032611435 -0.010622558 0.019720828 0.0006851602 -338.19943 0 593200 -338.19943 -338.19943 -4.7621303e-05 0.00076425255 0.00071692898 -0.0016240454 -338.19943 0 593300 -338.19943 -338.19943 -8.7571251e-06 -3.5280774e-06 -1.0081459e-05 -1.2661839e-05 -338.19943 0 593381 -338.19943 -338.19943 -1.8537355e-08 -2.8287384e-08 -1.7918513e-08 -9.4061697e-09 -338.19943 0 Loop time of 33.9949 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.197056912 -338.199430403 -338.199430403 Force two-norm initial, final = 0.830551 4.89257e-11 Force max component initial, final = 0.719974 3.36463e-11 Final line search alpha, max atom move = 1 3.36463e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 91.27 Neigh | 0.80991 | 0.80991 | 0.80991 | 0.0 | 2.38 Comm | 0.73975 | 0.73975 | 0.73975 | 0.0 | 2.18 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0024323 | 0.0024323 | 0.0024323 | 0.0 | 0.01 Other | | 1.414 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 593381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593381 -338.12483 -338.12483 96.983649 -255.18242 34.46489 511.66847 -338.12483 0 593400 -338.12631 -338.12631 39.406239 101.9309 17.8073 -1.5194859 -338.12631 0 593500 -338.12648 -338.12648 12.98164 16.530176 17.835793 4.5789492 -338.12648 0 593600 -338.1265 -338.1265 -0.76088909 -0.41094077 -0.47426217 -1.3974643 -338.1265 0 593700 -338.1265 -338.1265 1.275156 1.7058904 1.9435994 0.17597797 -338.1265 0 593800 -338.1265 -338.1265 0.019486033 0.077951827 0.0078925001 -0.027386228 -338.1265 0 593900 -338.1265 -338.1265 -0.015084315 -0.045713696 -0.037351482 0.037812234 -338.1265 0 593929 -338.1265 -338.1265 0.032671023 0.030050596 0.062280744 0.0056817294 -338.1265 0 Loop time of 22.0212 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.124834845 -338.12649879 -338.12649879 Force two-norm initial, final = 0.702428 9.47492e-05 Force max component initial, final = 0.608464 7.40689e-05 Final line search alpha, max atom move = 1 7.40689e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.859 | 18.859 | 18.859 | 0.0 | 85.64 Neigh | 1.7985 | 1.7985 | 1.7985 | 0.0 | 8.17 Comm | 0.55073 | 0.55073 | 0.55073 | 0.0 | 2.50 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.01 Other | | 0.8111 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 178 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 : 593929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593929 -338.06938 -338.06938 72.70497 -199.39208 26.877025 390.62997 -338.06938 0 594000 -338.07035 -338.07035 5.4149237 -9.21717 -8.2807119 33.742653 -338.07035 0 594100 -338.07036 -338.07036 -0.021555144 -1.8611117 0.41893313 1.3775132 -338.07036 0 594200 -338.07036 -338.07036 0.48565657 0.17148529 -0.035994747 1.3214792 -338.07036 0 594300 -338.07036 -338.07036 0.18274367 -0.54060119 0.51255973 0.57627248 -338.07036 0 594400 -338.07036 -338.07036 -0.13676028 -0.29838313 0.050442142 -0.16233985 -338.07036 0 594500 -338.07036 -338.07036 -0.099538117 -0.24209164 0.0025970385 -0.059119749 -338.07036 0 594600 -338.07036 -338.07036 0.027717687 0.12520728 -0.13356265 0.091508424 -338.07036 0 594681 -338.07036 -338.07036 0.021532288 0.03840975 0.035673174 -0.009486059 -338.07036 0 Loop time of 27.9021 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.069381554 -338.070361065 -338.070361065 Force two-norm initial, final = 0.538988 6.96815e-05 Force max component initial, final = 0.464604 4.56955e-05 Final line search alpha, max atom move = 1 4.56955e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 91.01 Neigh | 0.60586 | 0.60586 | 0.60586 | 0.0 | 2.17 Comm | 0.66957 | 0.66957 | 0.66957 | 0.0 | 2.40 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.01 Other | | 1.23 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 594681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594681 -338.03232 -338.03232 50.629946 -132.67559 19.390239 265.17519 -338.03232 0 594700 -338.03272 -338.03272 -6.7377628 -5.0019721 -1.2420096 -13.969307 -338.03272 0 594800 -338.03276 -338.03276 -0.062830764 0.020935707 0.049382055 -0.25881005 -338.03276 0 594900 -338.03277 -338.03277 0.26211284 1.5210048 0.71012189 -1.4447881 -338.03277 0 595000 -338.03277 -338.03277 -0.42596804 -0.3096281 -0.67554686 -0.29272916 -338.03277 0 595100 -338.03277 -338.03277 0.06229668 0.098383195 0.060571859 0.027934987 -338.03277 0 595200 -338.03277 -338.03277 0.02753194 0.031296751 0.025992702 0.025306367 -338.03277 0 595300 -338.03277 -338.03277 0.00073940714 0.0035730861 0.0032467228 -0.0046015876 -338.03277 0 595400 -338.03277 -338.03277 -3.5327554e-05 -1.9080557e-05 -1.9681297e-05 -6.7220808e-05 -338.03277 0 595500 -338.03277 -338.03277 -7.470681e-08 3.3964838e-07 -2.893501e-08 -5.348338e-07 -338.03277 0 595600 -338.03277 -338.03277 4.4188279e-09 1.8488031e-08 -3.0092656e-08 2.4861109e-08 -338.03277 0 595622 -338.03277 -338.03277 -2.9045077e-09 1.1520822e-08 -2.7612671e-09 -1.7473078e-08 -338.03277 0 Loop time of 34.3983 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.032319149 -338.032765935 -338.032765935 Force two-norm initial, final = 0.364393 2.60887e-11 Force max component initial, final = 0.315431 2.07835e-11 Final line search alpha, max atom move = 1 2.07835e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.145 | 32.145 | 32.145 | 0.0 | 93.45 Neigh | 0.22979 | 0.22979 | 0.22979 | 0.0 | 0.67 Comm | 0.54364 | 0.54364 | 0.54364 | 0.0 | 1.58 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.477 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595622 -338.0147 -338.0147 21.909626 -66.63054 8.7673602 123.59206 -338.0147 0 595700 -338.0148 -338.0148 -2.3869626 -2.0476238 -3.1340305 -1.9792335 -338.0148 0 595800 -338.01481 -338.01481 0.4951517 0.43539222 0.49130962 0.55875327 -338.01481 0 595900 -338.01481 -338.01481 0.22594654 0.46773619 0.28253638 -0.072432953 -338.01481 0 596000 -338.01481 -338.01481 -0.032452602 -0.086626155 -0.10461076 0.093879115 -338.01481 0 596100 -338.01481 -338.01481 -0.17173821 -0.0016283063 -0.047018291 -0.46656804 -338.01481 0 596200 -338.01481 -338.01481 0.0076335516 0.0013004226 0.10587656 -0.08427633 -338.01481 0 596255 -338.01481 -338.01481 -0.024105112 -0.06354298 -0.03361893 0.024846574 -338.01481 0 Loop time of 23.1183 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.014699495 -338.014807041 -338.014807041 Force two-norm initial, final = 0.172938 9.46363e-05 Force max component initial, final = 0.147028 7.55986e-05 Final line search alpha, max atom move = 1 7.55986e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.36 | 21.36 | 21.36 | 0.0 | 92.39 Neigh | 0.14081 | 0.14081 | 0.14081 | 0.0 | 0.61 Comm | 0.54526 | 0.54526 | 0.54526 | 0.0 | 2.36 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.07 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596255 -338.01695 -338.01695 -3.0777356 7.1374273 -1.1784416 -15.192192 -338.01695 0 596300 -338.01696 -338.01696 2.9128022 4.2826822 4.5898458 -0.13412134 -338.01696 0 596400 -338.01696 -338.01696 0.16326939 0.88278287 -0.91667508 0.52370039 -338.01696 0 596500 -338.01696 -338.01696 0.32346516 0.98291435 0.04975409 -0.062272946 -338.01696 0 596600 -338.01696 -338.01696 0.014491165 0.10810612 0.03087253 -0.095505154 -338.01696 0 596700 -338.01696 -338.01696 0.28399403 0.33271745 0.22081147 0.29845317 -338.01696 0 596800 -338.01696 -338.01696 0.0023108443 -0.035075595 0.012115379 0.029892748 -338.01696 0 596900 -338.01696 -338.01696 -0.046546539 -0.036445233 -0.072923753 -0.03027063 -338.01696 0 597000 -338.01696 -338.01696 0.025346619 0.022505665 0.014010169 0.039524022 -338.01696 0 597064 -338.01696 -338.01696 -0.001592519 -0.0016725743 -0.0012630641 -0.0018419185 -338.01696 0 Loop time of 29.4592 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.016947011 -338.016958061 -338.016958061 Force two-norm initial, final = 0.0243994 4.22549e-06 Force max component initial, final = 0.0180737 2.19128e-06 Final line search alpha, max atom move = 1 2.19128e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.59 | 27.59 | 27.59 | 0.0 | 93.66 Neigh | 0.076524 | 0.076524 | 0.076524 | 0.0 | 0.26 Comm | 0.52344 | 0.52344 | 0.52344 | 0.0 | 1.78 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.01 Other | | 1.266 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597064 -338.03902 -338.03902 -30.208407 75.652815 -12.079097 -154.19894 -338.03902 0 597100 -338.03917 -338.03917 3.0880523 1.4963083 6.3080278 1.4598207 -338.03917 0 597200 -338.03918 -338.03918 -2.1407207 -2.5364842 -2.7290279 -1.15665 -338.03918 0 597300 -338.03918 -338.03918 -1.2865706 -1.2545305 -1.4080501 -1.1971311 -338.03918 0 597400 -338.03918 -338.03918 -0.0085392324 0.27941564 0.047071727 -0.35210507 -338.03918 0 597500 -338.03918 -338.03918 0.028668155 -0.0040639568 0.064141267 0.025927155 -338.03918 0 597600 -338.03918 -338.03918 0.013157518 0.080738062 -0.017335723 -0.023929784 -338.03918 0 597700 -338.03918 -338.03918 -0.00063424605 0.019077478 0.0014844993 -0.022464715 -338.03918 0 597800 -338.03918 -338.03918 -1.9564757e-05 -8.6383648e-05 -6.9338463e-06 3.4623223e-05 -338.03918 0 597900 -338.03918 -338.03918 -5.1472216e-08 4.8592395e-07 -6.5135591e-07 1.1015313e-08 -338.03918 0 598000 -338.03918 -338.03918 3.7393871e-08 5.7751864e-08 7.2064665e-08 -1.7634915e-08 -338.03918 0 598012 -338.03918 -338.03918 -1.7675199e-08 -1.4158198e-08 -1.3390699e-08 -2.5476698e-08 -338.03918 0 Loop time of 34.8554 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.039017469 -338.039178066 -338.039178066 Force two-norm initial, final = 0.211472 3.95623e-11 Force max component initial, final = 0.183445 3.03095e-11 Final line search alpha, max atom move = 1 3.03095e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.25 | 32.25 | 32.25 | 0.0 | 92.53 Neigh | 0.3925 | 0.3925 | 0.3925 | 0.0 | 1.13 Comm | 0.71368 | 0.71368 | 0.71368 | 0.0 | 2.05 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.01 Other | | 1.496 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 598012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598012 -338.08032 -338.08032 -55.55824 142.73887 -21.786493 -287.62709 -338.08032 0 598100 -338.08085 -338.08085 -6.5386996 -22.309682 -13.991856 16.685439 -338.08085 0 598200 -338.08085 -338.08085 -0.16446781 -2.0074395 1.5811188 -0.067082727 -338.08085 0 598300 -338.08085 -338.08085 0.23751304 0.73660542 -0.083178586 0.059112284 -338.08085 0 598400 -338.08085 -338.08085 -0.034395292 -0.013198132 0.046655279 -0.13664302 -338.08085 0 598500 -338.08085 -338.08085 0.00081840062 -0.00060368571 -1.6701927e-05 0.0030755895 -338.08085 0 598600 -338.08085 -338.08085 0.00014504902 0.0012787042 -0.00065780026 -0.0001857569 -338.08085 0 598700 -338.08085 -338.08085 -0.00010165304 1.5294477e-05 -0.00032197042 1.7168179e-06 -338.08085 0 598800 -338.08085 -338.08085 1.0330484e-09 7.1190621e-09 6.8605849e-09 -1.0880502e-08 -338.08085 0 598862 -338.08085 -338.08085 1.2113032e-08 1.284067e-08 1.2319014e-08 1.1179412e-08 -338.08085 0 Loop time of 31.6511 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.080316618 -338.080854973 -338.080854973 Force two-norm initial, final = 0.394636 2.73119e-11 Force max component initial, final = 0.342161 1.52722e-11 Final line search alpha, max atom move = 1 1.52722e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 92.13 Neigh | 0.53651 | 0.53651 | 0.53651 | 0.0 | 1.70 Comm | 0.65428 | 0.65428 | 0.65428 | 0.0 | 2.07 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.07 Modify | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.01 Other | | 1.277 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598862 -338.13968 -338.13968 -75.844727 205.25051 -28.210576 -404.57412 -338.13968 0 598900 -338.1407 -338.1407 -5.2413971 14.166591 -15.420528 -14.470255 -338.1407 0 599000 -338.14077 -338.14077 0.53697937 3.1466123 -4.7216753 3.1860011 -338.14077 0 599100 -338.14077 -338.14077 0.27200648 -0.74616678 -1.386691 2.9488772 -338.14077 0 599200 -338.14077 -338.14077 -0.15237557 -1.1246529 0.55440447 0.11312168 -338.14077 0 599300 -338.14077 -338.14077 -0.49905368 -0.38274329 -0.54898893 -0.56542882 -338.14077 0 599400 -338.14077 -338.14077 -0.093745135 -0.16606146 -0.18549339 0.070319445 -338.14077 0 599500 -338.14077 -338.14077 0.2359349 0.36597246 0.34818705 -0.0063548103 -338.14077 0 599600 -338.14077 -338.14077 0.027906134 0.032829838 0.0032140413 0.047674521 -338.14077 0 599700 -338.14077 -338.14077 0.00024320967 1.1169565e-05 0.00057782422 0.00014063523 -338.14077 0 599800 -338.14077 -338.14077 1.3642581e-05 1.4617104e-05 8.528731e-06 1.7781907e-05 -338.14077 0 599900 -338.14077 -338.14077 -1.5215221e-08 -1.2853636e-08 -2.6049471e-08 -6.742555e-09 -338.14077 0 599941 -338.14077 -338.14077 2.0181308e-09 5.6097489e-10 2.976513e-09 2.5169045e-09 -338.14077 0 Loop time of 40.4427 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.139684214 -338.140774444 -338.140774444 Force two-norm initial, final = 0.557466 1.22994e-11 Force max component initial, final = 0.481234 3.54027e-12 Final line search alpha, max atom move = 1 3.54027e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.873 | 36.873 | 36.873 | 0.0 | 91.17 Neigh | 1.0306 | 1.0306 | 1.0306 | 0.0 | 2.55 Comm | 0.6144 | 0.6144 | 0.6144 | 0.0 | 1.52 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.01 Other | | 1.921 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599941 -338.21525 -338.21525 -97.828904 255.02333 -34.392826 -514.11721 -338.21525 0 600000 -338.21693 -338.21693 6.0914131 10.676753 20.153552 -12.556066 -338.21693 0 600100 -338.21701 -338.21701 3.8355798 1.9362248 6.2961249 3.2743898 -338.21701 0 600200 -338.21702 -338.21702 0.68575662 -0.37689779 1.5516968 0.88247082 -338.21702 0 600300 -338.21702 -338.21702 0.5359312 0.41515184 -0.10913753 1.3017793 -338.21702 0 600400 -338.21702 -338.21702 0.080833079 0.42768893 -0.053942212 -0.13124748 -338.21702 0 600500 -338.21702 -338.21702 -0.073388121 -0.046550854 -0.30122997 0.12761647 -338.21702 0 600600 -338.21702 -338.21702 0.0039584982 -0.016240514 0.014203408 0.013912601 -338.21702 0 600700 -338.21702 -338.21702 0.00014804856 -0.004789888 0.00083595633 0.0043980773 -338.21702 0 600800 -338.21702 -338.21702 -0.00014091384 -1.9102337e-05 -0.00020720876 -0.00019643042 -338.21702 0 600900 -338.21702 -338.21702 -1.6936923e-08 -6.0592937e-08 -7.0858502e-08 8.064067e-08 -338.21702 0 601000 -338.21702 -338.21702 2.0369646e-09 3.2867945e-09 1.1370887e-08 -8.5467873e-09 -338.21702 0 601039 -338.21702 -338.21702 5.4134437e-09 4.9271229e-09 5.8206636e-09 5.4925447e-09 -338.21702 0 Loop time of 41.8479 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.215254472 -338.217016348 -338.217016348 Force two-norm initial, final = 0.704918 1.31985e-11 Force max component initial, final = 0.611452 6.92206e-12 Final line search alpha, max atom move = 1 6.92206e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.317 | 37.317 | 37.317 | 0.0 | 89.17 Neigh | 1.8661 | 1.8661 | 1.8661 | 0.0 | 4.46 Comm | 0.67514 | 0.67514 | 0.67514 | 0.0 | 1.61 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.0028672 | 0.0028672 | 0.0028672 | 0.0 | 0.01 Other | | 1.986 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 136 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 : 601039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601039 -338.30436 -338.30436 -111.81579 294.52563 -37.36003 -592.61296 -338.30436 0 601100 -338.30669 -338.30669 11.459711 18.002173 7.4293096 8.9476519 -338.30669 0 601200 -338.30678 -338.30678 1.6951865 -0.025757542 3.4498305 1.6614866 -338.30678 0 601300 -338.30679 -338.30679 -0.32804249 -0.77514743 -0.16584457 -0.043135469 -338.30679 0 601400 -338.30679 -338.30679 -0.16931605 -0.13773822 -0.32264005 -0.047569883 -338.30679 0 601500 -338.30679 -338.30679 -0.025738128 -0.20605114 -0.18545065 0.31428741 -338.30679 0 601578 -338.30679 -338.30679 0.010475675 0.065309576 0.035868885 -0.069751435 -338.30679 0 Loop time of 20.7203 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.30436379 -338.306785282 -338.306785282 Force two-norm initial, final = 0.813197 0.000126068 Force max component initial, final = 0.704689 8.29531e-05 Final line search alpha, max atom move = 1 8.29531e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.413 | 18.413 | 18.413 | 0.0 | 88.86 Neigh | 0.87314 | 0.87314 | 0.87314 | 0.0 | 4.21 Comm | 0.45878 | 0.45878 | 0.45878 | 0.0 | 2.21 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.01 Other | | 0.974 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601578 -338.4033 -338.4033 -124.74709 315.67773 -37.744232 -652.17477 -338.4033 0 601600 -338.40581 -338.40581 -99.913512 -82.039087 -181.58424 -36.117207 -338.40581 0 601700 -338.40628 -338.40628 14.24763 9.6977383 18.324326 14.720826 -338.40628 0 601800 -338.40628 -338.40628 0.55236188 1.1376454 0.17595535 0.34348487 -338.40628 0 601900 -338.40628 -338.40628 0.30877193 -0.07852474 0.56066473 0.4441758 -338.40628 0 602000 -338.40628 -338.40628 0.082198067 0.12965757 0.15210477 -0.035168139 -338.40628 0 602100 -338.40628 -338.40628 0.084271699 0.067605063 0.077475214 0.10773482 -338.40628 0 602200 -338.40628 -338.40628 0.035283753 0.055868031 0.034087366 0.015895864 -338.40628 0 602219 -338.40628 -338.40628 0.023921143 0.015959711 -0.010770663 0.06657438 -338.40628 0 Loop time of 24.5723 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.403303795 -338.406281418 -338.406281418 Force two-norm initial, final = 0.8903 8.83978e-05 Force max component initial, final = 0.775356 7.91615e-05 Final line search alpha, max atom move = 1 7.91615e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 90.08 Neigh | 1.0233 | 1.0233 | 1.0233 | 0.0 | 4.16 Comm | 0.51188 | 0.51188 | 0.51188 | 0.0 | 2.08 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 0.9014 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 602219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602219 -338.50726 -338.50726 -127.27917 322.58969 -33.683224 -670.74398 -338.50726 0 602300 -338.51042 -338.51042 5.8679478 -2.3581671 -15.124505 35.086516 -338.51042 0 602400 -338.51051 -338.51051 5.7887138 10.361664 7.5062918 -0.50181396 -338.51051 0 602500 -338.51051 -338.51051 0.47716792 4.845712 -1.2421568 -2.1720514 -338.51051 0 602600 -338.51051 -338.51051 -0.40211765 -0.12424798 0.044019558 -1.1261245 -338.51051 0 602700 -338.51051 -338.51051 0.10170483 0.2059518 0.12407818 -0.024915479 -338.51051 0 602800 -338.51051 -338.51051 -0.089804471 -0.26466234 -0.049056014 0.044304944 -338.51051 0 602900 -338.51051 -338.51051 -0.031051609 -0.040741214 0.023420018 -0.075833631 -338.51051 0 603000 -338.51051 -338.51051 -0.0044336422 -0.012115094 -0.01120663 0.010020797 -338.51051 0 603100 -338.51051 -338.51051 -0.0019193769 0.0016833704 -0.00042150186 -0.0070199992 -338.51051 0 603154 -338.51051 -338.51051 -0.016873338 -0.016329056 -0.022471581 -0.011819376 -338.51051 0 Loop time of 35.6054 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.507256158 -338.510514354 -338.510514354 Force two-norm initial, final = 0.914877 3.62237e-05 Force max component initial, final = 0.797264 2.67076e-05 Final line search alpha, max atom move = 1 2.67076e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.098 | 32.098 | 32.098 | 0.0 | 90.15 Neigh | 1.2766 | 1.2766 | 1.2766 | 0.0 | 3.59 Comm | 0.57166 | 0.57166 | 0.57166 | 0.0 | 1.61 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.01 Other | | 1.656 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 603154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603154 -338.61018 -338.61018 -125.79616 303.79435 -24.714246 -656.46859 -338.61018 0 603200 -338.61314 -338.61314 7.5829879 25.322026 -11.611939 9.0388765 -338.61314 0 603300 -338.61336 -338.61336 1.3513736 -4.9900338 1.8067629 7.2373918 -338.61336 0 603400 -338.61336 -338.61336 -4.2398558 -2.7920259 -4.5345923 -5.3929492 -338.61336 0 603500 -338.61336 -338.61336 1.185827 1.2535459 1.7243149 0.57962022 -338.61336 0 603593 -338.61336 -338.61336 -0.035530498 -0.030506813 -0.022296218 -0.053788462 -338.61336 0 Loop time of 17.1506 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.610178993 -338.613363749 -338.613363749 Force two-norm initial, final = 0.889292 0.00010361 Force max component initial, final = 0.780129 6.39331e-05 Final line search alpha, max atom move = 1 6.39331e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.738 | 14.738 | 14.738 | 0.0 | 85.93 Neigh | 1.076 | 1.076 | 1.076 | 0.0 | 6.27 Comm | 0.46394 | 0.46394 | 0.46394 | 0.0 | 2.71 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.01 Other | | 0.871 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 603593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603593 -338.70511 -338.70511 -115.0708 262.81734 -11.839536 -596.19021 -338.70511 0 603600 -338.70685 -338.70685 30.201819 -20.546565 61.346173 49.805848 -338.70685 0 603700 -338.70777 -338.70777 -1.6429255 0.38647926 -3.7410014 -1.5742545 -338.70777 0 603800 -338.7078 -338.7078 -1.3010188 -2.2232833 0.65821496 -2.3379879 -338.7078 0 603900 -338.7078 -338.7078 -0.043505041 0.040534466 -0.29540881 0.12435922 -338.7078 0 604000 -338.7078 -338.7078 -0.4355066 -0.36806667 -0.61271044 -0.32574269 -338.7078 0 604100 -338.7078 -338.7078 -0.015006974 0.063133628 0.055540904 -0.16369545 -338.7078 0 604200 -338.7078 -338.7078 0.0083112128 0.02654764 0.014277133 -0.015891135 -338.7078 0 604239 -338.7078 -338.7078 0.030011644 0.051874013 0.069157738 -0.030996819 -338.7078 0 Loop time of 24.6637 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.705105638 -338.707801973 -338.707801973 Force two-norm initial, final = 0.801513 0.000113328 Force max component initial, final = 0.708353 8.21607e-05 Final line search alpha, max atom move = 1 8.21607e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 89.79 Neigh | 0.9127 | 0.9127 | 0.9127 | 0.0 | 3.70 Comm | 0.49835 | 0.49835 | 0.49835 | 0.0 | 2.02 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.09 Other | | 1.084 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 604239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604239 -338.78459 -338.78459 -95.615985 198.29958 8.3088671 -493.4564 -338.78459 0 604300 -338.78639 -338.78639 0.8936007 -14.956181 -5.9384317 23.575415 -338.78639 0 604400 -338.78648 -338.78648 0.89734215 0.91051439 1.0541267 0.72738534 -338.78648 0 604500 -338.78648 -338.78648 1.5366254 1.2601395 2.3703311 0.97940567 -338.78648 0 604600 -338.78648 -338.78648 0.22779665 0.39519486 0.070804772 0.2173903 -338.78648 0 604700 -338.78648 -338.78648 -0.14469779 -0.015268918 -0.54464904 0.1258246 -338.78648 0 604800 -338.78648 -338.78648 -0.080610545 0.039874372 -0.12990454 -0.15180146 -338.78648 0 604900 -338.78648 -338.78648 0.17870163 0.27748109 0.20551927 0.053104541 -338.78648 0 605000 -338.78648 -338.78648 -0.0067182696 -0.024422303 0.0037894498 0.00047804425 -338.78648 0 605100 -338.78648 -338.78648 0.000140895 0.00019384909 0.00022401103 4.8248725e-06 -338.78648 0 605200 -338.78648 -338.78648 -4.8470604e-05 -5.8141001e-05 -5.3362734e-05 -3.3908076e-05 -338.78648 0 605300 -338.78648 -338.78648 -9.9773044e-09 2.5998718e-06 2.2267799e-06 -4.8565836e-06 -338.78648 0 605400 -338.78648 -338.78648 2.0909889e-08 4.7648898e-08 1.4757864e-09 1.3604981e-08 -338.78648 0 605500 -338.78648 -338.78648 9.6085497e-09 7.455165e-09 7.5294764e-09 1.3841008e-08 -338.78648 0 605533 -338.78648 -338.78648 3.2061243e-09 2.3152223e-09 3.1515346e-09 4.1516161e-09 -338.78648 0 Loop time of 48.4378 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.784593946 -338.786482283 -338.786482283 Force two-norm initial, final = 0.6551 7.00453e-12 Force max component initial, final = 0.586186 4.93261e-12 Final line search alpha, max atom move = 1 4.93261e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.533 | 44.533 | 44.533 | 0.0 | 91.94 Neigh | 0.7111 | 0.7111 | 0.7111 | 0.0 | 1.47 Comm | 0.84701 | 0.84701 | 0.84701 | 0.0 | 1.75 Output | 0.021115 | 0.021115 | 0.021115 | 0.0 | 0.04 Modify | 0.0033426 | 0.0033426 | 0.0033426 | 0.0 | 0.01 Other | | 2.323 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 605533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605533 -338.84171 -338.84171 -66.427272 115.72185 34.664651 -349.66832 -338.84171 0 605600 -338.84263 -338.84263 -24.434453 -8.8815733 -39.233337 -25.188448 -338.84263 0 605700 -338.84267 -338.84267 -2.9435693 -0.92098519 3.5487814 -11.458504 -338.84267 0 605800 -338.84268 -338.84268 -0.69201009 0.9918208 -3.7694668 0.70161575 -338.84268 0 605900 -338.84268 -338.84268 0.27699275 0.16092244 0.42373765 0.24631817 -338.84268 0 606000 -338.84268 -338.84268 0.00039537736 -0.11449081 0.18440188 -0.068724936 -338.84268 0 606100 -338.84268 -338.84268 0.073652884 0.097432296 0.026516598 0.097009759 -338.84268 0 606200 -338.84268 -338.84268 -0.0070435984 -0.014215683 0.0052197799 -0.012134892 -338.84268 0 606300 -338.84268 -338.84268 -1.4042039e-05 -0.00028054202 0.00024113949 -2.7235915e-06 -338.84268 0 606400 -338.84268 -338.84268 -3.4379138e-07 -2.8686088e-07 -4.2656108e-07 -3.1795217e-07 -338.84268 0 606500 -338.84268 -338.84268 3.2214279e-09 7.2748902e-09 2.5107025e-09 -1.2130904e-10 -338.84268 0 606520 -338.84268 -338.84268 2.3724209e-08 3.0609367e-08 -3.1149273e-09 4.3678186e-08 -338.84268 0 Loop time of 37.0239 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.841708662 -338.842676728 -338.842676728 Force two-norm initial, final = 0.456693 6.55391e-11 Force max component initial, final = 0.415317 5.18851e-11 Final line search alpha, max atom move = 1 5.18851e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.146 | 34.146 | 34.146 | 0.0 | 92.23 Neigh | 0.73977 | 0.73977 | 0.73977 | 0.0 | 2.00 Comm | 0.62426 | 0.62426 | 0.62426 | 0.0 | 1.69 Output | 0.016921 | 0.016921 | 0.016921 | 0.0 | 0.05 Modify | 0.0025685 | 0.0025685 | 0.0025685 | 0.0 | 0.01 Other | | 1.494 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 606520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606520 -338.87119 -338.87119 -35.364852 14.448829 59.996588 -180.53997 -338.87119 0 606600 -338.87146 -338.87146 -0.67624661 1.0255467 -3.7209887 0.66670211 -338.87146 0 606700 -338.87146 -338.87146 0.83994107 0.93157007 0.41089668 1.1773565 -338.87146 0 606800 -338.87146 -338.87146 0.26698274 0.31611571 0.87953986 -0.39470736 -338.87146 0 606900 -338.87146 -338.87146 0.065728911 -0.12892282 -0.22418852 0.55029808 -338.87146 0 607000 -338.87146 -338.87146 -0.0090911068 -0.0020724071 0.0061630313 -0.031363945 -338.87146 0 607100 -338.87146 -338.87146 -0.00043200155 0.00817275 0.0020585318 -0.011527286 -338.87146 0 607200 -338.87146 -338.87146 0.004834839 0.0047445281 0.014002103 -0.0042421145 -338.87146 0 607300 -338.87146 -338.87146 2.4491463e-06 1.3061145e-05 -1.0286814e-05 4.5731084e-06 -338.87146 0 607400 -338.87146 -338.87146 3.2573772e-08 3.6261345e-08 4.0637465e-08 2.0822505e-08 -338.87146 0 607500 -338.87146 -338.87146 -6.3013296e-09 -3.6689763e-08 1.5951374e-08 1.8344005e-09 -338.87146 0 607599 -338.87146 -338.87146 1.1696666e-09 -6.0765639e-10 2.0166238e-09 2.1000323e-09 -338.87146 0 Loop time of 39.865 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871194719 -338.871463497 -338.871463497 Force two-norm initial, final = 0.235965 4.03133e-12 Force max component initial, final = 0.214414 2.49422e-12 Final line search alpha, max atom move = 1 2.49422e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.2 | 37.2 | 37.2 | 0.0 | 93.32 Neigh | 0.24232 | 0.24232 | 0.24232 | 0.0 | 0.61 Comm | 0.64132 | 0.64132 | 0.64132 | 0.0 | 1.61 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.023307 | 0.023307 | 0.023307 | 0.0 | 0.06 Other | | 1.757 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 607599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607599 -338.8708 -338.8708 0.64864894 -90.151479 86.102197 5.9952281 -338.8708 0 607600 -338.87081 -338.87081 -0.91883054 5.6840477 -5.69628 -2.7442593 -338.87081 0 607700 -338.87083 -338.87083 -0.6457248 -0.94171179 -0.97382759 -0.02163501 -338.87083 0 607800 -338.87083 -338.87083 0.33929711 0.20869153 1.4577984 -0.64859859 -338.87083 0 607900 -338.87083 -338.87083 -0.27861639 -0.42616571 -0.024964436 -0.38471902 -338.87083 0 608000 -338.87083 -338.87083 -0.17785725 0.11695646 -0.56497428 -0.085553926 -338.87083 0 608100 -338.87083 -338.87083 -0.031403391 -0.013052192 0.023248868 -0.10440685 -338.87083 0 608200 -338.87083 -338.87083 0.0023655812 0.0013460171 -0.013396991 0.019147717 -338.87083 0 608213 -338.87083 -338.87083 0.0037644214 0.0162486 0.00013436646 -0.0050897019 -338.87083 0 Loop time of 22.5813 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870795825 -338.870825977 -338.870825977 Force two-norm initial, final = 0.14938 2.14756e-05 Force max component initial, final = 0.107061 1.92981e-05 Final line search alpha, max atom move = 1 1.92981e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.22 | 21.22 | 21.22 | 0.0 | 93.97 Neigh | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.61 Comm | 0.24414 | 0.24414 | 0.24414 | 0.0 | 1.08 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.9773 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608213 -338.84189 -338.84189 34.656497 -187.72531 108.3532 183.3416 -338.84189 0 608300 -338.84219 -338.84219 -2.862273 -5.423918 2.5679779 -5.730879 -338.84219 0 608400 -338.84219 -338.84219 -0.4892959 0.33787733 -2.8562977 1.0505327 -338.84219 0 608500 -338.84219 -338.84219 -0.44588517 0.04692669 -0.69822475 -0.68635745 -338.84219 0 608600 -338.84219 -338.84219 0.5912519 0.58440958 0.15660977 1.0327364 -338.84219 0 608700 -338.84219 -338.84219 -0.0080730008 -0.12000665 0.014152886 0.081634766 -338.84219 0 608800 -338.84219 -338.84219 -0.0040992429 0.014658855 0.087462431 -0.11441901 -338.84219 0 608900 -338.84219 -338.84219 0.043617372 0.029415177 0.11644432 -0.015007385 -338.84219 0 609000 -338.84219 -338.84219 0.0023438373 0.011995057 -0.019964376 0.015000831 -338.84219 0 609100 -338.84219 -338.84219 -0.00090207294 -0.010036218 0.0028626767 0.0044673224 -338.84219 0 609200 -338.84219 -338.84219 -0.00086911617 -0.00072124133 -0.0015494587 -0.00033664848 -338.84219 0 609300 -338.84219 -338.84219 -6.7703447e-07 2.0874618e-07 -2.6708359e-06 4.3098627e-07 -338.84219 0 609362 -338.84219 -338.84219 -1.5650482e-08 5.3250506e-08 -6.8597325e-08 -3.1604625e-08 -338.84219 0 Loop time of 43.999 on 1 procs for 1149 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 = -338.841886001 -338.84219125 -338.84219125 Force two-norm initial, final = 0.343828 1.1968e-10 Force max component initial, final = 0.222937 8.14578e-11 Final line search alpha, max atom move = 1 8.14578e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.823 | 40.823 | 40.823 | 0.0 | 92.78 Neigh | 0.40026 | 0.40026 | 0.40026 | 0.0 | 0.91 Comm | 0.84871 | 0.84871 | 0.84871 | 0.0 | 1.93 Output | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.00 Modify | 0.024034 | 0.024034 | 0.024034 | 0.0 | 0.05 Other | | 1.902 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609362 -338.78909 -338.78909 64.228633 -270.81187 125.59713 337.90064 -338.78909 0 609400 -338.78996 -338.78996 -4.7878312 -11.585826 -2.8690769 0.091409473 -338.78996 0 609500 -338.79 -338.79 0.40823644 2.5465883 0.73871486 -2.0605939 -338.79 0 609600 -338.79001 -338.79001 -0.27976851 -2.1817196 1.1128082 0.22960587 -338.79001 0 609700 -338.79001 -338.79001 0.34097054 1.1039577 0.9058046 -0.98685071 -338.79001 0 609800 -338.79001 -338.79001 0.2060159 0.02498514 0.22078411 0.37227846 -338.79001 0 609900 -338.79001 -338.79001 0.02636651 0.025329161 0.056308788 -0.0025384191 -338.79001 0 609967 -338.79001 -338.79001 -0.0041343583 0.03668016 -0.057479471 0.0083962359 -338.79001 0 Loop time of 24.3258 on 1 procs for 605 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 = -338.789091136 -338.790007344 -338.790007344 Force two-norm initial, final = 0.548809 8.90173e-05 Force max component initial, final = 0.4013 6.82599e-05 Final line search alpha, max atom move = 1 6.82599e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.196 | 22.196 | 22.196 | 0.0 | 91.25 Neigh | 0.65948 | 0.65948 | 0.65948 | 0.0 | 2.71 Comm | 0.57878 | 0.57878 | 0.57878 | 0.0 | 2.38 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.8894 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609967 -338.71918 -338.71918 88.706125 -324.05147 135.42096 454.74889 -338.71918 0 610000 -338.72062 -338.72062 -25.175375 -25.672182 -43.738414 -6.1155281 -338.72062 0 610100 -338.72075 -338.72075 0.45355796 0.89951737 1.5088606 -1.047704 -338.72075 0 610200 -338.72075 -338.72075 0.81102026 1.8972453 -0.46485789 1.0006734 -338.72075 0 610300 -338.72075 -338.72075 0.060043507 0.22636024 -0.55211612 0.5058864 -338.72075 0 610400 -338.72075 -338.72075 -0.12610284 -0.34022504 0.388505 -0.42658849 -338.72075 0 610500 -338.72075 -338.72075 -0.055734602 0.052691995 0.076198033 -0.29609383 -338.72075 0 610600 -338.72075 -338.72075 -0.0040725865 0.015758804 0.010483102 -0.038459666 -338.72075 0 610700 -338.72075 -338.72075 -0.0031197531 0.0061846694 -0.015997027 0.00045309839 -338.72075 0 610800 -338.72075 -338.72075 -2.2715639e-05 -0.00013890884 -0.00021862083 0.00028938276 -338.72075 0 610900 -338.72075 -338.72075 3.6733493e-07 2.3190654e-07 3.2199849e-07 5.4809976e-07 -338.72075 0 611000 -338.72075 -338.72075 7.1897497e-10 -3.9605165e-10 3.751614e-09 -1.1986374e-09 -338.72075 0 611007 -338.72075 -338.72075 5.7561486e-09 2.0941701e-08 6.8648067e-09 -1.0538062e-08 -338.72075 0 Loop time of 40.5435 on 1 procs for 1040 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 = -338.719176244 -338.720753814 -338.720753814 Force two-norm initial, final = 0.700897 2.92885e-11 Force max component initial, final = 0.540123 2.48849e-11 Final line search alpha, max atom move = 1 2.48849e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.112 | 37.112 | 37.112 | 0.0 | 91.54 Neigh | 0.80583 | 0.80583 | 0.80583 | 0.0 | 1.99 Comm | 0.85637 | 0.85637 | 0.85637 | 0.0 | 2.11 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.00 Modify | 0.019024 | 0.019024 | 0.019024 | 0.0 | 0.05 Other | | 1.75 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 611007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611007 -338.63968 -338.63968 100.52975 -357.57385 137.48323 521.67989 -338.63968 0 611100 -338.64168 -338.64168 1.3453185 2.463178 -1.6886691 3.2614467 -338.64168 0 611200 -338.64169 -338.64169 0.33072946 1.0067233 -1.4572833 1.4427484 -338.64169 0 611300 -338.64169 -338.64169 1.6185476 1.7092569 1.7674993 1.3788865 -338.64169 0 611400 -338.64169 -338.64169 -0.11945018 -0.2761318 -0.19904045 0.11682172 -338.64169 0 611500 -338.64169 -338.64169 -0.11005474 -0.11501309 -0.25677968 0.041628545 -338.64169 0 611600 -338.64169 -338.64169 -0.16745168 -0.23908581 -0.18003581 -0.08323342 -338.64169 0 611700 -338.64169 -338.64169 -0.016238305 -0.075344814 -0.052274843 0.078904743 -338.64169 0 611800 -338.64169 -338.64169 0.00060797221 -0.0010690242 0.0013720801 0.0015208608 -338.64169 0 611900 -338.64169 -338.64169 2.9446058e-06 7.3981684e-08 3.2278217e-06 5.5320141e-06 -338.64169 0 612000 -338.64169 -338.64169 -1.5812225e-09 -3.8684353e-07 2.2687196e-07 1.5522789e-07 -338.64169 0 612100 -338.64169 -338.64169 -2.7582479e-09 -8.7471079e-09 -9.2750848e-10 1.3998728e-09 -338.64169 0 612133 -338.64169 -338.64169 -1.2086997e-08 1.3158666e-08 -2.554978e-08 -2.3869876e-08 -338.64169 0 Loop time of 41.7506 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.639679664 -338.641692905 -338.641692905 Force two-norm initial, final = 0.79028 4.56526e-11 Force max component initial, final = 0.619709 3.03502e-11 Final line search alpha, max atom move = 1 3.03502e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.152 | 38.152 | 38.152 | 0.0 | 91.38 Neigh | 0.73573 | 0.73573 | 0.73573 | 0.0 | 1.76 Comm | 0.84685 | 0.84685 | 0.84685 | 0.0 | 2.03 Output | 0.020949 | 0.020949 | 0.020949 | 0.0 | 0.05 Modify | 0.039468 | 0.039468 | 0.039468 | 0.0 | 0.09 Other | | 1.956 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612133 -338.55773 -338.55773 105.96162 -361.23082 132.4049 546.71077 -338.55773 0 612200 -338.55978 -338.55978 19.264845 24.95653 21.24598 11.592024 -338.55978 0 612300 -338.55986 -338.55986 2.4082677 4.7060237 -13.274856 15.793636 -338.55986 0 612400 -338.55987 -338.55987 -0.39118068 -0.61538343 -1.9959385 1.4377799 -338.55987 0 612500 -338.55987 -338.55987 -0.41482372 0.11138977 0.50076763 -1.8566285 -338.55987 0 612600 -338.55987 -338.55987 -0.17258553 0.074545496 -0.11465748 -0.4776446 -338.55987 0 612700 -338.55987 -338.55987 -0.084670846 -0.13145999 -0.11268624 -0.0098663065 -338.55987 0 612800 -338.55987 -338.55987 0.077898381 0.012808851 0.074564361 0.14632193 -338.55987 0 612879 -338.55987 -338.55987 -0.0019787639 0.0072669333 -0.0013381696 -0.011865056 -338.55987 0 Loop time of 29.4949 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.55772835 -338.559866519 -338.559866519 Force two-norm initial, final = 0.816565 2.78751e-05 Force max component initial, final = 0.64954 1.40945e-05 Final line search alpha, max atom move = 1 1.40945e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.408 | 25.408 | 25.408 | 0.0 | 86.15 Neigh | 2.0889 | 2.0889 | 2.0889 | 0.0 | 7.08 Comm | 0.62241 | 0.62241 | 0.62241 | 0.0 | 2.11 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.08 Other | | 1.352 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612879 -338.47955 -338.47955 100.73715 -342.26262 118.61704 525.85702 -338.47955 0 612900 -338.48125 -338.48125 -94.799545 -94.284415 -100.94773 -89.16649 -338.48125 0 613000 -338.48148 -338.48148 -0.3263479 -4.527629 2.5781895 0.97039587 -338.48148 0 613100 -338.48149 -338.48149 -0.36405497 -0.79212618 -1.4861175 1.1860788 -338.48149 0 613200 -338.48149 -338.48149 -0.50022651 -0.97900354 0.056716704 -0.5783927 -338.48149 0 613300 -338.48149 -338.48149 -0.030478574 -0.31902334 -0.18125011 0.40883773 -338.48149 0 613400 -338.48149 -338.48149 0.021366597 0.06362895 -0.0024992232 0.0029700649 -338.48149 0 613500 -338.48149 -338.48149 0.035766474 0.062899146 0.0017738609 0.042626415 -338.48149 0 613600 -338.48149 -338.48149 -0.0047721157 -0.010590363 0.013056385 -0.016782369 -338.48149 0 613700 -338.48149 -338.48149 0.0016615537 0.0025745127 0.0022830588 0.00012708954 -338.48149 0 613800 -338.48149 -338.48149 -0.00019249831 4.3628494e-07 3.0180871e-05 -0.00060811207 -338.48149 0 613900 -338.48149 -338.48149 -3.2250696e-06 -4.6469891e-06 -4.9443024e-06 -8.3917256e-08 -338.48149 0 614000 -338.48149 -338.48149 3.4647844e-09 9.2422751e-08 -8.2059062e-08 3.0664618e-11 -338.48149 0 614100 -338.48149 -338.48149 2.3836325e-08 2.2090812e-08 5.7267468e-08 -7.8493031e-09 -338.48149 0 614156 -338.48149 -338.48149 -1.1261228e-09 2.2494663e-09 5.5823591e-10 -6.1860706e-09 -338.48149 0 Loop time of 47.5509 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.479549834 -338.481491938 -338.481491938 Force two-norm initial, final = 0.780207 1.13881e-11 Force max component initial, final = 0.624864 7.34974e-12 Final line search alpha, max atom move = 1 7.34974e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.804 | 43.804 | 43.804 | 0.0 | 92.12 Neigh | 0.90965 | 0.90965 | 0.90965 | 0.0 | 1.91 Comm | 0.89832 | 0.89832 | 0.89832 | 0.0 | 1.89 Output | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.04 Modify | 0.019656 | 0.019656 | 0.019656 | 0.0 | 0.04 Other | | 1.898 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 614156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614156 -338.41012 -338.41012 90.811703 -300.32116 103.60352 469.15275 -338.41012 0 614200 -338.41156 -338.41156 19.306001 6.110003 37.398943 14.409058 -338.41156 0 614300 -338.41164 -338.41164 -1.4703003 -1.7162106 1.8533004 -4.5479906 -338.41164 0 614400 -338.41164 -338.41164 1.004652 1.0144564 0.96023664 1.039263 -338.41164 0 614500 -338.41164 -338.41164 0.1508112 0.041052896 0.65293071 -0.24155002 -338.41164 0 614600 -338.41164 -338.41164 -0.1908863 -0.19572532 -0.26926138 -0.1076722 -338.41164 0 614700 -338.41164 -338.41164 0.022055705 0.064179393 0.045817997 -0.043830276 -338.41164 0 614800 -338.41164 -338.41164 -0.0013599189 0.012705442 0.010892961 -0.027678159 -338.41164 0 614804 -338.41164 -338.41164 0.0047818761 -0.0026105527 0.015351924 0.001604257 -338.41164 0 Loop time of 24.2462 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.410115451 -338.411644514 -338.411644514 Force two-norm initial, final = 0.69256 1.95327e-05 Force max component initial, final = 0.557571 1.82456e-05 Final line search alpha, max atom move = 0.5 9.12281e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.085 | 22.085 | 22.085 | 0.0 | 91.08 Neigh | 0.67578 | 0.67578 | 0.67578 | 0.0 | 2.79 Comm | 0.48265 | 0.48265 | 0.48265 | 0.0 | 1.99 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.01 Other | | 1.001 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614804 -338.35323 -338.35323 74.88643 -245.44051 81.455655 388.64415 -338.35323 0 614900 -338.35426 -338.35426 -0.54516187 -0.86757576 -0.89386533 0.12595548 -338.35426 0 615000 -338.35426 -338.35426 0.67601768 0.37809297 0.58786043 1.0620997 -338.35426 0 615100 -338.35426 -338.35426 -0.11189914 0.12725513 -0.40074035 -0.062212204 -338.35426 0 615200 -338.35426 -338.35426 0.55815472 0.71873606 0.78504825 0.17067987 -338.35426 0 615300 -338.35426 -338.35426 -0.029433601 -0.10671885 -0.0029205569 0.021338603 -338.35426 0 615400 -338.35426 -338.35426 0.0078631379 0.031686833 0.00040658181 -0.0085040011 -338.35426 0 615500 -338.35426 -338.35426 -0.00064392454 -0.0023164842 -0.00014275559 0.00052746618 -338.35426 0 615600 -338.35426 -338.35426 1.5373415e-07 -7.6932885e-07 1.1730158e-06 5.7515524e-08 -338.35426 0 615621 -338.35426 -338.35426 -6.0916457e-09 -3.6746285e-07 2.7472749e-07 7.4460422e-08 -338.35426 0 Loop time of 30.1916 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.353231084 -338.354264154 -338.354264154 Force two-norm initial, final = 0.570582 6.06745e-10 Force max component initial, final = 0.461957 4.36923e-10 Final line search alpha, max atom move = 1 4.36923e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.716 | 27.716 | 27.716 | 0.0 | 91.80 Neigh | 0.68201 | 0.68201 | 0.68201 | 0.0 | 2.26 Comm | 0.49726 | 0.49726 | 0.49726 | 0.0 | 1.65 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.294 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615621 -338.31159 -338.31159 53.348318 -181.55384 57.7078 283.89099 -338.31159 0 615700 -338.31213 -338.31213 2.8568108 14.142596 -9.361047 3.7888835 -338.31213 0 615800 -338.31214 -338.31214 0.76054421 1.7516982 0.49891616 0.031018257 -338.31214 0 615900 -338.31214 -338.31214 -0.024611132 0.98720528 -0.059695301 -1.0013434 -338.31214 0 616000 -338.31214 -338.31214 -0.78801803 -0.93146955 -0.69414624 -0.7384383 -338.31214 0 616089 -338.31214 -338.31214 0.0079414798 -0.020055623 -0.019761662 0.063641724 -338.31214 0 Loop time of 17.6544 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.311588824 -338.312141946 -338.312141946 Force two-norm initial, final = 0.417957 9.11107e-05 Force max component initial, final = 0.337488 7.56519e-05 Final line search alpha, max atom move = 1 7.56519e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.002 | 16.002 | 16.002 | 0.0 | 90.64 Neigh | 0.56951 | 0.56951 | 0.56951 | 0.0 | 3.23 Comm | 0.25091 | 0.25091 | 0.25091 | 0.0 | 1.42 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.8304 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616089 -338.28697 -338.28697 31.79461 -106.94768 34.002799 168.32871 -338.28697 0 616100 -338.28712 -338.28712 -4.9112119 -1.1975177 -23.354849 9.8187311 -338.28712 0 616200 -338.28716 -338.28716 1.1780389 1.7591399 4.3101184 -2.5351415 -338.28716 0 616300 -338.28716 -338.28716 -1.7190217 -3.1303788 0.074332089 -2.1010184 -338.28716 0 616400 -338.28716 -338.28716 0.39591487 -0.1821325 0.76600186 0.60387524 -338.28716 0 616500 -338.28716 -338.28716 -0.088750206 0.10311321 -0.1017345 -0.26762933 -338.28716 0 616600 -338.28716 -338.28716 0.03072103 -0.0093745582 -0.04698623 0.14852388 -338.28716 0 616700 -338.28716 -338.28716 0.0075753902 0.023860945 0.06442252 -0.065557295 -338.28716 0 616751 -338.28716 -338.28716 -0.04422687 -0.081304252 -0.06288086 0.011504502 -338.28716 0 Loop time of 24.3196 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.28696576 -338.287164731 -338.287164731 Force two-norm initial, final = 0.247512 0.000141438 Force max component initial, final = 0.200126 9.66752e-05 Final line search alpha, max atom move = 1 9.66752e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.348 | 22.348 | 22.348 | 0.0 | 91.89 Neigh | 0.26247 | 0.26247 | 0.26247 | 0.0 | 1.08 Comm | 0.46879 | 0.46879 | 0.46879 | 0.0 | 1.93 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 1.238 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 616751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616751 -338.28034 -338.28034 8.3063232 -30.089408 9.5758544 45.432524 -338.28034 0 616800 -338.28036 -338.28036 0.0043634786 -0.47327534 -0.6266643 1.1130301 -338.28036 0 616900 -338.28036 -338.28036 0.11969886 0.12697532 0.83240505 -0.60028381 -338.28036 0 617000 -338.28036 -338.28036 -0.47718826 0.053598221 0.44164421 -1.9268072 -338.28036 0 617100 -338.28036 -338.28036 -0.24474588 0.14364431 -0.4116715 -0.46621044 -338.28036 0 617200 -338.28036 -338.28036 0.13016535 0.20101395 0.070502127 0.11897997 -338.28036 0 617300 -338.28036 -338.28036 -0.068545389 -0.087930883 -0.166959 0.049253719 -338.28036 0 617357 -338.28036 -338.28036 -0.050342482 -0.081521986 -0.044910468 -0.024594992 -338.28036 0 Loop time of 22.0324 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.280338946 -338.280361033 -338.280361033 Force two-norm initial, final = 0.0685984 0.000130387 Force max component initial, final = 0.0540175 9.693e-05 Final line search alpha, max atom move = 1 9.693e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.547 | 20.547 | 20.547 | 0.0 | 93.26 Neigh | 0.031925 | 0.031925 | 0.031925 | 0.0 | 0.14 Comm | 0.39832 | 0.39832 | 0.39832 | 0.0 | 1.81 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.01 Other | | 1.053 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617357 -338.29194 -338.29194 -14.853907 47.394149 -14.486549 -77.469321 -338.29194 0 617400 -338.29199 -338.29199 2.9232644 6.4380548 0.93992585 1.3918124 -338.29199 0 617500 -338.29199 -338.29199 0.22065473 0.15264668 0.065669225 0.44364829 -338.29199 0 617600 -338.29199 -338.29199 -0.29538549 -0.0039739125 -0.30913788 -0.57304467 -338.29199 0 617700 -338.29199 -338.29199 0.035176298 0.039574104 0.0681725 -0.0022177111 -338.29199 0 617800 -338.29199 -338.29199 -0.0077495255 -0.0053195677 -0.0090567263 -0.0088722824 -338.29199 0 617900 -338.29199 -338.29199 -0.0011314475 -0.0016503836 -0.0005021967 -0.0012417623 -338.29199 0 618000 -338.29199 -338.29199 -6.3232276e-05 0.0012781974 -0.00051483396 -0.00095306023 -338.29199 0 618100 -338.29199 -338.29199 -6.7952555e-07 -3.4829117e-05 2.1475872e-05 1.1314669e-05 -338.29199 0 618199 -338.29199 -338.29199 1.4235712e-08 3.3993269e-09 3.0194367e-08 9.1134431e-09 -338.29199 0 Loop time of 30.7778 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.291943539 -338.291992576 -338.291992576 Force two-norm initial, final = 0.113102 9.41407e-11 Force max component initial, final = 0.0921094 3.59002e-11 Final line search alpha, max atom move = 1 3.59002e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.417 | 28.417 | 28.417 | 0.0 | 92.33 Neigh | 0.17703 | 0.17703 | 0.17703 | 0.0 | 0.58 Comm | 0.56575 | 0.56575 | 0.56575 | 0.0 | 1.84 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 1.616 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 618199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618199 -338.32133 -338.32133 -38.581577 122.95181 -40.808548 -197.88799 -338.32133 0 618200 -338.32136 -338.32136 28.03479 41.580848 4.0845893 38.438933 -338.32136 0 618300 -338.3216 -338.3216 -4.1866832 1.1969312 -2.3003527 -11.456628 -338.3216 0 618400 -338.3216 -338.3216 -0.80801049 -0.80194051 -1.8017066 0.1796156 -338.3216 0 618500 -338.3216 -338.3216 -0.42353951 -0.57209807 0.41491562 -1.1134361 -338.3216 0 618600 -338.3216 -338.3216 -0.70468668 -1.2214385 -0.59671182 -0.29590976 -338.3216 0 618700 -338.3216 -338.3216 0.035250173 0.0099501075 0.030200816 0.065599595 -338.3216 0 618758 -338.3216 -338.3216 -0.015169424 -0.011048323 -0.014982997 -0.019476954 -338.3216 0 Loop time of 20.6916 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.321329096 -338.321603906 -338.321603906 Force two-norm initial, final = 0.289269 3.5687e-05 Force max component initial, final = 0.235279 2.31581e-05 Final line search alpha, max atom move = 1 2.31581e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 91.99 Neigh | 0.40251 | 0.40251 | 0.40251 | 0.0 | 1.95 Comm | 0.30339 | 0.30339 | 0.30339 | 0.0 | 1.47 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.9494 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618758 -338.36728 -338.36728 -58.55372 192.55736 -63.177855 -305.04066 -338.36728 0 618800 -338.36789 -338.36789 -14.902327 -22.089435 -1.9789528 -20.638593 -338.36789 0 618900 -338.36793 -338.36793 -1.0350729 -1.5583691 -1.3263561 -0.22049347 -338.36793 0 619000 -338.36794 -338.36794 -0.42815916 -0.30049151 0.60117573 -1.5851617 -338.36794 0 619100 -338.36794 -338.36794 0.036271924 -0.015641674 0.11471874 0.009738709 -338.36794 0 619200 -338.36794 -338.36794 -0.054413839 -0.1646146 0.028618421 -0.027245339 -338.36794 0 619300 -338.36794 -338.36794 0.0091898025 0.0078414325 0.010675205 0.0090527699 -338.36794 0 619400 -338.36794 -338.36794 0.0015080989 0.00092323778 0.0016474039 0.0019536552 -338.36794 0 619500 -338.36794 -338.36794 9.9204003e-08 -9.1167845e-06 4.1537994e-06 5.2605972e-06 -338.36794 0 619574 -338.36794 -338.36794 3.5043639e-09 1.2761343e-08 1.3014687e-08 -1.5262939e-08 -338.36794 0 Loop time of 30.4079 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.367278909 -338.367935946 -338.367935946 Force two-norm initial, final = 0.447755 4.09208e-11 Force max component initial, final = 0.362655 1.8147e-11 Final line search alpha, max atom move = 1 1.8147e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.739 | 27.739 | 27.739 | 0.0 | 91.22 Neigh | 0.7249 | 0.7249 | 0.7249 | 0.0 | 2.38 Comm | 0.43878 | 0.43878 | 0.43878 | 0.0 | 1.44 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.01 Other | | 1.503 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 619574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619574 -338.42777 -338.42777 -75.777796 253.87402 -83.058476 -398.14893 -338.42777 0 619600 -338.42878 -338.42878 35.624825 48.525224 -24.469741 82.818991 -338.42878 0 619700 -338.4289 -338.4289 -4.8773903 9.4151836 -16.622657 -7.4246975 -338.4289 0 619800 -338.4289 -338.4289 -0.77856857 1.0454404 -2.5999807 -0.78116541 -338.4289 0 619900 -338.4289 -338.4289 -0.2747424 -0.42095534 -0.15340078 -0.24987108 -338.4289 0 620000 -338.4289 -338.4289 -0.094889593 -0.13689259 -0.04441543 -0.10336076 -338.4289 0 620100 -338.4289 -338.4289 -0.1276797 -0.10292197 -0.10078756 -0.17932956 -338.4289 0 620200 -338.4289 -338.4289 -0.0079319368 -0.014611567 -0.014324779 0.0051405361 -338.4289 0 620300 -338.4289 -338.4289 -0.0014375007 0.0033270427 -0.0026472848 -0.0049922601 -338.4289 0 620400 -338.4289 -338.4289 0.00032781011 -0.0011224476 -0.00088353477 0.0029894127 -338.4289 0 620500 -338.4289 -338.4289 0.0017100391 -0.00028757298 2.2590336e-05 0.0053950999 -338.4289 0 620570 -338.4289 -338.4289 0.00068422783 0.00093631098 0.00090989771 0.00020647479 -338.4289 0 Loop time of 37.0327 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.427768055 -338.428900348 -338.428900348 Force two-norm initial, final = 0.586005 1.67108e-06 Force max component initial, final = 0.473302 1.11266e-06 Final line search alpha, max atom move = 1 1.11266e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.813 | 33.813 | 33.813 | 0.0 | 91.31 Neigh | 0.88005 | 0.88005 | 0.88005 | 0.0 | 2.38 Comm | 0.63896 | 0.63896 | 0.63896 | 0.0 | 1.73 Output | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.00 Modify | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.01 Other | | 1.698 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620570 -338.4998 -338.4998 -90.545661 301.64183 -103.99361 -469.2852 -338.4998 0 620600 -338.50128 -338.50128 -25.352665 -62.365203 6.50749 -20.20028 -338.50128 0 620700 -338.5014 -338.5014 1.021892 -0.38318635 1.7951841 1.6536782 -338.5014 0 620800 -338.50141 -338.50141 -0.11730221 0.050151746 0.49275647 -0.89481486 -338.50141 0 620900 -338.50141 -338.50141 0.011052357 -0.053880232 -0.042976535 0.13001384 -338.50141 0 621000 -338.50141 -338.50141 0.028241728 0.0080586657 0.011371317 0.065295201 -338.50141 0 621100 -338.50141 -338.50141 0.030022055 0.044137437 0.074886063 -0.028957335 -338.50141 0 621148 -338.50141 -338.50141 -0.001745103 -0.0067263761 0.0043669851 -0.0028759182 -338.50141 0 Loop time of 21.6835 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 = -338.499804472 -338.501405424 -338.501405424 Force two-norm initial, final = 0.693446 1.12298e-05 Force max component initial, final = 0.557788 7.9917e-06 Final line search alpha, max atom move = 1 7.9917e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.665 | 19.665 | 19.665 | 0.0 | 90.69 Neigh | 0.6487 | 0.6487 | 0.6487 | 0.0 | 2.99 Comm | 0.32164 | 0.32164 | 0.32164 | 0.0 | 1.48 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 1.046 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621148 -338.57928 -338.57928 -98.453308 333.90821 -116.65006 -512.61808 -338.57928 0 621200 -338.58113 -338.58113 -0.47047029 11.403822 -8.1207568 -4.6944757 -338.58113 0 621300 -338.58123 -338.58123 -0.35483504 0.26403243 -2.112757 0.78421944 -338.58123 0 621400 -338.58123 -338.58123 -0.88535902 0.5291001 -1.3523625 -1.8328147 -338.58123 0 621500 -338.58123 -338.58123 -0.10361231 -0.30111148 -0.34178796 0.33206251 -338.58123 0 621600 -338.58123 -338.58123 0.081075354 -0.068705525 0.20145705 0.11047453 -338.58123 0 621700 -338.58123 -338.58123 -0.017996037 -0.047594263 0.030165903 -0.036559753 -338.58123 0 621800 -338.58123 -338.58123 -0.019484964 -0.03328185 -0.024043659 -0.001129384 -338.58123 0 621900 -338.58123 -338.58123 0.00047503954 -5.5161076e-05 0.00024966944 0.0012306103 -338.58123 0 622000 -338.58123 -338.58123 -9.5584598e-09 5.5463719e-08 -3.1618404e-08 -5.2520694e-08 -338.58123 0 622100 -338.58123 -338.58123 -6.8627232e-08 4.1188339e-08 -1.9820204e-07 -4.8867994e-08 -338.58123 0 622102 -338.58123 -338.58123 -1.458097e-08 -8.042774e-10 7.8543543e-09 -5.0792987e-08 -338.58123 0 Loop time of 35.1968 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.579283236 -338.581233305 -338.581233305 Force two-norm initial, final = 0.760867 6.63618e-11 Force max component initial, final = 0.609202 6.03718e-11 Final line search alpha, max atom move = 1 6.03718e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.173 | 32.173 | 32.173 | 0.0 | 91.41 Neigh | 0.6729 | 0.6729 | 0.6729 | 0.0 | 1.91 Comm | 0.6484 | 0.6484 | 0.6484 | 0.0 | 1.84 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.06 Other | | 1.679 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622102 -338.66091 -338.66091 -99.666463 347.0086 -127.07724 -518.93074 -338.66091 0 622200 -338.66295 -338.66295 9.6031104 4.557992 19.16971 5.0816294 -338.66295 0 622300 -338.66297 -338.66297 -0.96694707 -2.8132016 4.8681914 -4.955831 -338.66297 0 622400 -338.66297 -338.66297 1.0095082 -1.8171327 3.9088037 0.93685344 -338.66297 0 622500 -338.66297 -338.66297 1.0388127 0.61577277 1.5129423 0.98772309 -338.66297 0 622600 -338.66297 -338.66297 -0.082837243 -0.13176986 0.11458428 -0.23132614 -338.66297 0 622700 -338.66297 -338.66297 -0.066043148 -0.12667475 -0.070998348 -0.0004563509 -338.66297 0 622800 -338.66297 -338.66297 -0.04920885 -0.096922871 -0.064946914 0.014243235 -338.66297 0 622887 -338.66297 -338.66297 0.033401202 0.053919225 0.003085675 0.043198706 -338.66297 0 Loop time of 29.447 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.660912594 -338.662970274 -338.662970274 Force two-norm initial, final = 0.778091 8.75599e-05 Force max component initial, final = 0.616606 6.40374e-05 Final line search alpha, max atom move = 1 6.40374e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.782 | 26.782 | 26.782 | 0.0 | 90.95 Neigh | 0.83085 | 0.83085 | 0.83085 | 0.0 | 2.82 Comm | 0.66139 | 0.66139 | 0.66139 | 0.0 | 2.25 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.01 Other | | 1.171 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 622887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622887 -338.73826 -338.73826 -92.835084 337.32128 -131.32977 -484.49677 -338.73826 0 622900 -338.73972 -338.73972 40.263963 70.144869 22.46457 28.182449 -338.73972 0 623000 -338.74011 -338.74011 1.3665992 -3.859092 0.87786876 7.0810208 -338.74011 0 623100 -338.74012 -338.74012 0.061571072 -0.94503643 -2.4178339 3.5475836 -338.74012 0 623200 -338.74012 -338.74012 -0.20384697 -1.0904855 1.1613924 -0.68244786 -338.74012 0 623300 -338.74012 -338.74012 0.43977902 -0.19212832 1.0121961 0.49926932 -338.74012 0 623400 -338.74012 -338.74012 -0.11203591 -0.32027925 0.027689475 -0.04351796 -338.74012 0 623500 -338.74012 -338.74012 0.06010237 -0.0077107428 0.10293505 0.085082807 -338.74012 0 623600 -338.74012 -338.74012 -0.031022302 -0.038253732 -0.060239491 0.0054263156 -338.74012 0 623700 -338.74012 -338.74012 -0.0036399737 -0.012314635 0.0037532727 -0.0023585589 -338.74012 0 623800 -338.74012 -338.74012 -0.00065969049 -0.0031712211 0.0024981594 -0.0013060097 -338.74012 0 623900 -338.74012 -338.74012 0.0026049019 0.0051551249 0.0024163143 0.00024326648 -338.74012 0 624000 -338.74012 -338.74012 5.3020258e-05 0.0010406522 0.00095795278 -0.0018395442 -338.74012 0 624100 -338.74012 -338.74012 -1.1579478e-07 -1.3989219e-07 -1.7006246e-07 -3.7429691e-08 -338.74012 0 624200 -338.74012 -338.74012 1.1715176e-09 -3.3664307e-09 3.2550169e-09 3.6259667e-09 -338.74012 0 624228 -338.74012 -338.74012 6.3658629e-10 2.7598492e-09 2.3405793e-09 -3.1906697e-09 -338.74012 0 Loop time of 49.3856 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.73825765 -338.740118295 -338.740118295 Force two-norm initial, final = 0.738334 5.92659e-12 Force max component initial, final = 0.5756 3.79123e-12 Final line search alpha, max atom move = 1 3.79123e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.45 | 45.45 | 45.45 | 0.0 | 92.03 Neigh | 0.68386 | 0.68386 | 0.68386 | 0.0 | 1.38 Comm | 1.1319 | 1.1319 | 1.1319 | 0.0 | 2.29 Output | 0.021251 | 0.021251 | 0.021251 | 0.0 | 0.04 Modify | 0.019732 | 0.019732 | 0.019732 | 0.0 | 0.04 Other | | 2.078 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 624228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624228 -338.80415 -338.80415 -77.97048 304.824 -128.17871 -410.55673 -338.80415 0 624300 -338.80547 -338.80547 6.07542 11.186283 1.0519306 5.9880462 -338.80547 0 624400 -338.80551 -338.80551 -4.9144424 -8.8668423 -1.3106301 -4.5658547 -338.80551 0 624500 -338.80551 -338.80551 1.1608647 -0.46859316 1.7591998 2.1919876 -338.80551 0 624600 -338.80551 -338.80551 0.2268324 0.21137166 -0.017589208 0.48671474 -338.80551 0 624700 -338.80551 -338.80551 -0.082108252 -0.12657716 -0.17727109 0.057523492 -338.80551 0 624800 -338.80551 -338.80551 -0.042712436 -0.026341722 -0.037586372 -0.064209214 -338.80551 0 624900 -338.80551 -338.80551 -0.034642558 -0.060548917 -0.065189316 0.021810559 -338.80551 0 624954 -338.80551 -338.80551 -0.007155633 -0.022323977 -0.021308231 0.022165309 -338.80551 0 Loop time of 27.3842 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 = -338.80414671 -338.805511893 -338.805511893 Force two-norm initial, final = 0.64266 4.60869e-05 Force max component initial, final = 0.487684 2.65058e-05 Final line search alpha, max atom move = 1 2.65058e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.561 | 24.561 | 24.561 | 0.0 | 89.69 Neigh | 1.0001 | 1.0001 | 1.0001 | 0.0 | 3.65 Comm | 0.50392 | 0.50392 | 0.50392 | 0.0 | 1.84 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.01 Other | | 1.317 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 624954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624954 -338.85123 -338.85123 -54.371089 245.52961 -118.06624 -290.57664 -338.85123 0 625000 -338.85191 -338.85191 7.3671118 1.6814339 9.0902836 11.329618 -338.85191 0 625100 -338.85194 -338.85194 -1.2227421 -4.0378792 -0.78086909 1.1505218 -338.85194 0 625200 -338.85194 -338.85194 -1.2665813 0.66395621 -3.4094276 -1.0542727 -338.85194 0 625300 -338.85194 -338.85194 1.0644921 1.9469343 1.7605917 -0.51404984 -338.85194 0 625400 -338.85194 -338.85194 -0.016627682 0.086182949 -0.07709065 -0.058975346 -338.85194 0 625500 -338.85194 -338.85194 -0.0344002 -0.08482162 0.0020122929 -0.020391272 -338.85194 0 625600 -338.85194 -338.85194 -0.012007235 -0.0089196291 -0.016290799 -0.010811277 -338.85194 0 625700 -338.85194 -338.85194 0.00065401478 -0.0054814052 0.0043829411 0.0030605084 -338.85194 0 625713 -338.85194 -338.85194 -0.00049666166 -0.00066910795 -0.00098026059 0.00015938355 -338.85194 0 Loop time of 28.3603 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.851226737 -338.851943454 -338.851943454 Force two-norm initial, final = 0.48435 2.85545e-06 Force max component initial, final = 0.345119 1.16434e-06 Final line search alpha, max atom move = 1 1.16434e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.789 | 25.789 | 25.789 | 0.0 | 90.93 Neigh | 0.65604 | 0.65604 | 0.65604 | 0.0 | 2.31 Comm | 0.54994 | 0.54994 | 0.54994 | 0.0 | 1.94 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.08 Other | | 1.343 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 625713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625713 -338.87323 -338.87323 -25.54869 162.33663 -102.81945 -136.16325 -338.87323 0 625800 -338.87341 -338.87341 -2.0516622 -6.6872726 0.12772522 0.40456074 -338.87341 0 625900 -338.87342 -338.87342 -1.5303395 -0.24312585 -0.7082001 -3.6396925 -338.87342 0 626000 -338.87342 -338.87342 0.094906285 0.4928612 -0.82961287 0.62147052 -338.87342 0 626100 -338.87342 -338.87342 0.37875574 1.22292 -0.8504424 0.76378961 -338.87342 0 626200 -338.87342 -338.87342 -0.013895413 -0.020118585 -0.010781113 -0.010786541 -338.87342 0 626300 -338.87342 -338.87342 0.00020184355 -8.6398342e-05 -0.0014245724 0.0021165014 -338.87342 0 626303 -338.87342 -338.87342 0.0044614925 0.0030634694 0.0055073471 0.004813661 -338.87342 0 Loop time of 21.8083 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873231961 -338.873417516 -338.873417516 Force two-norm initial, final = 0.284314 9.51858e-06 Force max component initial, final = 0.192792 6.5411e-06 Final line search alpha, max atom move = 1 6.5411e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.979 | 19.979 | 19.979 | 0.0 | 91.61 Neigh | 0.4078 | 0.4078 | 0.4078 | 0.0 | 1.87 Comm | 0.37181 | 0.37181 | 0.37181 | 0.0 | 1.70 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 1.048 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 626303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626303 -338.86617 -338.86617 8.4916878 62.052145 -80.321127 43.744046 -338.86617 0 626400 -338.86621 -338.86621 0.83829448 1.7346844 -2.2523272 3.0325263 -338.86621 0 626500 -338.86622 -338.86622 -0.94868696 -1.4263574 -0.10760834 -1.3120952 -338.86622 0 626600 -338.86622 -338.86622 0.16705886 -0.23266344 -0.11615124 0.84999127 -338.86622 0 626700 -338.86622 -338.86622 -0.0088894051 -0.024729216 -0.013252539 0.01131354 -338.86622 0 626800 -338.86622 -338.86622 -0.0089069842 0.023628027 -0.062497083 0.012148104 -338.86622 0 626815 -338.86622 -338.86622 0.00014534402 -0.011943898 0.011166068 0.0012138623 -338.86622 0 Loop time of 18.6861 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866174097 -338.866215686 -338.866215686 Force two-norm initial, final = 0.133517 2.14014e-05 Force max component initial, final = 0.0953864 1.41834e-05 Final line search alpha, max atom move = 1 1.41834e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 92.39 Neigh | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.63 Comm | 0.43332 | 0.43332 | 0.43332 | 0.0 | 2.32 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.8702 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626815 -338.82942 -338.82942 45.159405 -42.623102 -53.872006 231.97332 -338.82942 0 626900 -338.82984 -338.82984 -2.7228556 2.15185 2.0468024 -12.367219 -338.82984 0 627000 -338.82984 -338.82984 -0.31169405 -1.0506929 -1.2665638 1.3821746 -338.82984 0 627100 -338.82984 -338.82984 2.1132217 1.5641398 2.4288506 2.3466748 -338.82984 0 627200 -338.82984 -338.82984 0.012345898 0.18825725 -0.5901965 0.43897694 -338.82984 0 627300 -338.82984 -338.82984 -0.018917508 0.18245564 -0.063758482 -0.17544968 -338.82984 0 627400 -338.82984 -338.82984 -0.0016917861 0.080150604 0.13739519 -0.22262115 -338.82984 0 627500 -338.82985 -338.82985 -0.012377538 0.048214377 -0.0097809538 -0.075566038 -338.82985 0 627600 -338.82985 -338.82985 0.016084015 0.013251136 0.02158005 0.013420859 -338.82985 0 627700 -338.82985 -338.82985 0.0028259508 0.0098079284 0.0052613731 -0.006591449 -338.82985 0 627734 -338.82985 -338.82985 0.0013651013 0.00099478861 0.0025473167 0.00055319875 -338.82985 0 Loop time of 33.9378 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.829418607 -338.829845009 -338.829845009 Force two-norm initial, final = 0.299387 5.35723e-06 Force max component initial, final = 0.275486 3.02541e-06 Final line search alpha, max atom move = 1 3.02541e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.144 | 31.144 | 31.144 | 0.0 | 91.77 Neigh | 0.59329 | 0.59329 | 0.59329 | 0.0 | 1.75 Comm | 0.55287 | 0.55287 | 0.55287 | 0.0 | 1.63 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0023196 | 0.0023196 | 0.0023196 | 0.0 | 0.01 Other | | 1.645 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627734 -338.7659 -338.7659 77.847308 -143.08212 -28.210535 404.83458 -338.7659 0 627800 -338.76711 -338.76711 0.40085532 1.1724556 3.9889547 -3.9588444 -338.76711 0 627900 -338.76714 -338.76714 1.2116941 -0.8455998 2.7627153 1.7179667 -338.76714 0 628000 -338.76714 -338.76714 -0.6575086 -0.45071784 -1.2656716 -0.25613637 -338.76714 0 628100 -338.76714 -338.76714 0.060596637 0.11324257 0.047420276 0.021127061 -338.76714 0 628200 -338.76714 -338.76714 0.001162525 0.0022828542 0.0012303364 -2.5615686e-05 -338.76714 0 628300 -338.76714 -338.76714 1.1450083e-06 1.7976795e-05 -4.6759622e-06 -9.865808e-06 -338.76714 0 628400 -338.76714 -338.76714 -4.0251825e-06 -2.0418003e-06 -1.797358e-06 -8.2363894e-06 -338.76714 0 628500 -338.76714 -338.76714 -9.1235063e-08 2.9373475e-08 -2.1994027e-07 -8.3138395e-08 -338.76714 0 628536 -338.76714 -338.76714 -6.6556932e-09 -6.8062579e-09 1.0239684e-09 -1.418479e-08 -338.76714 0 Loop time of 29.8772 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.765900441 -338.767142583 -338.767142583 Force two-norm initial, final = 0.530999 6.24828e-11 Force max component initial, final = 0.480803 1.68443e-11 Final line search alpha, max atom move = 1 1.68443e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.326 | 27.326 | 27.326 | 0.0 | 91.46 Neigh | 0.69533 | 0.69533 | 0.69533 | 0.0 | 2.33 Comm | 0.54255 | 0.54255 | 0.54255 | 0.0 | 1.82 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0020747 | 0.0020747 | 0.0020747 | 0.0 | 0.01 Other | | 1.311 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 628536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628536 -338.68141 -338.68141 106.24048 -227.63995 -1.7015941 548.06298 -338.68141 0 628600 -338.68356 -338.68356 -9.9093223 -15.811505 -16.449723 2.5332611 -338.68356 0 628700 -338.68361 -338.68361 4.0463406 0.50264304 7.1720413 4.4643375 -338.68361 0 628800 -338.68361 -338.68361 1.12553 0.48983861 2.6047237 0.28202757 -338.68361 0 628900 -338.68361 -338.68361 0.064133231 0.03170444 0.088244226 0.072451028 -338.68361 0 629000 -338.68361 -338.68361 0.071926019 0.24207837 0.087145622 -0.11344593 -338.68361 0 629100 -338.68361 -338.68361 0.032414537 0.015790644 0.092789846 -0.011336878 -338.68361 0 629200 -338.68361 -338.68361 -0.002574902 -0.035559153 -0.010891402 0.038725849 -338.68361 0 629300 -338.68361 -338.68361 -0.001401029 -0.0044807576 0.00058486514 -0.00030719472 -338.68361 0 629400 -338.68361 -338.68361 0.01042471 0.025726578 0.0049516231 0.00059593001 -338.68361 0 629500 -338.68361 -338.68361 0.00022997216 0.00064948592 -0.0019333875 0.0019738181 -338.68361 0 629540 -338.68361 -338.68361 0.0016942869 0.00025402913 0.0023129482 0.0025158834 -338.68361 0 Loop time of 36.9758 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.681406962 -338.683609008 -338.683609008 Force two-norm initial, final = 0.730905 4.22109e-06 Force max component initial, final = 0.650983 2.98782e-06 Final line search alpha, max atom move = 1 2.98782e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.205 | 34.205 | 34.205 | 0.0 | 92.51 Neigh | 0.53478 | 0.53478 | 0.53478 | 0.0 | 1.45 Comm | 0.44819 | 0.44819 | 0.44819 | 0.0 | 1.21 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.12 Other | | 1.744 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 629540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629540 -338.58327 -338.58327 125.80131 -289.69121 17.51353 649.58162 -338.58327 0 629600 -338.58613 -338.58613 1.0169479 -35.987373 16.434672 22.603544 -338.58613 0 629700 -338.58626 -338.58626 0.78727923 0.18377807 1.3514317 0.82662793 -338.58626 0 629800 -338.58626 -338.58626 -0.1816003 0.0047976368 0.16771605 -0.71731458 -338.58626 0 629900 -338.58626 -338.58626 -0.020054748 -0.018670336 -0.032270857 -0.0092230495 -338.58626 0 630000 -338.58626 -338.58626 -0.00033333545 0.0015204682 -0.00070185289 -0.0018186216 -338.58626 0 630035 -338.58626 -338.58626 -0.0055348446 -0.0032552988 -0.010478939 -0.0028702961 -338.58626 0 Loop time of 18.8542 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.583269577 -338.586260238 -338.586260238 Force two-norm initial, final = 0.875067 1.35617e-05 Force max component initial, final = 0.771686 1.24499e-05 Final line search alpha, max atom move = 1 1.24499e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 88.61 Neigh | 0.83788 | 0.83788 | 0.83788 | 0.0 | 4.44 Comm | 0.30159 | 0.30159 | 0.30159 | 0.0 | 1.60 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.01 Other | | 1.006 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 630035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630035 -338.47906 -338.47906 134.82657 -327.60713 30.279304 701.80753 -338.47906 0 630100 -338.48232 -338.48232 -30.720132 -21.427004 -49.141602 -21.591788 -338.48232 0 630200 -338.48245 -338.48245 -0.98417713 1.5857077 -5.9307872 1.3925481 -338.48245 0 630300 -338.48246 -338.48246 0.51748193 -1.3562225 1.7569287 1.1517396 -338.48246 0 630400 -338.48246 -338.48246 1.1524345 0.14574605 1.2573938 2.0541635 -338.48246 0 630500 -338.48246 -338.48246 -0.054784847 -0.056836913 -0.25729291 0.14977528 -338.48246 0 630600 -338.48246 -338.48246 0.11287199 0.083344468 0.15735834 0.097913148 -338.48246 0 630700 -338.48246 -338.48246 -0.0098778865 -0.00060766067 -0.0032184824 -0.025807517 -338.48246 0 630777 -338.48246 -338.48246 0.011561691 0.022109816 0.0014327902 0.011142466 -338.48246 0 Loop time of 28.3373 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.47905973 -338.482456466 -338.482456466 Force two-norm initial, final = 0.952464 3.52118e-05 Force max component initial, final = 0.833886 2.62841e-05 Final line search alpha, max atom move = 1 2.62841e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.134 | 25.134 | 25.134 | 0.0 | 88.69 Neigh | 1.5161 | 1.5161 | 1.5161 | 0.0 | 5.35 Comm | 0.47338 | 0.47338 | 0.47338 | 0.0 | 1.67 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.01 Other | | 1.212 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 630777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630777 -338.43053 -338.43053 65.892484 -8.0611159 -136.73933 342.4779 -338.43053 0 630800 -338.43124 -338.43124 -5.6059742 -2.7974637 -10.438774 -3.5816851 -338.43124 0 630900 -338.43133 -338.43133 0.94733156 3.5644566 -0.84220469 0.11974277 -338.43133 0 631000 -338.43133 -338.43133 0.36171388 0.6444686 -0.14165065 0.5823237 -338.43133 0 631100 -338.43133 -338.43133 -0.025262203 -0.088603606 0.077095107 -0.06427811 -338.43133 0 631200 -338.43133 -338.43133 -0.034629841 -0.066132242 -0.034958071 -0.0027992098 -338.43133 0 631293 -338.43133 -338.43133 0.0073299726 0.0011119312 -0.0048352909 0.025713278 -338.43133 0 Loop time of 19.1934 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.430526601 -338.431326604 -338.431326604 Force two-norm initial, final = 0.4539 3.23503e-05 Force max component initial, final = 0.407016 3.05561e-05 Final line search alpha, max atom move = 1 3.05561e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 92.05 Neigh | 0.43022 | 0.43022 | 0.43022 | 0.0 | 2.24 Comm | 0.23788 | 0.23788 | 0.23788 | 0.0 | 1.24 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.058507 | 0.058507 | 0.058507 | 0.0 | 0.30 Other | | 0.799 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631293 -338.31895 -338.31895 142.07851 -334.53467 13.783773 746.98643 -338.31895 0 631300 -338.3215 -338.3215 114.63781 7.3183659 -30.744901 367.33996 -338.3215 0 631400 -338.32263 -338.32263 0.64363237 13.669815 -3.7918547 -7.9470636 -338.32263 0 631500 -338.32265 -338.32265 -0.051514744 0.3205741 -0.5237404 0.048622069 -338.32265 0 631600 -338.32265 -338.32265 0.16195431 -0.17954565 0.23138966 0.43401891 -338.32265 0 631700 -338.32265 -338.32265 -0.38021731 -0.36273449 -0.43280188 -0.34511555 -338.32265 0 631800 -338.32265 -338.32265 -0.22097509 -0.025059419 -0.09070241 -0.54716345 -338.32265 0 631900 -338.32265 -338.32265 -0.058275637 -0.045551133 -0.13031478 0.0010389991 -338.32265 0 631946 -338.32265 -338.32265 -0.0031361988 -0.03937265 -0.041645729 0.071609783 -338.32265 0 Loop time of 24.5561 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.318954876 -338.322653021 -338.322653021 Force two-norm initial, final = 1.00607 0.000131994 Force max component initial, final = 0.887845 8.50979e-05 Final line search alpha, max atom move = 1 8.50979e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.988 | 21.988 | 21.988 | 0.0 | 89.54 Neigh | 0.75065 | 0.75065 | 0.75065 | 0.0 | 3.06 Comm | 0.59661 | 0.59661 | 0.59661 | 0.0 | 2.43 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.09 Other | | 1.199 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 631946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631946 -338.21832 -338.21832 134.22886 -322.3127 20.785819 704.21346 -338.21832 0 632000 -338.22141 -338.22141 2.7086871 5.5043276 3.5921444 -0.97041083 -338.22141 0 632100 -338.22152 -338.22152 1.3396135 1.3319142 -2.2291834 4.9161098 -338.22152 0 632200 -338.22152 -338.22152 -0.13668203 0.16089338 -0.018930622 -0.55200886 -338.22152 0 632300 -338.22152 -338.22152 -0.16788968 -0.10285539 -0.38333219 -0.017481468 -338.22152 0 632400 -338.22152 -338.22152 0.021558098 0.0093254443 0.29438956 -0.23904071 -338.22152 0 632500 -338.22152 -338.22152 -0.1479487 -0.14691937 -0.11199986 -0.18492686 -338.22152 0 632600 -338.22152 -338.22152 0.027151707 0.077342353 0.071892805 -0.067780038 -338.22152 0 632700 -338.22152 -338.22152 8.5297659e-05 0.00011011796 -0.00067190198 0.000817677 -338.22152 0 632800 -338.22152 -338.22152 1.6621762e-06 2.8999614e-07 3.7288307e-06 9.6770174e-07 -338.22152 0 632900 -338.22152 -338.22152 -3.7483144e-08 4.9683796e-09 -5.1551971e-08 -6.5865841e-08 -338.22152 0 633000 -338.22152 -338.22152 -4.1161395e-09 -2.400805e-09 -5.7940258e-09 -4.1535876e-09 -338.22152 0 633028 -338.22152 -338.22152 -1.2843513e-09 -6.5171689e-09 -2.5590629e-09 5.223178e-09 -338.22152 0 Loop time of 39.894 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.218317104 -338.221519043 -338.221519043 Force two-norm initial, final = 0.951493 1.05917e-11 Force max component initial, final = 0.837197 7.75152e-12 Final line search alpha, max atom move = 1 7.75152e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 91.77 Neigh | 0.63174 | 0.63174 | 0.63174 | 0.0 | 1.58 Comm | 0.73939 | 0.73939 | 0.73939 | 0.0 | 1.85 Output | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.909 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 633028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633028 -338.1298 -338.1298 118.65438 -292.33599 22.37688 625.92224 -338.1298 0 633100 -338.13225 -338.13225 -1.4154842 35.171445 -11.951161 -27.466737 -338.13225 0 633200 -338.13229 -338.13229 -0.8439252 -0.4389729 -1.2314616 -0.86134109 -338.13229 0 633300 -338.13229 -338.13229 -0.26531692 0.079424721 -0.97910646 0.10373099 -338.13229 0 633400 -338.13229 -338.13229 -0.12795722 -0.0031265818 -0.10400049 -0.2767446 -338.13229 0 633500 -338.13229 -338.13229 -0.085856778 -0.13196807 0.032658773 -0.15826104 -338.13229 0 633600 -338.13229 -338.13229 0.017794632 -0.026864108 0.031845306 0.048402698 -338.13229 0 633700 -338.13229 -338.13229 0.015696719 0.055920904 0.0077782289 -0.016608976 -338.13229 0 633743 -338.13229 -338.13229 0.0011805969 0.0085833645 -0.0037048312 -0.0013367425 -338.13229 0 Loop time of 26.4713 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.129802808 -338.132294577 -338.132294577 Force two-norm initial, final = 0.848448 1.39348e-05 Force max component initial, final = 0.744285 1.02108e-05 Final line search alpha, max atom move = 1 1.02108e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.272 | 24.272 | 24.272 | 0.0 | 91.69 Neigh | 0.66185 | 0.66185 | 0.66185 | 0.0 | 2.50 Comm | 0.40382 | 0.40382 | 0.40382 | 0.0 | 1.53 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 1.131 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 633743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633743 -338.05657 -338.05657 96.918186 -248.45072 19.640908 519.56437 -338.05657 0 633800 -338.0582 -338.0582 -0.027212053 -7.0083247 8.3314574 -1.4047688 -338.0582 0 633900 -338.05828 -338.05828 -0.41770135 -0.2581165 0.21260472 -1.2075923 -338.05828 0 634000 -338.05828 -338.05828 1.1728341 0.59341354 2.3138141 0.61127451 -338.05828 0 634100 -338.05828 -338.05828 1.4201551 2.0324665 1.5981819 0.62981685 -338.05828 0 634200 -338.05828 -338.05828 0.036126529 0.049297045 0.071528712 -0.012446169 -338.05828 0 634300 -338.05828 -338.05828 0.012538503 0.0031387321 0.096440074 -0.061963298 -338.05828 0 634400 -338.05828 -338.05828 0.0041067656 0.007284455 0.0025352983 0.0025005435 -338.05828 0 Loop time of 24.5065 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.056572813 -338.058283496 -338.058283496 Force two-norm initial, final = 0.707239 9.66979e-06 Force max component initial, final = 0.617938 8.66683e-06 Final line search alpha, max atom move = 1 8.66683e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.22 | 22.22 | 22.22 | 0.0 | 90.67 Neigh | 0.70802 | 0.70802 | 0.70802 | 0.0 | 2.89 Comm | 0.42464 | 0.42464 | 0.42464 | 0.0 | 1.73 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.01 Other | | 1.151 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 634400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634400 -338.00082 -338.00082 74.86417 -191.05484 17.002526 398.64483 -338.00082 0 634500 -338.00181 -338.00181 -4.8349311 2.0431142 -8.3717234 -8.1761842 -338.00181 0 634600 -338.00182 -338.00182 1.085822 1.6113306 1.0846945 0.56144083 -338.00182 0 634700 -338.00182 -338.00182 -0.63147762 -0.23112871 -0.90104177 -0.76226238 -338.00182 0 634800 -338.00182 -338.00182 0.26883482 0.20353192 0.35233023 0.25064233 -338.00182 0 634900 -338.00182 -338.00182 -0.048589517 -0.15020813 -0.086229116 0.090668694 -338.00182 0 635000 -338.00182 -338.00182 -0.015896712 0.0095117526 0.031082073 -0.088283961 -338.00182 0 635100 -338.00182 -338.00182 -0.12618417 -0.13583851 -0.093325075 -0.14938893 -338.00182 0 635200 -338.00182 -338.00182 0.0015125566 -0.00021630957 0.010717045 -0.005963066 -338.00182 0 635300 -338.00182 -338.00182 0.006193222 0.010289296 0.0046182358 0.0036721347 -338.00182 0 635309 -338.00182 -338.00182 -0.0011330693 -0.00082391982 0.00051224093 -0.0030875291 -338.00182 0 Loop time of 33.7002 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.000820983 -338.00181712 -338.00181712 Force two-norm initial, final = 0.542829 4.09797e-06 Force max component initial, final = 0.474209 3.67251e-06 Final line search alpha, max atom move = 1 3.67251e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.78 | 30.78 | 30.78 | 0.0 | 91.33 Neigh | 0.83515 | 0.83515 | 0.83515 | 0.0 | 2.48 Comm | 0.50976 | 0.50976 | 0.50976 | 0.0 | 1.51 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.01 Other | | 1.572 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635309 -337.96404 -337.96404 48.147486 -126.88848 10.012913 261.31803 -337.96404 0 635400 -337.96448 -337.96448 -0.61693186 -3.0963636 0.49793541 0.74763257 -337.96448 0 635500 -337.96448 -337.96448 -0.35189997 0.37017794 -0.099849595 -1.3260283 -337.96448 0 635600 -337.96448 -337.96448 -0.1145821 0.30550549 0.22795254 -0.87720434 -337.96448 0 635700 -337.96448 -337.96448 0.047053925 0.092473869 0.15989695 -0.11120904 -337.96448 0 635800 -337.96448 -337.96448 -0.15398896 -0.2878084 -0.079157124 -0.095001351 -337.96448 0 635900 -337.96448 -337.96448 0.015708406 0.014432656 0.010889093 0.021803469 -337.96448 0 636000 -337.96448 -337.96448 -0.0012512062 -0.00049676917 0.00029857938 -0.0035554289 -337.96448 0 636100 -337.96448 -337.96448 6.2537931e-06 -4.6408084e-05 8.3686505e-05 -1.8517042e-05 -337.96448 0 636200 -337.96448 -337.96448 1.5378276e-07 4.6867485e-07 -2.8220741e-07 2.7488083e-07 -337.96448 0 636300 -337.96448 -337.96448 6.896942e-09 -4.6188409e-09 8.2342753e-09 1.7075392e-08 -337.96448 0 636386 -337.96448 -337.96448 -1.5526252e-09 -3.4741009e-09 -9.4182337e-10 -2.4195137e-10 -337.96448 0 Loop time of 39.5367 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.964043385 -337.964480227 -337.964480227 Force two-norm initial, final = 0.356877 5.62732e-12 Force max component initial, final = 0.310892 4.13386e-12 Final line search alpha, max atom move = 1 4.13386e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.555 | 36.555 | 36.555 | 0.0 | 92.46 Neigh | 0.4348 | 0.4348 | 0.4348 | 0.0 | 1.10 Comm | 0.73701 | 0.73701 | 0.73701 | 0.0 | 1.86 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 Modify | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.06 Other | | 1.786 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 636386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636386 -337.94714 -337.94714 21.045041 -60.619379 4.5463915 119.20811 -337.94714 0 636400 -337.94722 -337.94722 10.904564 18.221642 13.886412 0.60563771 -337.94722 0 636500 -337.94724 -337.94724 -1.8979593 -3.0863083 -0.81918618 -1.7883835 -337.94724 0 636600 -337.94724 -337.94724 -0.48330766 0.52124378 -0.77422411 -1.1969426 -337.94724 0 636700 -337.94724 -337.94724 0.47475675 0.37690434 0.5381902 0.5091757 -337.94724 0 636800 -337.94724 -337.94724 -0.017947596 -0.049348482 0.084727936 -0.089222241 -337.94724 0 636900 -337.94724 -337.94724 -0.073717481 -0.31207988 0.032169265 0.058758176 -337.94724 0 637000 -337.94724 -337.94724 -0.023909261 0.077386171 -0.055574582 -0.093539371 -337.94724 0 637100 -337.94724 -337.94724 -0.050113616 -0.14405716 0.10462313 -0.11090682 -337.94724 0 637165 -337.94724 -337.94724 0.0083204866 0.012598749 0.014829457 -0.0024667464 -337.94724 0 Loop time of 28.4845 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.947136997 -337.947237081 -337.947237081 Force two-norm initial, final = 0.164702 2.57343e-05 Force max component initial, final = 0.141835 1.76446e-05 Final line search alpha, max atom move = 1 1.76446e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.547 | 26.547 | 26.547 | 0.0 | 93.20 Neigh | 0.19731 | 0.19731 | 0.19731 | 0.0 | 0.69 Comm | 0.407 | 0.407 | 0.407 | 0.0 | 1.43 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 1.331 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 637165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637165 -337.95049 -337.95049 -5.5793032 9.6086169 -2.2659658 -24.080561 -337.95049 0 637200 -337.9505 -337.9505 4.2289652 5.684736 4.720352 2.2818075 -337.9505 0 637300 -337.9505 -337.9505 0.37305194 1.497376 0.6776219 -1.0558421 -337.9505 0 637400 -337.95051 -337.95051 0.4918505 -0.58054248 0.2900793 1.7660147 -337.95051 0 637500 -337.95051 -337.95051 -0.64749489 -0.58595775 -0.82393241 -0.53259451 -337.95051 0 637600 -337.95051 -337.95051 0.1254675 0.22137873 0.13212682 0.022896944 -337.95051 0 637700 -337.95051 -337.95051 -0.0017076723 0.0046704162 0.0015888617 -0.011382295 -337.95051 0 637750 -337.95051 -337.95051 -0.0086399016 0.014528902 -0.031984946 -0.0084636603 -337.95051 0 Loop time of 21.2937 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.950492256 -337.950505507 -337.950505507 Force two-norm initial, final = 0.0345516 4.34133e-05 Force max component initial, final = 0.0286524 3.80572e-05 Final line search alpha, max atom move = 1 3.80572e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.826 | 19.826 | 19.826 | 0.0 | 93.11 Neigh | 0.06041 | 0.06041 | 0.06041 | 0.0 | 0.28 Comm | 0.28988 | 0.28988 | 0.28988 | 0.0 | 1.36 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 1.116 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 637750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637750 -337.97404 -337.97404 -31.664679 77.48219 -7.5055201 -164.97071 -337.97404 0 637800 -337.97421 -337.97421 -14.209606 -21.72995 -7.0859831 -13.812886 -337.97421 0 637900 -337.97422 -337.97422 0.21601758 -0.36255507 0.22857186 0.78203596 -337.97422 0 638000 -337.97422 -337.97422 -0.099538858 0.26240728 -0.60042605 0.039402205 -337.97422 0 638100 -337.97422 -337.97422 -0.27780418 -0.10166344 -0.73591565 0.0041665349 -337.97422 0 638200 -337.97422 -337.97422 0.019202856 0.022098973 -0.0070151716 0.042524767 -337.97422 0 638255 -337.97422 -337.97422 0.020284311 0.038424003 0.01302403 0.0094049005 -337.97422 0 Loop time of 18.8116 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.974038814 -337.974219855 -337.974219855 Force two-norm initial, final = 0.224157 5.72784e-05 Force max component initial, final = 0.196289 4.57136e-05 Final line search alpha, max atom move = 1 4.57136e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 90.58 Neigh | 0.36281 | 0.36281 | 0.36281 | 0.0 | 1.93 Comm | 0.47306 | 0.47306 | 0.47306 | 0.0 | 2.51 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.01 Other | | 0.9346 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 638255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638255 -338.0172 -338.0172 -56.718909 142.84091 -13.380101 -299.61754 -338.0172 0 638300 -338.01774 -338.01774 -29.085914 -38.869992 -19.258843 -29.128907 -338.01774 0 638400 -338.01778 -338.01778 0.80190349 -2.5476621 1.7595678 3.1938047 -338.01778 0 638500 -338.01778 -338.01778 0.61516535 0.8912182 0.30769555 0.64658229 -338.01778 0 638600 -338.01778 -338.01778 -0.44309765 -0.62937615 0.22796566 -0.92788245 -338.01778 0 638700 -338.01778 -338.01778 0.041264764 0.017724111 0.049539077 0.056531104 -338.01778 0 638800 -338.01778 -338.01778 -0.0304248 -0.046390002 -0.09899131 0.054106912 -338.01778 0 638900 -338.01778 -338.01778 0.011635866 0.011521135 -0.0076310694 0.031017534 -338.01778 0 638996 -338.01778 -338.01778 -0.004029468 0.0021736955 -0.010762785 -0.0034993146 -338.01778 0 Loop time of 27.7807 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 = -338.01719967 -338.01778334 -338.01778334 Force two-norm initial, final = 0.407729 2.38305e-05 Force max component initial, final = 0.356478 1.28046e-05 Final line search alpha, max atom move = 1 1.28046e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.342 | 25.342 | 25.342 | 0.0 | 91.22 Neigh | 0.91729 | 0.91729 | 0.91729 | 0.0 | 3.30 Comm | 0.3977 | 0.3977 | 0.3977 | 0.0 | 1.43 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.01 Other | | 1.121 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638996 -338.07888 -338.07888 -79.532237 203.83586 -17.863923 -424.56864 -338.07888 0 639000 -338.07954 -338.07954 254.65088 352.64045 193.50206 217.81014 -338.07954 0 639100 -338.08005 -338.08005 -3.1361614 -0.84082656 6.9561988 -15.523857 -338.08005 0 639200 -338.08006 -338.08006 -0.071286331 0.20071591 -0.5677575 0.15318259 -338.08006 0 639300 -338.08006 -338.08006 0.19227494 1.1880864 -0.68173307 0.070471456 -338.08006 0 639400 -338.08006 -338.08006 0.20109951 0.088833814 -0.026665239 0.54112997 -338.08006 0 639500 -338.08006 -338.08006 -0.14025251 -0.10429644 -0.054765526 -0.26169555 -338.08006 0 639600 -338.08006 -338.08006 0.011453922 0.027397412 0.032811975 -0.025847621 -338.08006 0 639700 -338.08006 -338.08006 -0.00017344077 0.001932147 -0.0016902833 -0.00076218594 -338.08006 0 639800 -338.08006 -338.08006 -5.0727634e-08 1.8892329e-06 -1.8319636e-06 -2.0945227e-07 -338.08006 0 639876 -338.08006 -338.08006 -9.6963792e-09 -1.8732102e-08 -5.3613242e-09 -4.9957113e-09 -338.08006 0 Loop time of 33.2271 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.078883222 -338.080061182 -338.080061182 Force two-norm initial, final = 0.578257 2.91089e-11 Force max component initial, final = 0.50509 2.22783e-11 Final line search alpha, max atom move = 1 2.22783e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 91.70 Neigh | 0.94963 | 0.94963 | 0.94963 | 0.0 | 2.86 Comm | 0.5226 | 0.5226 | 0.5226 | 0.0 | 1.57 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0022213 | 0.0022213 | 0.0022213 | 0.0 | 0.01 Other | | 1.282 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 639876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639876 -338.15734 -338.15734 -100.99169 252.28593 -20.047745 -535.21326 -338.15734 0 639900 -338.15902 -338.15902 41.188334 76.779763 63.409933 -16.624696 -338.15902 0 640000 -338.15923 -338.15923 0.15223146 -2.040162 3.0534429 -0.55658651 -338.15923 0 640100 -338.15924 -338.15924 1.2044916 1.5022961 -0.1562153 2.2673938 -338.15924 0 640200 -338.15924 -338.15924 -0.041129731 -0.24373555 0.4600451 -0.33969874 -338.15924 0 640300 -338.15924 -338.15924 -0.045891722 0.078867398 0.22730409 -0.44384666 -338.15924 0 640400 -338.15924 -338.15924 -0.085980798 -0.13391967 -0.20917798 0.085155262 -338.15924 0 640500 -338.15924 -338.15924 -0.0057799199 0.0022514141 0.014826707 -0.034417881 -338.15924 0 640600 -338.15924 -338.15924 -0.019221415 -0.011063765 -0.0072702149 -0.039330264 -338.15924 0 640700 -338.15924 -338.15924 1.0835501e-05 4.0369687e-05 -2.2813527e-05 1.4950344e-05 -338.15924 0 640800 -338.15924 -338.15924 -3.5176995e-08 -2.2253487e-07 1.5267921e-07 -3.5675319e-08 -338.15924 0 640900 -338.15924 -338.15924 2.1126432e-08 3.6904007e-08 5.0251094e-09 2.1450178e-08 -338.15924 0 641000 -338.15924 -338.15924 -1.0043645e-08 -9.5917119e-09 -1.2850039e-08 -7.6891837e-09 -338.15924 0 641046 -338.15924 -338.15924 4.2432047e-09 1.6276032e-09 4.9672217e-09 6.1347892e-09 -338.15924 0 Loop time of 43.6849 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.157341429 -338.159238748 -338.159238748 Force two-norm initial, final = 0.72642 9.9011e-12 Force max component initial, final = 0.636629 7.29794e-12 Final line search alpha, max atom move = 1 7.29794e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.958 | 39.958 | 39.958 | 0.0 | 91.47 Neigh | 0.95104 | 0.95104 | 0.95104 | 0.0 | 2.18 Comm | 0.93096 | 0.93096 | 0.93096 | 0.0 | 2.13 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.0029652 | 0.0029652 | 0.0029652 | 0.0 | 0.01 Other | | 1.841 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 641046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641046 -338.25008 -338.25008 -116.76216 291.62015 -20.050592 -621.85605 -338.25008 0 641100 -338.25259 -338.25259 13.055912 30.365313 -4.9642161 13.76664 -338.25259 0 641200 -338.2527 -338.2527 -0.99577255 -1.2078257 -0.18963352 -1.5898584 -338.2527 0 641300 -338.2527 -338.2527 0.095705546 -0.12828468 -1.345645 1.7610463 -338.2527 0 641400 -338.2527 -338.2527 -0.00021940038 -0.062430963 0.16696094 -0.10518818 -338.2527 0 641500 -338.2527 -338.2527 0.04036189 0.040009306 0.0063318712 0.074744494 -338.2527 0 641600 -338.2527 -338.2527 0.015629564 0.033640233 -0.011035701 0.024284159 -338.2527 0 641700 -338.2527 -338.2527 -9.753769e-05 -0.00095310679 -0.0016167641 0.0022772578 -338.2527 0 641800 -338.2527 -338.2527 -3.8619629e-08 -2.6280961e-06 -1.5730928e-06 4.0853301e-06 -338.2527 0 641900 -338.2527 -338.2527 9.4687717e-09 2.7086489e-08 -1.2988752e-08 1.4308578e-08 -338.2527 0 641972 -338.2527 -338.2527 -8.6503145e-09 -3.4812663e-09 -1.1309088e-08 -1.1160589e-08 -338.2527 0 Loop time of 34.7106 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.250081514 -338.252703118 -338.252703118 Force two-norm initial, final = 0.843387 2.02109e-11 Force max component initial, final = 0.739548 1.34479e-11 Final line search alpha, max atom move = 1 1.34479e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.669 | 31.669 | 31.669 | 0.0 | 91.24 Neigh | 0.80437 | 0.80437 | 0.80437 | 0.0 | 2.32 Comm | 0.46562 | 0.46562 | 0.46562 | 0.0 | 1.34 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.07 Other | | 1.749 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 641972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641972 -338.35359 -338.35359 -131.44173 309.06154 -17.229996 -686.15674 -338.35359 0 642000 -338.35651 -338.35651 21.902626 5.6590498 89.757415 -29.708588 -338.35651 0 642100 -338.35683 -338.35683 -0.043095632 -0.054656318 1.1448881 -1.2195187 -338.35683 0 642200 -338.35684 -338.35684 0.17825584 -0.43927449 -0.47054748 1.4445895 -338.35684 0 642300 -338.35684 -338.35684 -0.35699707 0.28475 -0.034982383 -1.3207588 -338.35684 0 642400 -338.35684 -338.35684 -0.015662397 0.046567261 -0.073418116 -0.020136336 -338.35684 0 642500 -338.35684 -338.35684 -0.00021298375 -0.0010530721 0.00044355561 -2.9434795e-05 -338.35684 0 642600 -338.35684 -338.35684 0.0025986997 0.00075135972 0.0044663764 0.0025783628 -338.35684 0 642700 -338.35684 -338.35684 2.0089018e-06 0.00077674936 -0.00091893236 0.0001482097 -338.35684 0 642800 -338.35684 -338.35684 -6.263459e-08 -1.3698259e-07 1.8144375e-08 -6.9065557e-08 -338.35684 0 642900 -338.35684 -338.35684 1.9434186e-08 1.6158838e-08 9.6242197e-09 3.25195e-08 -338.35684 0 643000 -338.35684 -338.35684 -2.4611748e-09 -3.767828e-09 -4.2303562e-09 6.1465992e-10 -338.35684 0 643001 -338.35684 -338.35684 1.7037847e-09 4.485639e-09 -1.9462242e-09 2.5719393e-09 -338.35684 0 Loop time of 38.8442 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.353587638 -338.356839425 -338.356839425 Force two-norm initial, final = 0.924329 7.38752e-12 Force max component initial, final = 0.815851 5.33091e-12 Final line search alpha, max atom move = 1 5.33091e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.176 | 35.176 | 35.176 | 0.0 | 90.56 Neigh | 1.1005 | 1.1005 | 1.1005 | 0.0 | 2.83 Comm | 0.57538 | 0.57538 | 0.57538 | 0.0 | 1.48 Output | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.00 Modify | 0.018991 | 0.018991 | 0.018991 | 0.0 | 0.05 Other | | 1.973 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 643001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643001 -338.46327 -338.46327 -135.55035 315.19545 -10.465135 -711.38136 -338.46327 0 643100 -338.46686 -338.46686 1.4129622 0.40083182 1.0021734 2.8358814 -338.46686 0 643200 -338.46688 -338.46688 0.22134657 0.13450096 0.30676519 0.22277358 -338.46688 0 643300 -338.46688 -338.46688 0.16768912 -0.63930248 0.55427806 0.58809176 -338.46688 0 643400 -338.46688 -338.46688 -0.01806957 0.060660557 -0.090558254 -0.024311012 -338.46688 0 643428 -338.46688 -338.46688 -0.022615635 -0.055942727 -0.016858382 0.0049542053 -338.46688 0 Loop time of 16.5758 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.463267 -338.466883294 -338.466883294 Force two-norm initial, final = 0.956284 8.60045e-05 Force max component initial, final = 0.845654 6.64677e-05 Final line search alpha, max atom move = 1 6.64677e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.69 | 14.69 | 14.69 | 0.0 | 88.63 Neigh | 0.86865 | 0.86865 | 0.86865 | 0.0 | 5.24 Comm | 0.36409 | 0.36409 | 0.36409 | 0.0 | 2.20 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.13 Other | | 0.631 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 643428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643428 -338.5733 -338.5733 -135.19836 296.4485 1.9646343 -704.00822 -338.5733 0 643500 -338.5768 -338.5768 8.1950329 3.7395104 8.3782757 12.467313 -338.5768 0 643600 -338.57692 -338.57692 1.9253149 -1.2993121 5.6996485 1.3756084 -338.57692 0 643700 -338.57692 -338.57692 0.022460577 -0.14010469 -0.33238188 0.5398683 -338.57692 0 643800 -338.57692 -338.57692 -0.14378026 -0.86939972 -0.49661185 0.9346708 -338.57692 0 643900 -338.57692 -338.57692 0.060397749 0.14978997 -0.18155775 0.21296102 -338.57692 0 644000 -338.57692 -338.57692 -0.035498525 0.095189322 -0.0076596369 -0.19402526 -338.57692 0 644100 -338.57692 -338.57692 0.041478008 0.044491055 0.039731008 0.040211961 -338.57692 0 644200 -338.57692 -338.57692 0.015094315 0.01968747 0.025653223 -5.7747271e-05 -338.57692 0 644300 -338.57692 -338.57692 -3.8893963e-05 2.8144052e-05 -0.00021735373 7.2527787e-05 -338.57692 0 644390 -338.57692 -338.57692 7.7344393e-08 4.3119616e-07 -3.5597337e-07 1.568104e-07 -338.57692 0 Loop time of 37.2729 on 1 procs for 962 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 = -338.573296665 -338.576919516 -338.576919516 Force two-norm initial, final = 0.939424 1.12749e-09 Force max component initial, final = 0.836698 5.12208e-10 Final line search alpha, max atom move = 1 5.12208e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.838 | 33.838 | 33.838 | 0.0 | 90.79 Neigh | 1.1686 | 1.1686 | 1.1686 | 0.0 | 3.14 Comm | 0.66135 | 0.66135 | 0.66135 | 0.0 | 1.77 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.018789 | 0.018789 | 0.018789 | 0.0 | 0.05 Other | | 1.585 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644390 -338.67686 -338.67686 -125.49932 256.59145 19.018339 -652.10774 -338.67686 0 644400 -338.67906 -338.67906 73.493826 147.42289 -178.73913 251.79772 -338.67906 0 644500 -338.67998 -338.67998 -23.742662 -32.617833 -40.195419 1.585265 -338.67998 0 644600 -338.68005 -338.68005 1.8117776 1.1475376 1.6088386 2.6789566 -338.68005 0 644700 -338.68005 -338.68005 1.2453411 0.78366818 1.7008041 1.2515509 -338.68005 0 644800 -338.68005 -338.68005 -0.24670716 -0.27543104 0.1806556 -0.64534603 -338.68005 0 644900 -338.68005 -338.68005 0.0063415781 0.41683753 -0.010505266 -0.38730753 -338.68005 0 645000 -338.68005 -338.68005 0.16805457 0.44131574 0.058855984 0.0039919885 -338.68005 0 645100 -338.68005 -338.68005 -0.16109597 -0.11183545 -0.22405461 -0.14739784 -338.68005 0 645200 -338.68005 -338.68005 0.0016684129 0.0066012132 -0.0071253641 0.0055293896 -338.68005 0 645300 -338.68005 -338.68005 1.2188858e-05 1.5499516e-05 1.2070611e-05 8.9964488e-06 -338.68005 0 645400 -338.68005 -338.68005 1.2282859e-08 -1.3111e-08 2.5042829e-08 2.4916749e-08 -338.68005 0 645496 -338.68005 -338.68005 -7.3256411e-09 -1.5660241e-08 2.1189321e-09 -8.4356145e-09 -338.68005 0 Loop time of 43.2889 on 1 procs for 1106 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 = -338.676861559 -338.680051948 -338.680051948 Force two-norm initial, final = 0.863062 2.19816e-11 Force max component initial, final = 0.774846 1.85991e-11 Final line search alpha, max atom move = 1 1.85991e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 90.21 Neigh | 1.363 | 1.363 | 1.363 | 0.0 | 3.15 Comm | 0.87168 | 0.87168 | 0.87168 | 0.0 | 2.01 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0029337 | 0.0029337 | 0.0029337 | 0.0 | 0.01 Other | | 2.002 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 645496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645496 -338.76654 -338.76654 -106.78495 193.65714 41.903728 -555.91573 -338.76654 0 645500 -338.76793 -338.76793 309.28232 275.3982 427.81256 224.6362 -338.76793 0 645600 -338.76887 -338.76887 -16.648993 15.21363 -21.902762 -43.257845 -338.76887 0 645700 -338.76892 -338.76892 -1.2393115 -4.0590527 1.2368065 -0.89568842 -338.76892 0 645800 -338.76892 -338.76892 0.012309028 -0.45664344 1.1714799 -0.6779094 -338.76892 0 645900 -338.76892 -338.76892 -0.0071056255 0.20104986 -0.059974852 -0.16239189 -338.76892 0 646000 -338.76892 -338.76892 0.090256944 0.12690824 0.21835078 -0.07448819 -338.76892 0 646100 -338.76892 -338.76892 -0.011053416 -0.01845462 -0.053165418 0.03845979 -338.76892 0 646200 -338.76892 -338.76892 -0.00043353549 0.010850894 -0.0019337054 -0.010217796 -338.76892 0 646242 -338.76892 -338.76892 -0.00090699504 -0.00058293812 -0.00089573365 -0.0012423133 -338.76892 0 Loop time of 28.5827 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.766541939 -338.768918831 -338.768918831 Force two-norm initial, final = 0.727652 2.2312e-06 Force max component initial, final = 0.660417 1.47612e-06 Final line search alpha, max atom move = 1 1.47612e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.735 | 25.735 | 25.735 | 0.0 | 90.04 Neigh | 1.1603 | 1.1603 | 1.1603 | 0.0 | 4.06 Comm | 0.5329 | 0.5329 | 0.5329 | 0.0 | 1.86 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0018983 | 0.0018983 | 0.0018983 | 0.0 | 0.01 Other | | 1.153 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646242 -338.83518 -338.83518 -80.51306 109.80677 67.2578 -418.60375 -338.83518 0 646300 -338.83649 -338.83649 14.523757 7.3058376 44.735365 -8.4699334 -338.83649 0 646400 -338.83657 -338.83657 -1.452879 8.4309963 -0.98924071 -11.800393 -338.83657 0 646500 -338.83657 -338.83657 -1.6441369 -0.68314843 -2.0409721 -2.2082904 -338.83657 0 646600 -338.83657 -338.83657 -1.3984958 -1.1382182 -2.6862101 -0.37105902 -338.83657 0 646700 -338.83657 -338.83657 0.079486514 -0.72244992 0.58932814 0.37158133 -338.83657 0 646800 -338.83657 -338.83657 -0.041950777 -0.021108099 -0.16536744 0.060623207 -338.83657 0 646900 -338.83657 -338.83657 -0.0024639686 0.0008861313 -0.0015153923 -0.006762645 -338.83657 0 647000 -338.83657 -338.83657 -0.00019958374 -0.00013324482 -0.00027150406 -0.00019400232 -338.83657 0 647100 -338.83657 -338.83657 9.0051604e-09 2.0751934e-08 5.6790355e-08 -5.0526808e-08 -338.83657 0 647118 -338.83657 -338.83657 9.082561e-09 1.1086708e-07 -9.5694978e-08 1.2075576e-08 -338.83657 0 Loop time of 33.7448 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.835184958 -338.836571957 -338.836571957 Force two-norm initial, final = 0.541094 1.77618e-10 Force max component initial, final = 0.497211 1.31653e-10 Final line search alpha, max atom move = 1 1.31653e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.996 | 29.996 | 29.996 | 0.0 | 88.89 Neigh | 1.6349 | 1.6349 | 1.6349 | 0.0 | 4.84 Comm | 0.74652 | 0.74652 | 0.74652 | 0.0 | 2.21 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.01 Other | | 1.365 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 130 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 : 647118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647118 -338.87707 -338.87707 -50.030255 9.9361992 95.28806 -255.31503 -338.87707 0 647200 -338.87758 -338.87758 -7.5558224 -15.747606 4.0306739 -10.950535 -338.87758 0 647300 -338.8776 -338.8776 -0.30176656 2.2878255 -0.66521172 -2.5279134 -338.8776 0 647400 -338.8776 -338.8776 -0.90267377 -0.024975916 -0.99892469 -1.6841207 -338.8776 0 647500 -338.8776 -338.8776 -0.1374102 0.16817618 -0.44000135 -0.14040544 -338.8776 0 647600 -338.8776 -338.8776 -0.0056251004 0.097281936 -0.13784679 0.023689552 -338.8776 0 647700 -338.8776 -338.8776 -0.033676757 -0.02658766 0.0011760061 -0.075618617 -338.8776 0 647786 -338.8776 -338.8776 0.018262211 0.0042000308 -0.0037900095 0.054376613 -338.8776 0 Loop time of 25.1569 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.877074815 -338.877597982 -338.877597982 Force two-norm initial, final = 0.336586 6.72569e-05 Force max component initial, final = 0.303222 6.45858e-05 Final line search alpha, max atom move = 1 6.45858e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.177 | 23.177 | 23.177 | 0.0 | 92.13 Neigh | 0.59323 | 0.59323 | 0.59323 | 0.0 | 2.36 Comm | 0.36299 | 0.36299 | 0.36299 | 0.0 | 1.44 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.08 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.01 Other | | 1.001 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647786 -338.88926 -338.88926 -14.755869 -94.98882 122.62665 -71.905437 -338.88926 0 647800 -338.88932 -338.88932 -1.3996213 0.21381601 -0.76792173 -3.6447582 -338.88932 0 647900 -338.88933 -338.88933 0.12879222 0.25803962 0.66228048 -0.53394344 -338.88933 0 648000 -338.88933 -338.88933 -0.041158318 -0.33894512 -0.67233917 0.88780934 -338.88933 0 648100 -338.88934 -338.88934 0.026799088 -0.064336296 0.050832192 0.093901369 -338.88934 0 648200 -338.88934 -338.88934 -0.01045191 -0.022965586 0.0062566312 -0.014646775 -338.88934 0 648300 -338.88934 -338.88934 0.0038370582 -0.0016124362 0.0092532587 0.003870352 -338.88934 0 648400 -338.88934 -338.88934 -0.0026123158 -0.020533971 0.0035952392 0.0091017845 -338.88934 0 648500 -338.88934 -338.88934 0.00011489252 -0.0012489454 -0.00084749907 0.0024411221 -338.88934 0 648600 -338.88934 -338.88934 8.6495401e-07 9.2398906e-07 8.1902101e-07 8.5185197e-07 -338.88934 0 648643 -338.88934 -338.88934 -4.5040824e-09 4.1246821e-08 1.6412505e-08 -7.1171573e-08 -338.88934 0 Loop time of 31.5761 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.889261533 -338.889335081 -338.889335081 Force two-norm initial, final = 0.205441 1.05748e-10 Force max component initial, final = 0.145626 8.45223e-11 Final line search alpha, max atom move = 1 8.45223e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.468 | 29.468 | 29.468 | 0.0 | 93.33 Neigh | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.52 Comm | 0.46408 | 0.46408 | 0.46408 | 0.0 | 1.47 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.01 Other | | 1.475 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 648643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648643 -338.87237 -338.87237 19.690005 -193.22845 145.25806 107.04041 -338.87237 0 648700 -338.87251 -338.87251 1.5345531 0.79622481 0.88004823 2.9273862 -338.87251 0 648800 -338.87251 -338.87251 0.65097631 -0.30251074 0.63358241 1.6218573 -338.87251 0 648900 -338.87251 -338.87251 -0.22653822 -1.0028561 -0.24976615 0.57300764 -338.87251 0 649000 -338.87251 -338.87251 -0.042073199 -0.045555214 -0.031112796 -0.049551587 -338.87251 0 649100 -338.87251 -338.87251 0.04315519 0.099638728 0.086374475 -0.056547634 -338.87251 0 649200 -338.87251 -338.87251 0.016940085 -0.06557849 -0.0056720197 0.12207076 -338.87251 0 649300 -338.87251 -338.87251 0.0031227582 0.025977209 0.012959019 -0.029567953 -338.87251 0 649305 -338.87251 -338.87251 0.011087265 0.0068175688 -0.0068915755 0.033335802 -338.87251 0 Loop time of 24.4647 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872369867 -338.872514486 -338.872514486 Force two-norm initial, final = 0.316791 4.54756e-05 Force max component initial, final = 0.229464 3.95856e-05 Final line search alpha, max atom move = 1 3.95856e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 92.81 Neigh | 0.24584 | 0.24584 | 0.24584 | 0.0 | 1.00 Comm | 0.46768 | 0.46768 | 0.46768 | 0.0 | 1.91 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.017989 | 0.017989 | 0.017989 | 0.0 | 0.07 Other | | 1.027 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649305 -338.83043 -338.83043 50.578973 -277.16451 161.33243 267.569 -338.83043 0 649400 -338.83104 -338.83104 -0.76361588 1.7196186 -1.3906432 -2.6198231 -338.83104 0 649500 -338.83104 -338.83104 -1.0421845 0.30466861 -2.6260036 -0.80521839 -338.83104 0 649600 -338.83104 -338.83104 -0.27264031 -0.2533837 -0.72962282 0.16508558 -338.83104 0 649700 -338.83104 -338.83104 -0.15991582 -0.14030183 -0.33181776 -0.0076278699 -338.83104 0 649800 -338.83104 -338.83104 -0.10251864 -0.062674757 0.10200332 -0.3468845 -338.83104 0 649900 -338.83104 -338.83104 -0.0013051398 -0.083657984 -0.084993572 0.16473614 -338.83104 0 650000 -338.83104 -338.83104 0.0011707005 -0.015852423 -0.013658736 0.03302326 -338.83104 0 650100 -338.83104 -338.83104 0.01908074 0.016977679 0.02823475 0.01202979 -338.83104 0 650200 -338.83104 -338.83104 -4.303055e-05 -0.014530417 -0.0026574129 0.017058739 -338.83104 0 650285 -338.83104 -338.83104 0.003151986 0.0023775588 0.0031060469 0.0039723522 -338.83104 0 Loop time of 36.2738 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.830428193 -338.831044959 -338.831044959 Force two-norm initial, final = 0.505175 6.8987e-06 Force max component initial, final = 0.32915 4.71705e-06 Final line search alpha, max atom move = 1 4.71705e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.487 | 33.487 | 33.487 | 0.0 | 92.32 Neigh | 0.52523 | 0.52523 | 0.52523 | 0.0 | 1.45 Comm | 0.45289 | 0.45289 | 0.45289 | 0.0 | 1.25 Output | 0.020908 | 0.020908 | 0.020908 | 0.0 | 0.06 Modify | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.06 Other | | 1.765 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 650285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650285 -338.76986 -338.76986 76.419793 -331.49016 169.79916 390.95038 -338.76986 0 650300 -338.77088 -338.77088 8.9892903 22.111294 -4.2500832 9.1066597 -338.77088 0 650400 -338.77107 -338.77107 0.5085584 -3.2392687 0.81362424 3.9513197 -338.77107 0 650500 -338.77107 -338.77107 -0.41496017 0.35900777 -0.95108417 -0.65280412 -338.77107 0 650600 -338.77107 -338.77107 0.24503502 -0.4314082 0.94341939 0.22309387 -338.77107 0 650700 -338.77107 -338.77107 0.014952346 0.025363832 0.050396986 -0.030903782 -338.77107 0 650800 -338.77107 -338.77107 0.038019449 0.042523939 0.02827588 0.043258529 -338.77107 0 650900 -338.77107 -338.77107 0.00071452376 0.0005355704 0.0004953625 0.0011126384 -338.77107 0 651000 -338.77107 -338.77107 -3.2946885e-05 -5.9282817e-05 -6.0312985e-06 -3.3526538e-05 -338.77107 0 651078 -338.77107 -338.77107 -5.0169637e-09 1.8520195e-08 -3.0544069e-08 -3.0270168e-09 -338.77107 0 Loop time of 29.7055 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.769857184 -338.771070697 -338.771070697 Force two-norm initial, final = 0.655967 5.79895e-11 Force max component initial, final = 0.46432 3.62732e-11 Final line search alpha, max atom move = 1 3.62732e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.913 | 26.913 | 26.913 | 0.0 | 90.60 Neigh | 0.76788 | 0.76788 | 0.76788 | 0.0 | 2.58 Comm | 0.4189 | 0.4189 | 0.4189 | 0.0 | 1.41 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 0.01 Other | | 1.603 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 651078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651078 -338.69809 -338.69809 89.410661 -365.32645 168.3917 465.16672 -338.69809 0 651100 -338.69956 -338.69956 2.5051583 -29.37975 12.595922 24.299303 -338.69956 0 651200 -338.69975 -338.69975 23.444192 26.575622 25.748317 18.008639 -338.69975 0 651300 -338.69975 -338.69975 -0.53177765 -0.25167039 -0.031464366 -1.3121982 -338.69975 0 651400 -338.69975 -338.69975 -0.3155697 -0.96268886 0.093484391 -0.077504627 -338.69975 0 651500 -338.69975 -338.69975 0.0074856588 -0.23581672 0.068656924 0.18961677 -338.69975 0 651600 -338.69975 -338.69975 -0.036563035 -0.022127813 -0.044683573 -0.042877719 -338.69975 0 651700 -338.69975 -338.69975 0.00148538 -0.014587424 0.045899997 -0.026856433 -338.69975 0 651800 -338.69975 -338.69975 -0.00020299115 0.01685219 -0.015846019 -0.0016151452 -338.69975 0 651900 -338.69975 -338.69975 2.1707977e-07 4.4101029e-07 2.8918091e-07 -7.8951895e-08 -338.69975 0 652000 -338.69975 -338.69975 -1.8065858e-08 -1.952843e-07 1.1580769e-07 2.5279043e-08 -338.69975 0 652100 -338.69975 -338.69975 -9.3509262e-09 -3.3660186e-08 1.3017349e-08 -7.409942e-09 -338.69975 0 652200 -338.69975 -338.69975 -1.9393833e-08 -2.4665557e-08 -6.8768403e-09 -2.6639101e-08 -338.69975 0 652300 -338.69975 -338.69975 2.0256705e-09 -2.9692098e-10 4.4403348e-09 1.9335976e-09 -338.69975 0 652392 -338.69975 -338.69975 -1.3523845e-09 -1.5093552e-09 -3.0390167e-10 -2.2438966e-09 -338.69975 0 Loop time of 48.661 on 1 procs for 1314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.698094303 -338.699753856 -338.699753856 Force two-norm initial, final = 0.748691 3.70301e-12 Force max component initial, final = 0.552526 2.66491e-12 Final line search alpha, max atom move = 1 2.66491e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.958 | 44.958 | 44.958 | 0.0 | 92.39 Neigh | 0.63372 | 0.63372 | 0.63372 | 0.0 | 1.30 Comm | 0.99381 | 0.99381 | 0.99381 | 0.0 | 2.04 Output | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.00 Modify | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.05 Other | | 2.05 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652392 -338.62238 -338.62238 96.61451 -369.41852 159.65067 499.61138 -338.62238 0 652400 -338.62377 -338.62377 51.126097 19.411266 -61.326713 195.29374 -338.62377 0 652500 -338.62421 -338.62421 -2.0359841 4.4216625 -4.3797899 -6.1498251 -338.62421 0 652600 -338.62422 -338.62422 0.36270236 0.41389854 1.1027594 -0.42855084 -338.62422 0 652700 -338.62422 -338.62422 0.38175739 1.7147055 -0.47177858 -0.097654781 -338.62422 0 652800 -338.62422 -338.62422 0.086932058 -0.014242586 -0.040668108 0.31570687 -338.62422 0 652900 -338.62422 -338.62422 0.11654473 0.097467966 0.082607283 0.16955894 -338.62422 0 653000 -338.62422 -338.62422 -0.012507015 0.042252426 0.017269065 -0.097042534 -338.62422 0 653100 -338.62422 -338.62422 0.0047402257 0.015724014 -0.00052540083 -0.00097793578 -338.62422 0 653200 -338.62422 -338.62422 0.0041978427 -0.00032499858 0.00412472 0.0087938068 -338.62422 0 653300 -338.62422 -338.62422 0.0033990891 0.002384633 0.0039402059 0.0038724284 -338.62422 0 653400 -338.62422 -338.62422 0.00060475377 0.00043069314 0.0025466282 -0.00116306 -338.62422 0 653500 -338.62422 -338.62422 1.1394925e-05 1.4552558e-05 2.2932409e-05 -3.3001912e-06 -338.62422 0 653577 -338.62422 -338.62422 -4.7411743e-08 -5.6174616e-08 -4.9998607e-08 -3.6062007e-08 -338.62422 0 Loop time of 43.9785 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.62238221 -338.624220106 -338.624220106 Force two-norm initial, final = 0.781765 1.33455e-10 Force max component initial, final = 0.593516 6.67645e-11 Final line search alpha, max atom move = 1 6.67645e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.678 | 40.678 | 40.678 | 0.0 | 92.50 Neigh | 0.73995 | 0.73995 | 0.73995 | 0.0 | 1.68 Comm | 0.75191 | 0.75191 | 0.75191 | 0.0 | 1.71 Output | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.00 Modify | 0.019445 | 0.019445 | 0.019445 | 0.0 | 0.04 Other | | 1.788 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 653577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653577 -338.54915 -338.54915 94.488371 -348.22565 143.26441 488.42635 -338.54915 0 653600 -338.55068 -338.55068 -15.304866 -20.411226 -1.6820947 -23.821278 -338.55068 0 653700 -338.55085 -338.55085 3.3187241 5.3573493 4.7170584 -0.11823554 -338.55085 0 653800 -338.55086 -338.55086 0.26807869 1.0112847 0.61573928 -0.8227879 -338.55086 0 653900 -338.55086 -338.55086 -0.051010695 0.91861356 0.0074383979 -1.079084 -338.55086 0 654000 -338.55086 -338.55086 -0.3818632 -0.27145359 0.0081267134 -0.88226272 -338.55086 0 654100 -338.55086 -338.55086 -0.037829411 -0.013595263 0.027240679 -0.12713365 -338.55086 0 654200 -338.55086 -338.55086 -0.04672722 0.12409205 -0.059910713 -0.204363 -338.55086 0 654300 -338.55086 -338.55086 -0.01292163 -0.0059449268 0.0049045866 -0.03772455 -338.55086 0 654399 -338.55086 -338.55086 -6.9186354e-08 9.3364128e-07 -1.9557086e-06 8.1450826e-07 -338.55086 0 Loop time of 30.8015 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.549146652 -338.550861573 -338.550861573 Force two-norm initial, final = 0.752035 5.73742e-09 Force max component initial, final = 0.580313 2.32358e-09 Final line search alpha, max atom move = 1 2.32358e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.171 | 28.171 | 28.171 | 0.0 | 91.46 Neigh | 0.93267 | 0.93267 | 0.93267 | 0.0 | 3.03 Comm | 0.43654 | 0.43654 | 0.43654 | 0.0 | 1.42 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.01 Other | | 1.259 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 654399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654399 -338.48359 -338.48359 84.74891 -307.13025 122.54701 438.82997 -338.48359 0 654400 -338.48374 -338.48374 -60.949592 -92.038135 -6.6111424 -84.199499 -338.48374 0 654500 -338.48495 -338.48495 -7.6253533 -2.0488714 -13.399785 -7.4274039 -338.48495 0 654600 -338.48496 -338.48496 1.0018979 1.3475092 1.7767638 -0.11857915 -338.48496 0 654700 -338.48496 -338.48496 0.047446027 -0.81749439 -0.040851973 1.0006844 -338.48496 0 654800 -338.48496 -338.48496 -0.14017424 -0.13981923 -0.11846407 -0.16223942 -338.48496 0 654900 -338.48496 -338.48496 0.083915912 0.12503555 0.06430779 0.062404396 -338.48496 0 655000 -338.48496 -338.48496 -0.024388025 0.0096599578 -0.050781825 -0.032042207 -338.48496 0 655066 -338.48496 -338.48496 -0.00042427659 0.01013147 0.0034438802 -0.01484818 -338.48496 0 Loop time of 24.7867 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.483588924 -338.484955846 -338.484955846 Force two-norm initial, final = 0.670388 3.06557e-05 Force max component initial, final = 0.521468 1.76422e-05 Final line search alpha, max atom move = 1 1.76422e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.518 | 22.518 | 22.518 | 0.0 | 90.85 Neigh | 0.57683 | 0.57683 | 0.57683 | 0.0 | 2.33 Comm | 0.56197 | 0.56197 | 0.56197 | 0.0 | 2.27 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 1.128 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 655066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655066 -338.4297 -338.4297 71.930857 -247.78303 98.026865 365.54873 -338.4297 0 655100 -338.43058 -338.43058 26.802213 -12.247822 85.054375 7.6000867 -338.43058 0 655200 -338.43063 -338.43063 0.65645194 1.7165504 2.7232004 -2.470395 -338.43063 0 655300 -338.43063 -338.43063 0.89262422 0.086320925 0.75460629 1.8369454 -338.43063 0 655400 -338.43063 -338.43063 -0.69734073 -0.75846719 -1.011911 -0.32164398 -338.43063 0 655500 -338.43063 -338.43063 -0.22044778 -0.28726921 -0.11359654 -0.26047759 -338.43063 0 655600 -338.43063 -338.43063 -0.03266391 -0.040590123 -0.043263247 -0.014138358 -338.43063 0 655700 -338.43063 -338.43063 -0.0010940417 0.021705461 0.029652262 -0.054639849 -338.43063 0 655765 -338.43063 -338.43063 0.00098563976 0.016749314 0.0033461669 -0.017138562 -338.43063 0 Loop time of 25.8291 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.429699634 -338.430628218 -338.430628218 Force two-norm initial, final = 0.552017 3.19999e-05 Force max component initial, final = 0.434444 2.03668e-05 Final line search alpha, max atom move = 1 2.03668e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.775 | 23.775 | 23.775 | 0.0 | 92.05 Neigh | 0.4523 | 0.4523 | 0.4523 | 0.0 | 1.75 Comm | 0.43794 | 0.43794 | 0.43794 | 0.0 | 1.70 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.162 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655765 -338.39036 -338.39036 49.919106 -182.35837 68.037434 264.07825 -338.39036 0 655800 -338.39083 -338.39083 -2.6903249 3.6054495 -6.9443944 -4.7320299 -338.39083 0 655900 -338.39085 -338.39085 2.9935538 3.3745027 6.16385 -0.55769128 -338.39085 0 656000 -338.39085 -338.39085 2.4161484 1.5851684 3.3665184 2.2967584 -338.39085 0 656100 -338.39085 -338.39085 1.3444173 1.8037735 2.8276962 -0.5982177 -338.39085 0 656200 -338.39085 -338.39085 -0.12060775 -0.1128956 -0.17606982 -0.072857835 -338.39085 0 656300 -338.39085 -338.39085 0.088179061 0.082050544 -0.040002846 0.22248948 -338.39085 0 656400 -338.39085 -338.39085 -0.028309005 -0.013950798 -0.031024371 -0.039951845 -338.39085 0 656500 -338.39085 -338.39085 0.0095699515 -0.0014853144 -5.374386e-05 0.030248913 -338.39085 0 656600 -338.39085 -338.39085 0.00031595755 -0.0002221422 4.7341468e-05 0.0011226734 -338.39085 0 656700 -338.39085 -338.39085 4.5600218e-05 1.5728495e-05 1.5067364e-05 0.00010600479 -338.39085 0 656800 -338.39085 -338.39085 3.8678706e-06 -3.569769e-06 4.8341829e-06 1.0339198e-05 -338.39085 0 656900 -338.39085 -338.39085 1.5140397e-08 1.5058492e-08 2.4069828e-08 6.2928708e-09 -338.39085 0 656966 -338.39085 -338.39085 1.15756e-08 1.3345391e-08 2.6248288e-08 -4.8668783e-09 -338.39085 0 Loop time of 44.5131 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.390355514 -338.390849023 -338.390849023 Force two-norm initial, final = 0.400547 4.03629e-11 Force max component initial, final = 0.313885 3.11992e-11 Final line search alpha, max atom move = 1 3.11992e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.939 | 40.939 | 40.939 | 0.0 | 91.97 Neigh | 0.80079 | 0.80079 | 0.80079 | 0.0 | 1.80 Comm | 0.74299 | 0.74299 | 0.74299 | 0.0 | 1.67 Output | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.00 Modify | 0.023493 | 0.023493 | 0.023493 | 0.0 | 0.05 Other | | 2.006 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 656966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656966 -338.36741 -338.36741 29.073323 -106.57792 38.924037 154.87385 -338.36741 0 657000 -338.36758 -338.36758 -7.181255 9.0125026 -24.343047 -6.2132202 -338.36758 0 657100 -338.36759 -338.36759 0.29412368 -0.15992001 0.25758501 0.78470604 -338.36759 0 657200 -338.36759 -338.36759 0.0018062436 -0.36387666 0.075626795 0.29366859 -338.36759 0 657300 -338.36759 -338.36759 -0.10493475 -0.092194264 -0.1464022 -0.076207796 -338.36759 0 657400 -338.36759 -338.36759 -0.035485165 -0.077880265 -0.042899832 0.014324601 -338.36759 0 657500 -338.36759 -338.36759 0.010874153 0.03036164 0.011895548 -0.0096347277 -338.36759 0 657600 -338.36759 -338.36759 -0.0043450197 -0.0049821578 -0.0056833975 -0.0023695038 -338.36759 0 657700 -338.36759 -338.36759 8.8480485e-05 -0.00079960694 -0.00022257755 0.001287626 -338.36759 0 657800 -338.36759 -338.36759 1.1427024e-08 2.1062318e-08 1.0455675e-08 2.76308e-09 -338.36759 0 657860 -338.36759 -338.36759 -5.3427185e-09 2.9196061e-09 -1.0534014e-11 -1.8937228e-08 -338.36759 0 Loop time of 32.859 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.367412646 -338.367586028 -338.367586028 Force two-norm initial, final = 0.234555 3.03847e-11 Force max component initial, final = 0.184099 2.25099e-11 Final line search alpha, max atom move = 1 2.25099e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.189 | 30.189 | 30.189 | 0.0 | 91.88 Neigh | 0.37124 | 0.37124 | 0.37124 | 0.0 | 1.13 Comm | 0.7204 | 0.7204 | 0.7204 | 0.0 | 2.19 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.01 Other | | 1.575 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657860 -338.36189 -338.36189 7.5464826 -25.847328 9.7100709 38.776705 -338.36189 0 657900 -338.36191 -338.36191 0.5742961 2.8429645 -2.8973839 1.7773077 -338.36191 0 658000 -338.36191 -338.36191 0.65574624 0.35254935 1.2420488 0.3726406 -338.36191 0 658100 -338.36191 -338.36191 0.20886268 0.058048921 -0.34980324 0.91834236 -338.36191 0 658200 -338.36191 -338.36191 -0.018814452 0.16440083 -0.37810102 0.15725684 -338.36191 0 658300 -338.36191 -338.36191 -0.045027334 0.14895328 -0.1439766 -0.14005868 -338.36191 0 658400 -338.36191 -338.36191 0.0050864905 0.0099933382 0.01604693 -0.010780796 -338.36191 0 658500 -338.36191 -338.36191 -9.2005579e-05 0.0014520867 0.0077662158 -0.0094943192 -338.36191 0 658600 -338.36191 -338.36191 2.9964485e-06 0.0026521809 -0.0028698542 0.00022666258 -338.36191 0 658700 -338.36191 -338.36191 -5.0455819e-08 -1.7785767e-07 -1.0222895e-07 1.2871916e-07 -338.36191 0 658785 -338.36191 -338.36191 -5.7371912e-09 -1.0185913e-08 -7.8822153e-09 8.5655509e-10 -338.36191 0 Loop time of 33.6135 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.361892604 -338.361909743 -338.361909743 Force two-norm initial, final = 0.0591097 1.86358e-11 Force max component initial, final = 0.0460961 1.2109e-11 Final line search alpha, max atom move = 1 1.2109e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.239 | 31.239 | 31.239 | 0.0 | 92.94 Neigh | 0.068558 | 0.068558 | 0.068558 | 0.0 | 0.20 Comm | 0.69149 | 0.69149 | 0.69149 | 0.0 | 2.06 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.07 Other | | 1.591 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 658785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658785 -338.37403 -338.37403 -17.699392 52.42732 -22.038904 -83.48659 -338.37403 0 658800 -338.37407 -338.37407 1.9449046 -18.875307 12.778459 11.931562 -338.37407 0 658900 -338.37408 -338.37408 1.1663765 -1.1294324 1.9144499 2.7141119 -338.37408 0 659000 -338.37408 -338.37408 0.70620097 1.5067892 0.66355946 -0.051745698 -338.37408 0 659100 -338.37408 -338.37408 0.080705023 0.11495181 0.11920074 0.0079625153 -338.37408 0 659200 -338.37408 -338.37408 -0.015783896 -0.027648155 -0.0059158965 -0.013787636 -338.37408 0 659300 -338.37408 -338.37408 -0.0014373144 9.7240373e-05 0.00026854789 -0.0046777314 -338.37408 0 659333 -338.37408 -338.37408 -0.0019101476 -0.00078193501 -0.0025050617 -0.0024434461 -338.37408 0 Loop time of 20.1785 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.374031166 -338.3740845 -338.3740845 Force two-norm initial, final = 0.123731 4.57016e-06 Force max component initial, final = 0.0992467 2.97793e-06 Final line search alpha, max atom move = 1 2.97793e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 92.14 Neigh | 0.19391 | 0.19391 | 0.19391 | 0.0 | 0.96 Comm | 0.42286 | 0.42286 | 0.42286 | 0.0 | 2.10 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.01 Other | | 0.9676 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 659333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659333 -338.40327 -338.40327 -36.947208 131.05346 -49.535222 -192.35986 -338.40327 0 659400 -338.40353 -338.40353 4.6087978 9.4350613 1.0999592 3.291373 -338.40353 0 659500 -338.40354 -338.40354 3.0961319 1.8820502 5.9505226 1.4558229 -338.40354 0 659600 -338.40354 -338.40354 0.22044695 -0.74631232 1.1493238 0.25832935 -338.40354 0 659700 -338.40354 -338.40354 -0.6934783 -0.83313479 -1.1634586 -0.083841538 -338.40354 0 659800 -338.40354 -338.40354 -0.12834723 -0.078787166 0.021368118 -0.32762265 -338.40354 0 659900 -338.40354 -338.40354 -0.1382957 -0.13617641 -0.20157054 -0.077140133 -338.40354 0 660000 -338.40354 -338.40354 0.03854828 0.020341772 -0.018328886 0.11363195 -338.40354 0 660025 -338.40354 -338.40354 -0.0011675051 0.028197065 0.016888291 -0.048587871 -338.40354 0 Loop time of 25.7857 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.403271831 -338.403542205 -338.403542205 Force two-norm initial, final = 0.290732 7.51539e-05 Force max component initial, final = 0.228666 5.77611e-05 Final line search alpha, max atom move = 1 5.77611e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.607 | 23.607 | 23.607 | 0.0 | 91.55 Neigh | 0.51538 | 0.51538 | 0.51538 | 0.0 | 2.00 Comm | 0.44761 | 0.44761 | 0.44761 | 0.0 | 1.74 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018087 | 0.018087 | 0.018087 | 0.0 | 0.07 Other | | 1.197 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660025 -338.44827 -338.44827 -57.264655 202.00443 -76.987252 -296.81114 -338.44827 0 660100 -338.44887 -338.44887 -4.910352 6.8171228 -18.870391 -2.677788 -338.44887 0 660200 -338.4489 -338.4489 -0.070661649 -0.03293014 -0.56753337 0.38847856 -338.4489 0 660300 -338.4489 -338.4489 0.19423479 -0.033022593 0.20713951 0.40858745 -338.4489 0 660400 -338.4489 -338.4489 -0.14253667 -0.18801766 -0.65805019 0.41845786 -338.4489 0 660500 -338.4489 -338.4489 -0.0432014 -0.073683384 -0.037843458 -0.018077359 -338.4489 0 660600 -338.4489 -338.4489 0.0010593969 0.0010154781 0.00026201665 0.0019006961 -338.4489 0 660700 -338.4489 -338.4489 -0.00037065657 -0.00039240772 -0.00062655606 -9.3005932e-05 -338.4489 0 660800 -338.4489 -338.4489 -1.1909807e-07 -3.79439e-08 -4.058499e-08 -2.7876532e-07 -338.4489 0 660900 -338.4489 -338.4489 -1.5532062e-09 5.1296837e-09 -9.6553521e-09 -1.3395009e-10 -338.4489 0 661000 -338.4489 -338.4489 -8.5574746e-09 -7.8132094e-09 -1.3782497e-08 -4.0767175e-09 -338.4489 0 661100 -338.4489 -338.4489 -1.7508571e-09 -2.6535431e-09 -1.0958289e-09 -1.5031995e-09 -338.4489 0 661109 -338.4489 -338.4489 3.3027522e-09 7.6625202e-11 5.3923193e-09 4.4393122e-09 -338.4489 0 Loop time of 40.2854 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.448265968 -338.448899071 -338.448899071 Force two-norm initial, final = 0.448196 8.90105e-12 Force max component initial, final = 0.35281 6.4096e-12 Final line search alpha, max atom move = 1 6.4096e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.73 | 36.73 | 36.73 | 0.0 | 91.17 Neigh | 0.94088 | 0.94088 | 0.94088 | 0.0 | 2.34 Comm | 0.67426 | 0.67426 | 0.67426 | 0.0 | 1.67 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.00 Modify | 0.043472 | 0.043472 | 0.043472 | 0.0 | 0.11 Other | | 1.896 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 661109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661109 -338.50678 -338.50678 -73.773407 263.06512 -102.63546 -381.74988 -338.50678 0 661200 -338.50782 -338.50782 -1.9333179 -3.6419069 -5.9510599 3.793013 -338.50782 0 661300 -338.50784 -338.50784 0.32626382 1.5570614 0.96604842 -1.5443183 -338.50784 0 661400 -338.50784 -338.50784 0.17872739 0.58476731 0.40434371 -0.45292885 -338.50784 0 661500 -338.50784 -338.50784 -0.11807639 0.17100631 -0.32985999 -0.1953755 -338.50784 0 661600 -338.50784 -338.50784 0.038735293 0.065081355 0.2354525 -0.18432798 -338.50784 0 661700 -338.50784 -338.50784 0.036939274 0.025316448 0.039890976 0.045610397 -338.50784 0 661800 -338.50784 -338.50784 -0.03504624 -0.036579988 -0.038364597 -0.030194136 -338.50784 0 661899 -338.50784 -338.50784 0.0020192188 0.003654035 0.0016636002 0.00074002119 -338.50784 0 Loop time of 29.772 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.506776339 -338.507839289 -338.507839289 Force two-norm initial, final = 0.579431 5.7453e-06 Force max component initial, final = 0.453731 4.34156e-06 Final line search alpha, max atom move = 1 4.34156e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.881 | 26.881 | 26.881 | 0.0 | 90.29 Neigh | 0.93088 | 0.93088 | 0.93088 | 0.0 | 3.13 Comm | 0.69254 | 0.69254 | 0.69254 | 0.0 | 2.33 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.08 Other | | 1.245 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 661899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661899 -338.57553 -338.57553 -84.822291 312.70543 -123.78229 -443.39001 -338.57553 0 661900 -338.57568 -338.57568 68.447493 96.768067 6.3458796 102.22853 -338.57568 0 662000 -338.57697 -338.57697 6.5043383 3.1192439 3.9530636 12.440707 -338.57697 0 662100 -338.57699 -338.57699 -0.80353338 -1.1299648 -0.77159252 -0.50904282 -338.57699 0 662200 -338.57699 -338.57699 -0.55864444 -0.31425876 -0.35663022 -1.0050444 -338.57699 0 662300 -338.57699 -338.57699 -0.2364364 0.36929972 -0.22860007 -0.85000886 -338.57699 0 662400 -338.57699 -338.57699 -0.1970174 -0.45349065 -0.30118129 0.16361974 -338.57699 0 662500 -338.57699 -338.57699 0.048774603 -0.018502029 0.0056973953 0.15912844 -338.57699 0 662600 -338.57699 -338.57699 0.07688617 0.032011459 0.028704414 0.16994264 -338.57699 0 662608 -338.57699 -338.57699 -0.0078965961 0.0032076865 -0.0022145144 -0.02468296 -338.57699 0 Loop time of 26.7134 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.575526881 -338.576990928 -338.576990928 Force two-norm initial, final = 0.678837 4.0897e-05 Force max component initial, final = 0.52693 2.93368e-05 Final line search alpha, max atom move = 0.5 1.46684e-05 Iterations, force evaluations = 709 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.231 | 24.231 | 24.231 | 0.0 | 90.71 Neigh | 0.73227 | 0.73227 | 0.73227 | 0.0 | 2.74 Comm | 0.58355 | 0.58355 | 0.58355 | 0.0 | 2.18 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.14 Other | | 1.128 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 662608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662608 -338.65008 -338.65008 -90.729126 344.83139 -142.65666 -474.36211 -338.65008 0 662700 -338.65177 -338.65177 -2.67801 2.6655207 -9.4811499 -1.2184008 -338.65177 0 662800 -338.6518 -338.6518 0.026141603 -0.53829953 0.25738195 0.35934239 -338.6518 0 662900 -338.65181 -338.65181 -0.321855 -0.79068179 -0.48071551 0.30583229 -338.65181 0 663000 -338.65181 -338.65181 -0.027888546 -0.019082704 0.068619056 -0.13320199 -338.65181 0 663100 -338.65181 -338.65181 0.0051253049 0.01948287 0.031400789 -0.035507744 -338.65181 0 663200 -338.65181 -338.65181 0.034864975 0.041658064 0.025604264 0.037332597 -338.65181 0 663300 -338.65181 -338.65181 0.016771258 0.01296514 0.018041218 0.019307415 -338.65181 0 663383 -338.65181 -338.65181 0.00044898192 0.0071939446 0.0015767209 -0.0074237197 -338.65181 0 Loop time of 29.2212 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.650079905 -338.651808192 -338.651808192 Force two-norm initial, final = 0.735876 1.66706e-05 Force max component initial, final = 0.563654 8.82236e-06 Final line search alpha, max atom move = 1 8.82236e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.185 | 26.185 | 26.185 | 0.0 | 89.61 Neigh | 0.95966 | 0.95966 | 0.95966 | 0.0 | 3.28 Comm | 0.4909 | 0.4909 | 0.4909 | 0.0 | 1.68 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 0.01 Other | | 1.583 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 663383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663383 -338.72482 -338.72482 -90.46748 355.98997 -156.6845 -470.70791 -338.72482 0 663400 -338.72628 -338.72628 -12.034736 -15.576865 11.922551 -32.449893 -338.72628 0 663500 -338.72657 -338.72657 -0.59088015 3.1003023 -0.99535631 -3.8775864 -338.72657 0 663600 -338.72657 -338.72657 -0.36219446 -0.81139763 0.44537187 -0.72055763 -338.72657 0 663700 -338.72657 -338.72657 0.640146 0.47209663 1.2252564 0.22308492 -338.72657 0 663800 -338.72657 -338.72657 0.68637401 0.067528228 0.88712327 1.1044705 -338.72657 0 663900 -338.72657 -338.72657 0.016148511 0.034607483 0.089884259 -0.076046208 -338.72657 0 664000 -338.72657 -338.72657 0.0090221037 0.038664817 0.020124494 -0.031723 -338.72657 0 664100 -338.72657 -338.72657 0.012255546 0.014070214 0.011443644 0.011252779 -338.72657 0 664197 -338.72657 -338.72657 -5.2837529e-06 4.6822278e-05 4.3101127e-05 -0.00010577466 -338.72657 0 Loop time of 30.2413 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.724822692 -338.726568678 -338.726568678 Force two-norm initial, final = 0.743859 2.95425e-07 Force max component initial, final = 0.559229 1.25686e-07 Final line search alpha, max atom move = 1 1.25686e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.757 | 27.757 | 27.757 | 0.0 | 91.78 Neigh | 0.72621 | 0.72621 | 0.72621 | 0.0 | 2.40 Comm | 0.51004 | 0.51004 | 0.51004 | 0.0 | 1.69 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 0.01 Other | | 1.245 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 664197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664197 -338.79304 -338.79304 -82.748277 343.32428 -164.27671 -427.2924 -338.79304 0 664200 -338.79331 -338.79331 25.979107 -75.139906 270.19423 -117.117 -338.79331 0 664300 -338.79451 -338.79451 -7.033219 0.24730869 -9.5008935 -11.846072 -338.79451 0 664400 -338.79451 -338.79451 -0.010025947 -0.82524845 0.35169296 0.44347765 -338.79451 0 664500 -338.79451 -338.79451 -0.71971619 -1.9263747 0.61056776 -0.84334169 -338.79451 0 664600 -338.79451 -338.79451 0.0013627213 0.043458905 -0.19003425 0.15066351 -338.79451 0 664700 -338.79451 -338.79451 0.011300503 0.11044259 0.089451887 -0.16599297 -338.79451 0 664783 -338.79451 -338.79451 -0.0066408808 0.007825 -0.0040587236 -0.023688919 -338.79451 0 Loop time of 22.0197 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.793038138 -338.794513498 -338.794513498 Force two-norm initial, final = 0.696052 3.45133e-05 Force max component initial, final = 0.507578 2.81439e-05 Final line search alpha, max atom move = 1 2.81439e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 90.00 Neigh | 0.64849 | 0.64849 | 0.64849 | 0.0 | 2.95 Comm | 0.40839 | 0.40839 | 0.40839 | 0.0 | 1.85 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 1.144 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664783 -338.84743 -338.84743 -63.684221 308.3378 -161.87366 -337.51681 -338.84743 0 664800 -338.84824 -338.84824 -19.316052 -19.880102 -43.682825 5.6147701 -338.84824 0 664900 -338.8484 -338.8484 -0.20793933 -0.030829151 -1.0593477 0.46635881 -338.8484 0 665000 -338.8484 -338.8484 -0.54313566 -0.78428186 -0.58006863 -0.26505648 -338.8484 0 665100 -338.8484 -338.8484 -0.079950796 -0.25560548 0.13321229 -0.11745919 -338.8484 0 665200 -338.8484 -338.8484 0.0039848648 0.004548372 0.024590218 -0.017183995 -338.8484 0 665300 -338.8484 -338.8484 0.026882825 0.019344572 0.035031161 0.026272742 -338.8484 0 665400 -338.8484 -338.8484 0.00057920198 -0.0032951765 0.010028913 -0.0049961304 -338.8484 0 665451 -338.8484 -338.8484 0.01002301 0.0091665185 0.013300435 0.0076020774 -338.8484 0 Loop time of 24.954 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 = -338.847434339 -338.848397739 -338.848397739 Force two-norm initial, final = 0.588302 2.23537e-05 Force max component initial, final = 0.400883 1.57992e-05 Final line search alpha, max atom move = 1 1.57992e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.804 | 22.804 | 22.804 | 0.0 | 91.39 Neigh | 0.62548 | 0.62548 | 0.62548 | 0.0 | 2.51 Comm | 0.35912 | 0.35912 | 0.35912 | 0.0 | 1.44 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.09 Other | | 1.143 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665451 -338.88089 -338.88089 -37.633587 245.17898 -153.55874 -204.52101 -338.88089 0 665500 -338.88126 -338.88126 5.7846415 23.711466 10.239618 -16.597159 -338.88126 0 665600 -338.88128 -338.88128 -1.5971695 -0.8585011 -2.3777302 -1.5552771 -338.88128 0 665700 -338.88129 -338.88129 0.17859075 1.1176531 1.2367505 -1.8186314 -338.88129 0 665800 -338.88129 -338.88129 -0.025376963 0.32039008 -0.058417888 -0.33810309 -338.88129 0 665900 -338.88129 -338.88129 0.066384145 0.068385301 -0.013804269 0.1445714 -338.88129 0 666000 -338.88129 -338.88129 0.022302718 0.016389515 0.026599923 0.023918716 -338.88129 0 666100 -338.88129 -338.88129 0.0019145132 0.0060565061 0.00026613158 -0.00057909817 -338.88129 0 666140 -338.88129 -338.88129 2.0295543e-05 5.6062549e-05 0.00076081608 -0.000755992 -338.88129 0 Loop time of 26.0617 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 = -338.880886036 -338.881285646 -338.881285646 Force two-norm initial, final = 0.427359 1.55797e-06 Force max component initial, final = 0.291178 9.03666e-07 Final line search alpha, max atom move = 1 9.03666e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.193 | 23.193 | 23.193 | 0.0 | 88.99 Neigh | 1.0447 | 1.0447 | 1.0447 | 0.0 | 4.01 Comm | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.75 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.01 Other | | 1.366 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 666140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666140 -338.88774 -338.88774 -8.2782332 158.70584 -139.01623 -44.524318 -338.88774 0 666200 -338.8878 -338.8878 -0.86537149 -3.4488221 3.2950112 -2.4423036 -338.8878 0 666300 -338.8878 -338.8878 1.0544146 4.7562392 -2.3446506 0.75165513 -338.8878 0 666400 -338.8878 -338.8878 0.09965264 0.59794183 -0.61319899 0.31421508 -338.8878 0 666500 -338.8878 -338.8878 -0.020691828 -0.14386591 0.22539232 -0.14360189 -338.8878 0 666600 -338.8878 -338.8878 -0.0030637556 0.019330967 -0.020305737 -0.0082164975 -338.8878 0 666675 -338.8878 -338.8878 0.0076981015 0.0023549959 0.0081221314 0.012617177 -338.8878 0 Loop time of 19.683 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.887739149 -338.887800056 -338.887800056 Force two-norm initial, final = 0.257124 2.03827e-05 Force max component initial, final = 0.188471 1.49838e-05 Final line search alpha, max atom move = 1 1.49838e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 92.78 Neigh | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.74 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 1.76 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.9277 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 666675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666675 -338.86493 -338.86493 29.196537 58.773365 -114.35036 143.1666 -338.86493 0 666700 -338.86509 -338.86509 -13.586121 -22.249946 -5.6025154 -12.905901 -338.86509 0 666800 -338.86511 -338.86511 2.2785481 1.3068182 -0.5203942 6.0492202 -338.86511 0 666900 -338.86512 -338.86512 -0.18742166 1.4319048 -1.0088593 -0.98531048 -338.86512 0 667000 -338.86512 -338.86512 -0.42659829 -0.050435968 -0.71366385 -0.51569505 -338.86512 0 667100 -338.86512 -338.86512 0.16516251 0.13126253 0.31872701 0.045497982 -338.86512 0 667200 -338.86512 -338.86512 0.0093730331 0.038305185 -0.0036600608 -0.0065260248 -338.86512 0 667300 -338.86512 -338.86512 -0.0012253209 -0.00076218756 -0.0020868992 -0.00082687586 -338.86512 0 667400 -338.86512 -338.86512 -4.6472694e-05 -7.2551344e-05 8.380439e-05 -0.00015067113 -338.86512 0 667500 -338.86512 -338.86512 -1.8100089e-06 -1.7709308e-06 -1.9660808e-06 -1.6930153e-06 -338.86512 0 667600 -338.86512 -338.86512 -6.9485014e-08 -9.4564505e-08 -5.192658e-08 -6.1963957e-08 -338.86512 0 667619 -338.86512 -338.86512 1.2876581e-08 1.3007122e-08 1.6562246e-08 9.0603756e-09 -338.86512 0 Loop time of 35.0729 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.864932677 -338.865115894 -338.865115894 Force two-norm initial, final = 0.23479 5.12818e-11 Force max component initial, final = 0.170015 1.9671e-11 Final line search alpha, max atom move = 1 1.9671e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.707 | 32.707 | 32.707 | 0.0 | 93.26 Neigh | 0.46126 | 0.46126 | 0.46126 | 0.0 | 1.32 Comm | 0.58741 | 0.58741 | 0.58741 | 0.0 | 1.67 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.01 Other | | 1.314 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667619 -338.813 -338.813 61.322464 -52.387048 -88.442143 324.79658 -338.813 0 667700 -338.81381 -338.81381 9.2785135 3.7940493 13.162354 10.879137 -338.81381 0 667800 -338.81382 -338.81382 -0.91286819 -1.7334366 -1.0972017 0.092033681 -338.81382 0 667900 -338.81382 -338.81382 0.67875655 0.13393034 0.93279663 0.96954268 -338.81382 0 668000 -338.81382 -338.81382 -0.11808401 -0.0076722149 -0.049645487 -0.29693434 -338.81382 0 668100 -338.81382 -338.81382 -0.078411905 -0.071328149 -0.0046548496 -0.15925272 -338.81382 0 668200 -338.81382 -338.81382 -0.03672737 -0.10399744 0.029215354 -0.035400025 -338.81382 0 668300 -338.81382 -338.81382 -0.11923927 -0.21670504 -0.17650739 0.035494618 -338.81382 0 668369 -338.81382 -338.81382 0.056654713 0.081893142 0.028578602 0.059492396 -338.81382 0 Loop time of 27.8559 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.813000593 -338.813822607 -338.813822607 Force two-norm initial, final = 0.421304 0.000138091 Force max component initial, final = 0.385723 9.72699e-05 Final line search alpha, max atom move = 1 9.72699e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.528 | 25.528 | 25.528 | 0.0 | 91.64 Neigh | 0.59139 | 0.59139 | 0.59139 | 0.0 | 2.12 Comm | 0.44072 | 0.44072 | 0.44072 | 0.0 | 1.58 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.293 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668369 -338.73583 -338.73583 97.025362 -146.70109 -57.687443 495.46462 -338.73583 0 668400 -338.73748 -338.73748 -25.032183 71.619563 -23.812521 -122.90359 -338.73748 0 668500 -338.73765 -338.73765 -0.051648019 -0.54592239 0.055288811 0.33568953 -338.73765 0 668600 -338.73765 -338.73765 0.6991335 0.047189787 0.13447378 1.9157369 -338.73765 0 668700 -338.73765 -338.73765 0.21849317 0.61770096 0.28013816 -0.24235961 -338.73765 0 668800 -338.73765 -338.73765 -0.30616015 -0.23362835 0.0095690976 -0.6944212 -338.73765 0 668900 -338.73765 -338.73765 0.040579051 0.1372845 0.10201607 -0.11756342 -338.73765 0 669000 -338.73765 -338.73765 -0.12953048 -0.12196953 -0.093936228 -0.17268568 -338.73765 0 669100 -338.73765 -338.73765 0.017534066 0.0021914172 0.018944159 0.031466622 -338.73765 0 669200 -338.73765 -338.73765 0.0035361257 0.0044870693 0.0013188611 0.0048024467 -338.73765 0 669300 -338.73765 -338.73765 5.0563825e-06 3.217812e-05 -4.318404e-06 -1.2690569e-05 -338.73765 0 669400 -338.73765 -338.73765 1.6324773e-08 -1.021714e-08 6.2395137e-08 -3.2036779e-09 -338.73765 0 669495 -338.73765 -338.73765 4.9600887e-09 4.1101614e-09 5.377527e-09 5.3925779e-09 -338.73765 0 Loop time of 41.7529 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.735831167 -338.737652051 -338.737652051 Force two-norm initial, final = 0.641955 2.21484e-11 Force max component initial, final = 0.588456 6.40365e-12 Final line search alpha, max atom move = 1 6.40365e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.316 | 38.316 | 38.316 | 0.0 | 91.77 Neigh | 0.86312 | 0.86312 | 0.86312 | 0.0 | 2.07 Comm | 0.73445 | 0.73445 | 0.73445 | 0.0 | 1.76 Output | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.05 Modify | 0.023567 | 0.023567 | 0.023567 | 0.0 | 0.06 Other | | 1.794 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669495 -338.63988 -338.63988 121.2081 -229.47444 -33.666185 626.76493 -338.63988 0 669500 -338.64172 -338.64172 -52.211362 -7.7895992 -111.344 -37.500484 -338.64172 0 669600 -338.64269 -338.64269 -3.4897891 2.2579193 -20.281044 7.5537569 -338.64269 0 669700 -338.64271 -338.64271 1.1787804 -0.32919535 3.7935345 0.072002139 -338.64271 0 669800 -338.64271 -338.64271 -0.63585656 -0.24604499 -1.2618322 -0.39969247 -338.64271 0 669900 -338.64271 -338.64271 0.34483268 0.602143 0.13276269 0.29959236 -338.64271 0 670000 -338.64271 -338.64271 -0.030900104 0.19143281 -0.1260676 -0.15806552 -338.64271 0 670100 -338.64271 -338.64271 -0.079744105 0.045813016 -0.090972917 -0.19407241 -338.64271 0 670200 -338.64271 -338.64271 0.00138369 0.003736154 -0.0037077788 0.0041226946 -338.64271 0 670300 -338.64271 -338.64271 0.01031833 0.013763159 0.008193505 0.0089983277 -338.64271 0 670400 -338.64271 -338.64271 3.3987276e-05 2.7732604e-05 5.5476121e-05 1.8753103e-05 -338.64271 0 670500 -338.64271 -338.64271 1.4419285e-06 -2.4679488e-06 3.605844e-06 3.1878902e-06 -338.64271 0 670576 -338.64271 -338.64271 -3.9865654e-06 -3.9682228e-06 -6.0648359e-06 -1.9266375e-06 -338.64271 0 Loop time of 40.34 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.639882617 -338.642711862 -338.642711862 Force two-norm initial, final = 0.823832 9.06422e-09 Force max component initial, final = 0.744505 7.20512e-09 Final line search alpha, max atom move = 1 7.20512e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.911 | 36.911 | 36.911 | 0.0 | 91.50 Neigh | 0.92775 | 0.92775 | 0.92775 | 0.0 | 2.30 Comm | 0.54913 | 0.54913 | 0.54913 | 0.0 | 1.36 Output | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.05 Modify | 0.0030644 | 0.0030644 | 0.0030644 | 0.0 | 0.01 Other | | 1.929 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 670576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670576 -338.53268 -338.53268 138.47347 -288.67037 -10.561421 714.65221 -338.53268 0 670600 -338.536 -338.536 9.6900377 33.80447 33.105009 -37.839365 -338.536 0 670700 -338.53623 -338.53623 -9.7619486 -3.9586013 -10.079168 -15.248076 -338.53623 0 670800 -338.53624 -338.53624 2.2349509 1.5419256 0.77528751 4.3876395 -338.53624 0 670900 -338.53624 -338.53624 0.40749113 1.6742312 0.95686743 -1.4086253 -338.53624 0 671000 -338.53624 -338.53624 0.13880997 0.10785482 -0.8953648 1.2039399 -338.53624 0 671100 -338.53625 -338.53625 -0.17616631 -0.21351041 0.022427075 -0.33741558 -338.53625 0 671200 -338.53625 -338.53625 -0.12915332 -0.13051793 -0.10451319 -0.15242885 -338.53625 0 671300 -338.53625 -338.53625 0.14321034 0.050989628 0.3210362 0.057605189 -338.53625 0 671400 -338.53625 -338.53625 0.086853468 0.033436271 0.098487636 0.1286365 -338.53625 0 671500 -338.53625 -338.53625 0.017859263 0.035484202 -0.0036180999 0.021711688 -338.53625 0 671600 -338.53625 -338.53625 0.01230372 0.012020723 0.030594678 -0.0057042421 -338.53625 0 671694 -338.53625 -338.53625 2.7744057e-05 -0.00090487471 -0.00053511738 0.0015232243 -338.53625 0 Loop time of 42.4975 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.532684819 -338.536245103 -338.536245103 Force two-norm initial, final = 0.948971 2.24377e-06 Force max component initial, final = 0.849055 1.80933e-06 Final line search alpha, max atom move = 1 1.80933e-06 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.004 | 38.004 | 38.004 | 0.0 | 89.43 Neigh | 1.837 | 1.837 | 1.837 | 0.0 | 4.32 Comm | 0.76275 | 0.76275 | 0.76275 | 0.0 | 1.79 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0031996 | 0.0031996 | 0.0031996 | 0.0 | 0.01 Other | | 1.89 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671694 -338.42169 -338.42169 144.94156 -324.47061 5.1559972 754.1393 -338.42169 0 671700 -338.42424 -338.42424 8.1258548 -4.2587785 42.214731 -13.578388 -338.42424 0 671800 -338.42552 -338.42552 -6.9917419 -0.22016093 -0.067160064 -20.687905 -338.42552 0 671900 -338.42554 -338.42554 1.5300133 -0.49977811 2.8913028 2.1985153 -338.42554 0 672000 -338.42554 -338.42554 0.29655343 0.16135578 0.70141888 0.02688562 -338.42554 0 672100 -338.42554 -338.42554 -0.0086724802 0.34738341 0.13291423 -0.50631509 -338.42554 0 672200 -338.42554 -338.42554 0.053273737 -0.064246838 0.22668 -0.0026119486 -338.42554 0 672300 -338.42554 -338.42554 -0.0097684734 -0.043590974 0.086130294 -0.07184474 -338.42554 0 672400 -338.42554 -338.42554 -0.028102244 -0.057403659 -0.035244911 0.008341838 -338.42554 0 672500 -338.42554 -338.42554 0.015844546 0.028823284 0.022512034 -0.0038016812 -338.42554 0 672600 -338.42554 -338.42554 -0.00016722105 0.0013828586 0.00067332293 -0.0025578447 -338.42554 0 672700 -338.42554 -338.42554 -0.00042837758 -0.00046002965 -0.00042755305 -0.00039755003 -338.42554 0 672800 -338.42554 -338.42554 -1.1281327e-08 -5.4440531e-08 4.0248386e-08 -1.9651835e-08 -338.42554 0 672900 -338.42554 -338.42554 -2.9924676e-09 -7.662645e-09 2.5462977e-09 -3.8610556e-09 -338.42554 0 672907 -338.42554 -338.42554 1.4640975e-09 2.4583649e-09 4.5092329e-10 1.4830044e-09 -338.42554 0 Loop time of 45.5864 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.4216934 -338.425542585 -338.425542585 Force two-norm initial, final = 1.00966 4.12768e-12 Force max component initial, final = 0.896155 2.92282e-12 Final line search alpha, max atom move = 1 2.92282e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.222 | 41.222 | 41.222 | 0.0 | 90.43 Neigh | 1.4097 | 1.4097 | 1.4097 | 0.0 | 3.09 Comm | 0.96133 | 0.96133 | 0.96133 | 0.0 | 2.11 Output | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.00 Modify | 0.023773 | 0.023773 | 0.023773 | 0.0 | 0.05 Other | | 1.969 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 130 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 : 672907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672907 -338.37701 -338.37701 60.964447 -7.8251802 -130.89446 321.61298 -338.37701 0 673000 -338.3777 -338.3777 -0.60972425 0.87661341 -3.7119239 1.0061378 -338.3777 0 673100 -338.37771 -338.37771 -0.22721059 0.96136599 -1.1829878 -0.46000997 -338.37771 0 673200 -338.37771 -338.37771 -0.19024427 -0.69243627 0.17672802 -0.055024559 -338.37771 0 673300 -338.37771 -338.37771 -0.054030458 -0.082724551 -0.46926951 0.38990268 -338.37771 0 673328 -338.37771 -338.37771 -0.076616366 -0.071505854 -0.027730576 -0.13061267 -338.37771 0 Loop time of 15.8084 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.377007749 -338.377706261 -338.377706261 Force two-norm initial, final = 0.427295 0.000201572 Force max component initial, final = 0.382264 0.000155232 Final line search alpha, max atom move = 1 0.000155232 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.311 | 14.311 | 14.311 | 0.0 | 90.53 Neigh | 0.42137 | 0.42137 | 0.42137 | 0.0 | 2.67 Comm | 0.33897 | 0.33897 | 0.33897 | 0.0 | 2.14 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.7355 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673328 -338.26071 -338.26071 148.36963 -329.63287 -7.7700056 782.51177 -338.26071 0 673400 -338.26462 -338.26462 -49.110613 -59.551282 -21.647907 -66.132649 -338.26462 0 673500 -338.2647 -338.2647 1.9101816 2.7053479 2.0135481 1.0116487 -338.2647 0 673600 -338.2647 -338.2647 -0.1842376 0.71224116 -0.039691931 -1.225262 -338.2647 0 673700 -338.2647 -338.2647 -0.13605889 -0.095488453 -0.201945 -0.11074322 -338.2647 0 673800 -338.2647 -338.2647 0.010883865 -0.0050283114 -0.030082398 0.067762304 -338.2647 0 673900 -338.2647 -338.2647 -0.0084628737 -0.0051902638 0.003131612 -0.023329969 -338.2647 0 673983 -338.2647 -338.2647 -0.012612566 -0.010795758 -0.015464185 -0.011577756 -338.2647 0 Loop time of 24.6647 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.260706408 -338.26470326 -338.26470326 Force two-norm initial, final = 1.04411 2.89449e-05 Force max component initial, final = 0.930172 1.83851e-05 Final line search alpha, max atom move = 1 1.83851e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 90.27 Neigh | 0.76939 | 0.76939 | 0.76939 | 0.0 | 3.12 Comm | 0.6247 | 0.6247 | 0.6247 | 0.0 | 2.53 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.01 Other | | 1.005 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 673983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673983 -338.15735 -338.15735 137.91548 -316.15783 1.5702696 728.334 -338.15735 0 674000 -338.16029 -338.16029 -20.640866 -7.6547503 4.9849812 -59.252828 -338.16029 0 674100 -338.16073 -338.16073 -1.9198612 -4.7960187 3.532583 -4.4961479 -338.16073 0 674200 -338.16073 -338.16073 -0.55872894 0.79348883 -0.11227199 -2.3574037 -338.16073 0 674300 -338.16073 -338.16073 -0.37128974 -0.99316806 -1.023554 0.9028529 -338.16073 0 674400 -338.16073 -338.16073 0.10349605 0.069951569 0.052969099 0.18756748 -338.16073 0 674500 -338.16073 -338.16073 0.082203698 0.13647013 0.080130857 0.030010106 -338.16073 0 674600 -338.16073 -338.16073 0.048466115 0.02956742 0.026964571 0.088866354 -338.16073 0 674689 -338.16073 -338.16073 0.04725435 0.026445361 0.082534975 0.032782716 -338.16073 0 Loop time of 26.5399 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.15735379 -338.16073487 -338.16073487 Force two-norm initial, final = 0.975625 0.000155212 Force max component initial, final = 0.865979 9.81466e-05 Final line search alpha, max atom move = 1 9.81466e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.126 | 24.126 | 24.126 | 0.0 | 90.90 Neigh | 0.78155 | 0.78155 | 0.78155 | 0.0 | 2.94 Comm | 0.31713 | 0.31713 | 0.31713 | 0.0 | 1.19 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.01 Other | | 1.313 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 674689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674689 -338.06726 -338.06726 120.95989 -285.44484 6.0285346 642.29598 -338.06726 0 674700 -338.06931 -338.06931 -30.02457 -67.429009 -2.6952199 -19.949482 -338.06931 0 674800 -338.06984 -338.06984 -1.791279 -1.4130397 -3.7829244 -0.17787291 -338.06984 0 674900 -338.06984 -338.06984 -1.0871457 -0.45017715 -1.6397412 -1.1715187 -338.06984 0 675000 -338.06984 -338.06984 0.82176874 0.97205675 0.8682043 0.62504515 -338.06984 0 675100 -338.06984 -338.06984 -0.12669808 -0.064727797 -0.017893567 -0.29747288 -338.06984 0 675200 -338.06984 -338.06984 -0.1046871 -0.046587414 -0.30579807 0.038324193 -338.06984 0 675269 -338.06984 -338.06984 -0.0017189397 -0.010303854 -0.014706124 0.019853159 -338.06984 0 Loop time of 21.9099 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.067259296 -338.069843679 -338.069843679 Force two-norm initial, final = 0.863195 3.97194e-05 Force max component initial, final = 0.763856 2.36076e-05 Final line search alpha, max atom move = 1 2.36076e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.762 | 19.762 | 19.762 | 0.0 | 90.20 Neigh | 0.77851 | 0.77851 | 0.77851 | 0.0 | 3.55 Comm | 0.40513 | 0.40513 | 0.40513 | 0.0 | 1.85 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.08 Other | | 0.9463 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 675269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675269 -337.9933 -337.9933 98.746622 -240.74245 7.6038864 529.37842 -337.9933 0 675300 -337.9949 -337.9949 18.916922 47.25995 5.9663609 3.5244555 -337.9949 0 675400 -337.99505 -337.99505 -0.54385639 -0.31438847 0.16534199 -1.4825227 -337.99505 0 675500 -337.99505 -337.99505 0.36550661 0.1115537 0.029163969 0.95580215 -337.99505 0 675600 -337.99505 -337.99505 -0.13517349 -0.214283 -0.41203045 0.22079298 -337.99505 0 675700 -337.99505 -337.99505 -0.093978022 -0.12250972 -0.090628057 -0.06879629 -337.99505 0 675800 -337.99505 -337.99505 -0.024284567 -0.044521904 0.00083784357 -0.02916964 -337.99505 0 675900 -337.99505 -337.99505 -0.011238991 -0.01195305 -0.034467699 0.012703777 -337.99505 0 676000 -337.99505 -337.99505 -0.0015246538 -0.0035394767 -0.00031990755 -0.00071457723 -337.99505 0 676051 -337.99505 -337.99505 -0.0016175812 -0.0034195932 -0.00010334834 -0.0013298019 -337.99505 0 Loop time of 28.9185 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.993301291 -337.995046632 -337.995046632 Force two-norm initial, final = 0.714088 5.52075e-06 Force max component initial, final = 0.629698 4.069e-06 Final line search alpha, max atom move = 1 4.069e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.434 | 26.434 | 26.434 | 0.0 | 91.41 Neigh | 0.64465 | 0.64465 | 0.64465 | 0.0 | 2.23 Comm | 0.58774 | 0.58774 | 0.58774 | 0.0 | 2.03 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022611 | 0.022611 | 0.022611 | 0.0 | 0.08 Other | | 1.229 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676051 -337.93746 -337.93746 73.416583 -185.71018 6.7012824 399.25864 -337.93746 0 676100 -337.93841 -337.93841 6.0990138 9.0777997 -14.786773 24.006015 -337.93841 0 676200 -337.93846 -337.93846 -0.40506315 -2.1428974 -1.3003561 2.2280641 -337.93846 0 676300 -337.93846 -337.93846 -0.39594533 0.3535886 -0.30068866 -1.2407359 -337.93846 0 676400 -337.93846 -337.93846 -0.36672942 0.26233067 -0.1745862 -1.1879327 -337.93846 0 676500 -337.93846 -337.93846 0.15359891 0.084756743 0.16479169 0.21124831 -337.93846 0 676600 -337.93846 -337.93846 -0.011691071 0.011871501 0.076147381 -0.12309209 -337.93846 0 676700 -337.93846 -337.93846 -0.0050635146 0.046157386 -0.029113276 -0.032234653 -337.93846 0 676800 -337.93846 -337.93846 -0.0023169044 0.00028889348 -0.0026294211 -0.0046101856 -337.93846 0 676900 -337.93846 -337.93846 -0.00094895223 0.00022737392 -0.0005592884 -0.0025149422 -337.93846 0 677000 -337.93846 -337.93846 0.0003196802 0.00064851625 0.00035388835 -4.3363989e-05 -337.93846 0 677025 -337.93846 -337.93846 -6.9670475e-05 -2.9898886e-05 -5.1111785e-05 -0.00012800075 -337.93846 0 Loop time of 36.1707 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.937464428 -337.938460277 -337.938460277 Force two-norm initial, final = 0.540727 3.86208e-07 Force max component initial, final = 0.475002 1.52273e-07 Final line search alpha, max atom move = 1 1.52273e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.19 | 33.19 | 33.19 | 0.0 | 91.76 Neigh | 0.74913 | 0.74913 | 0.74913 | 0.0 | 2.07 Comm | 0.71141 | 0.71141 | 0.71141 | 0.0 | 1.97 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.01 Other | | 1.517 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 677025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677025 -337.90109 -337.90109 49.041623 -120.10054 5.6917701 261.53364 -337.90109 0 677100 -337.90151 -337.90151 16.86393 10.334229 20.329544 19.928018 -337.90151 0 677200 -337.90152 -337.90152 -1.3354784 0.5424972 -2.1764059 -2.3725265 -337.90152 0 677300 -337.90152 -337.90152 -0.074898163 -0.017136152 -0.079017231 -0.12854111 -337.90152 0 677400 -337.90152 -337.90152 0.006471507 0.026406706 -0.0073388911 0.0003467058 -337.90152 0 677500 -337.90152 -337.90152 -0.089041496 -0.081349536 -0.067612662 -0.11816229 -337.90152 0 677504 -337.90152 -337.90152 0.024718841 0.070739254 0.034346205 -0.030928936 -337.90152 0 Loop time of 17.7667 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 = -337.901086678 -337.901517519 -337.901517519 Force two-norm initial, final = 0.353527 0.000102391 Force max component initial, final = 0.311189 8.41857e-05 Final line search alpha, max atom move = 1 8.41857e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.199 | 16.199 | 16.199 | 0.0 | 91.18 Neigh | 0.35048 | 0.35048 | 0.35048 | 0.0 | 1.97 Comm | 0.43215 | 0.43215 | 0.43215 | 0.0 | 2.43 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.7831 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 677504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677504 -337.88498 -337.88498 20.49932 -55.792176 2.4995613 114.79058 -337.88498 0 677600 -337.88507 -337.88507 -0.34134897 0.069884138 -0.74695373 -0.34697731 -337.88507 0 677700 -337.88507 -337.88507 -0.073271182 -0.75381729 -0.48851427 1.022518 -337.88507 0 677800 -337.88507 -337.88507 -0.080655349 -0.21963258 0.023561401 -0.045894866 -337.88507 0 677900 -337.88507 -337.88507 -0.0091496155 -0.0053379478 -0.014454379 -0.0076565203 -337.88507 0 678000 -337.88507 -337.88507 -0.0022290706 -0.00090128114 -0.0096727412 0.0038868107 -337.88507 0 678100 -337.88507 -337.88507 0.00089110175 -0.00049693103 0.0015993248 0.0015709115 -337.88507 0 678200 -337.88507 -337.88507 0.00076217205 0.0015109469 0.00031147115 0.00046409806 -337.88507 0 678300 -337.88507 -337.88507 -7.5711802e-07 -7.325631e-07 -1.1723917e-06 -3.6639926e-07 -337.88507 0 678378 -337.88507 -337.88507 -2.2369307e-09 -2.0780091e-09 1.2697262e-08 -1.7330045e-08 -337.88507 0 Loop time of 31.9224 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.884980217 -337.88507285 -337.88507285 Force two-norm initial, final = 0.157247 4.06772e-11 Force max component initial, final = 0.136599 2.0622e-11 Final line search alpha, max atom move = 1 2.0622e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.841 | 29.841 | 29.841 | 0.0 | 93.48 Neigh | 0.18527 | 0.18527 | 0.18527 | 0.0 | 0.58 Comm | 0.44946 | 0.44946 | 0.44946 | 0.0 | 1.41 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.002466 | 0.002466 | 0.002466 | 0.0 | 0.01 Other | | 1.443 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678378 -337.88947 -337.88947 -6.7046159 12.599892 -0.87922106 -31.834518 -337.88947 0 678400 -337.88948 -337.88948 2.9990836 7.3908686 3.7222154 -2.1158332 -337.88948 0 678500 -337.88949 -337.88949 1.093282 0.7744755 3.4491153 -0.94374484 -337.88949 0 678600 -337.88949 -337.88949 -1.0669768 -1.9381496 -1.4648856 0.20210471 -337.88949 0 678700 -337.88949 -337.88949 0.19374246 0.23274759 0.40024191 -0.051762111 -337.88949 0 678800 -337.88949 -337.88949 -0.021837734 0.094998995 -0.042785237 -0.11772696 -337.88949 0 678900 -337.88949 -337.88949 0.0076092164 0.0063798598 0.028216745 -0.011768956 -337.88949 0 679000 -337.88949 -337.88949 0.0057136201 0.0026888631 0.0074402285 0.0070117686 -337.88949 0 679100 -337.88949 -337.88949 -6.4309453e-05 -0.00010201288 -2.5219812e-05 -6.5695668e-05 -337.88949 0 679200 -337.88949 -337.88949 -4.6119403e-08 6.4974931e-08 -4.5535974e-08 -1.5779717e-07 -337.88949 0 679296 -337.88949 -337.88949 1.6688124e-09 1.0701977e-09 -9.0597881e-10 4.8422182e-09 -337.88949 0 Loop time of 33.5993 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.889469537 -337.889485901 -337.889485901 Force two-norm initial, final = 0.0441627 1.05379e-11 Force max component initial, final = 0.0378839 5.76239e-12 Final line search alpha, max atom move = 1 5.76239e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.24 | 31.24 | 31.24 | 0.0 | 92.98 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.38 Comm | 0.66223 | 0.66223 | 0.66223 | 0.0 | 1.97 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.0025866 | 0.0025866 | 0.0025866 | 0.0 | 0.01 Other | | 1.565 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679296 -337.91447 -337.91447 -33.698689 79.230572 -4.2171469 -176.10949 -337.91447 0 679300 -337.91458 -337.91458 113.55575 144.29159 110.06028 86.31537 -337.91458 0 679400 -337.91467 -337.91467 0.68913312 0.63012578 0.28044903 1.1568245 -337.91467 0 679500 -337.91468 -337.91468 -0.19834443 -0.66624387 0.22139806 -0.15018748 -337.91468 0 679600 -337.91468 -337.91468 0.14205892 -0.73609373 0.36241549 0.79985499 -337.91468 0 679700 -337.91468 -337.91468 -0.057146035 0.042051039 -0.054865548 -0.1586236 -337.91468 0 679800 -337.91468 -337.91468 0.0021838294 0.0057262148 0.0025471679 -0.0017218944 -337.91468 0 679900 -337.91468 -337.91468 1.815913e-05 0.00026516145 -0.00017055957 -4.0124488e-05 -337.91468 0 679953 -337.91468 -337.91468 -6.104917e-06 -1.0429691e-05 -1.0357212e-05 2.4721513e-06 -337.91468 0 Loop time of 24.6353 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.914472016 -337.914675368 -337.914675368 Force two-norm initial, final = 0.237433 3.11624e-08 Force max component initial, final = 0.209573 1.24101e-08 Final line search alpha, max atom move = 1 1.24101e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.568 | 22.568 | 22.568 | 0.0 | 91.61 Neigh | 0.69851 | 0.69851 | 0.69851 | 0.0 | 2.84 Comm | 0.39457 | 0.39457 | 0.39457 | 0.0 | 1.60 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.09 Other | | 0.9521 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 679953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679953 -337.95944 -337.95944 -59.112117 143.44646 -6.7085021 -314.07431 -337.95944 0 680000 -337.96003 -337.96003 -2.5386163 -7.5205226 -4.9590861 4.8637598 -337.96003 0 680100 -337.96007 -337.96007 0.4592767 2.0680423 -0.067766562 -0.62244566 -337.96007 0 680200 -337.96007 -337.96007 0.15477452 -1.2603001 1.0225289 0.70209475 -337.96007 0 680300 -337.96007 -337.96007 0.088507531 -0.2172202 0.27703116 0.20571163 -337.96007 0 680400 -337.96007 -337.96007 0.06298377 0.19845791 -0.0023972551 -0.0071093504 -337.96007 0 680500 -337.96007 -337.96007 -0.0094832166 -0.089161853 0.0079569008 0.052755302 -337.96007 0 680600 -337.96007 -337.96007 -3.007469e-05 5.7977982e-05 -2.9417928e-05 -0.00011878412 -337.96007 0 680700 -337.96007 -337.96007 -4.2756774e-07 1.313037e-06 -4.6135636e-06 2.0178233e-06 -337.96007 0 680800 -337.96007 -337.96007 -5.3123579e-08 5.8470644e-08 2.7121502e-08 -2.4496288e-07 -337.96007 0 680875 -337.96007 -337.96007 8.7611071e-09 2.5272949e-08 1.63607e-09 -6.2569731e-10 -337.96007 0 Loop time of 34.3921 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.959439996 -337.960074306 -337.960074306 Force two-norm initial, final = 0.42402 3.2788e-11 Force max component initial, final = 0.37373 3.00666e-11 Final line search alpha, max atom move = 1 3.00666e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.676 | 31.676 | 31.676 | 0.0 | 92.10 Neigh | 0.63922 | 0.63922 | 0.63922 | 0.0 | 1.86 Comm | 0.60403 | 0.60403 | 0.60403 | 0.0 | 1.76 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.002667 | 0.002667 | 0.002667 | 0.0 | 0.01 Other | | 1.47 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680875 -338.02333 -338.02333 -82.02664 203.09178 -7.7116136 -441.46009 -338.02333 0 680900 -338.02444 -338.02444 -64.164987 -57.799635 -21.944713 -112.75061 -338.02444 0 681000 -338.02459 -338.02459 -3.3969129 -13.319476 -1.0790457 4.2077835 -338.02459 0 681100 -338.02459 -338.02459 0.78756245 1.4029068 0.28736522 0.67241536 -338.02459 0 681200 -338.02459 -338.02459 0.99312059 0.90955772 1.69398 0.37582403 -338.02459 0 681300 -338.02459 -338.02459 -0.15975277 0.14723992 -0.19431714 -0.43218108 -338.02459 0 681400 -338.02459 -338.02459 0.11591809 0.13442583 0.12362651 0.089701933 -338.02459 0 681500 -338.02459 -338.02459 -0.04954827 -0.0015254584 -0.015656391 -0.13146296 -338.02459 0 681600 -338.02459 -338.02459 0.015748678 0.030231757 0.017980971 -0.0009666934 -338.02459 0 681662 -338.02459 -338.02459 0.004426238 0.012806739 0.013884523 -0.013412548 -338.02459 0 Loop time of 29.3581 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.023331761 -338.024594392 -338.024594392 Force two-norm initial, final = 0.596573 4.41866e-05 Force max component initial, final = 0.525248 1.65183e-05 Final line search alpha, max atom move = 1 1.65183e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.82 | 26.82 | 26.82 | 0.0 | 91.35 Neigh | 0.43492 | 0.43492 | 0.43492 | 0.0 | 1.48 Comm | 0.6209 | 0.6209 | 0.6209 | 0.0 | 2.11 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.022623 | 0.022623 | 0.022623 | 0.0 | 0.08 Other | | 1.459 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 681662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681662 -338.10451 -338.10451 -103.97037 249.57233 -6.5914688 -554.89197 -338.10451 0 681700 -338.10638 -338.10638 20.463492 12.914413 32.237045 16.239018 -338.10638 0 681800 -338.10653 -338.10653 3.5931243 2.7084842 24.32676 -16.255871 -338.10653 0 681900 -338.10654 -338.10654 1.9036138 4.1440451 0.7240119 0.84278435 -338.10654 0 682000 -338.10654 -338.10654 -0.40986345 0.95821131 0.033415285 -2.2212169 -338.10654 0 682100 -338.10654 -338.10654 -0.079554035 -0.14022124 -0.36809815 0.26965729 -338.10654 0 682200 -338.10654 -338.10654 0.21663341 0.28186563 0.071438373 0.29659622 -338.10654 0 682300 -338.10654 -338.10654 0.036160966 0.071721264 -0.18446409 0.22122572 -338.10654 0 682400 -338.10654 -338.10654 -0.10014387 -0.072250826 -0.070190749 -0.15799002 -338.10654 0 682500 -338.10654 -338.10654 0.0065463627 -0.013105587 -0.012981983 0.045726658 -338.10654 0 682541 -338.10654 -338.10654 -0.0039600194 0.0076097837 0.018415256 -0.037905098 -338.10654 0 Loop time of 33.9475 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.104514471 -338.106538639 -338.106538639 Force two-norm initial, final = 0.747044 5.6517e-05 Force max component initial, final = 0.660111 4.50976e-05 Final line search alpha, max atom move = 1 4.50976e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.337 | 30.337 | 30.337 | 0.0 | 89.37 Neigh | 1.425 | 1.425 | 1.425 | 0.0 | 4.20 Comm | 0.67664 | 0.67664 | 0.67664 | 0.0 | 1.99 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.039301 | 0.039301 | 0.039301 | 0.0 | 0.12 Other | | 1.469 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 134 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 : 682541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682541 -338.20063 -338.20063 -121.38625 287.58873 -4.0376706 -647.70981 -338.20063 0 682600 -338.20335 -338.20335 -13.385715 -82.754791 23.308557 19.289088 -338.20335 0 682700 -338.20344 -338.20344 -0.98155306 0.45757379 -2.9501796 -0.45205333 -338.20344 0 682800 -338.20344 -338.20344 -0.85553245 0.31803655 -1.3116081 -1.5730258 -338.20344 0 682900 -338.20344 -338.20344 -0.42236304 0.058945387 -0.84367926 -0.48235526 -338.20344 0 683000 -338.20344 -338.20344 0.048544428 0.039842501 0.020337293 0.085453489 -338.20344 0 683100 -338.20344 -338.20344 -0.015182055 0.064019628 -0.014016562 -0.095549231 -338.20344 0 683200 -338.20344 -338.20344 0.027009557 0.033700485 0.013898004 0.033430181 -338.20344 0 683300 -338.20344 -338.20344 0.00013967096 0.0067728829 0.0010227938 -0.0073766637 -338.20344 0 683400 -338.20344 -338.20344 2.2116675e-08 -2.086006e-06 1.903785e-06 2.4857107e-07 -338.20344 0 683500 -338.20344 -338.20344 -3.1232141e-08 -2.6849392e-08 8.1710075e-09 -7.5018039e-08 -338.20344 0 683586 -338.20344 -338.20344 6.0361243e-10 6.4161663e-10 -7.89792e-10 1.9590127e-09 -338.20344 0 Loop time of 39.3468 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.200627433 -338.203439512 -338.203439512 Force two-norm initial, final = 0.870284 4.90875e-12 Force max component initial, final = 0.770385 2.33037e-12 Final line search alpha, max atom move = 1 2.33037e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.743 | 35.743 | 35.743 | 0.0 | 90.84 Neigh | 1.0053 | 1.0053 | 1.0053 | 0.0 | 2.55 Comm | 0.68274 | 0.68274 | 0.68274 | 0.0 | 1.74 Output | 0.021009 | 0.021009 | 0.021009 | 0.0 | 0.05 Modify | 0.064305 | 0.064305 | 0.064305 | 0.0 | 0.16 Other | | 1.83 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 683586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683586 -338.30835 -338.30835 -137.04394 304.40521 1.591415 -717.12844 -338.30835 0 683600 -338.31106 -338.31106 60.226731 88.601886 24.088283 67.990023 -338.31106 0 683700 -338.31185 -338.31185 -14.491826 -26.903739 -2.1355704 -14.43617 -338.31185 0 683800 -338.31186 -338.31186 -0.24314716 1.6659385 -1.2912073 -1.1041726 -338.31186 0 683900 -338.31187 -338.31187 0.33462089 0.048559116 0.3618401 0.59346344 -338.31187 0 684000 -338.31187 -338.31187 -0.032121018 -0.063912713 0.1033402 -0.13579054 -338.31187 0 684100 -338.31187 -338.31187 -0.082820911 -0.18165413 -0.015547086 -0.051261519 -338.31187 0 684200 -338.31187 -338.31187 0.01334253 0.038879022 -0.0044615713 0.00561014 -338.31187 0 684217 -338.31187 -338.31187 -0.0029556928 -0.022417437 0.015570918 -0.0020205589 -338.31187 0 Loop time of 24.1496 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 = -338.308345529 -338.311865508 -338.311865508 Force two-norm initial, final = 0.957142 3.52956e-05 Force max component initial, final = 0.852769 2.66444e-05 Final line search alpha, max atom move = 1 2.66444e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.833 | 21.833 | 21.833 | 0.0 | 90.41 Neigh | 0.76934 | 0.76934 | 0.76934 | 0.0 | 3.19 Comm | 0.3947 | 0.3947 | 0.3947 | 0.0 | 1.63 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.03859 | 0.03859 | 0.03859 | 0.0 | 0.16 Other | | 1.113 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 684217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684217 -338.42332 -338.42332 -141.82006 310.22489 12.132605 -747.81768 -338.42332 0 684300 -338.42713 -338.42713 34.872875 54.917751 30.160744 19.540129 -338.42713 0 684400 -338.42728 -338.42728 1.1422564 0.4500229 0.85297221 2.1237741 -338.42728 0 684500 -338.42728 -338.42728 -0.14458522 -1.2901082 0.74795663 0.10839587 -338.42728 0 684600 -338.42728 -338.42728 -0.1116436 0.026503002 -0.03817417 -0.32325963 -338.42728 0 684700 -338.42728 -338.42728 -0.14168071 -0.28224438 -0.10484646 -0.037951274 -338.42728 0 684800 -338.42728 -338.42728 -0.071159944 0.034330039 -0.11627791 -0.13153196 -338.42728 0 684865 -338.42728 -338.42728 0.030801009 -0.007091204 0.0098646177 0.089629614 -338.42728 0 Loop time of 25.1923 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.423320115 -338.427279942 -338.427279942 Force two-norm initial, final = 0.995639 0.000119379 Force max component initial, final = 0.889051 0.000106578 Final line search alpha, max atom move = 1 0.000106578 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.132 | 22.132 | 22.132 | 0.0 | 87.85 Neigh | 1.3995 | 1.3995 | 1.3995 | 0.0 | 5.56 Comm | 0.63888 | 0.63888 | 0.63888 | 0.0 | 2.54 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.07 Other | | 1.004 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684865 -338.5399 -338.5399 -143.86378 290.26865 26.720443 -748.58045 -338.5399 0 684900 -338.5435 -338.5435 2.4922769 24.312674 -117.30221 100.46637 -338.5435 0 685000 -338.54395 -338.54395 -8.1191546 -13.04246 -5.2459466 -6.0690568 -338.54395 0 685100 -338.54396 -338.54396 -0.75105912 -0.18868932 0.66482378 -2.7293118 -338.54396 0 685200 -338.54396 -338.54396 0.091365265 0.067324693 0.67935328 -0.47258218 -338.54396 0 685300 -338.54396 -338.54396 -0.0091916288 -0.017493584 -0.02518444 0.015103138 -338.54396 0 685400 -338.54396 -338.54396 -0.00097035973 -0.001122039 -0.00086231047 -0.00092672968 -338.54396 0 685500 -338.54396 -338.54396 -3.1625258e-06 5.9693196e-06 3.5375841e-06 -1.8994481e-05 -338.54396 0 685600 -338.54396 -338.54396 -2.4156026e-06 -2.5280643e-06 -2.4524585e-06 -2.2662851e-06 -338.54396 0 685688 -338.54396 -338.54396 4.6263543e-08 7.7851445e-08 5.1287115e-08 9.6520679e-09 -338.54396 0 Loop time of 31.5817 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.539901284 -338.543958198 -338.543958198 Force two-norm initial, final = 0.988509 1.18605e-10 Force max component initial, final = 0.889745 9.24844e-11 Final line search alpha, max atom move = 1 9.24844e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.279 | 28.279 | 28.279 | 0.0 | 89.54 Neigh | 1.2646 | 1.2646 | 1.2646 | 0.0 | 4.00 Comm | 0.58473 | 0.58473 | 0.58473 | 0.0 | 1.85 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.01 Other | | 1.451 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 685688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685688 -338.65148 -338.65148 -134.41408 251.70022 47.72163 -702.66409 -338.65148 0 685700 -338.65418 -338.65418 -70.955414 -124.46545 2.4627138 -90.863502 -338.65418 0 685800 -338.65507 -338.65507 -5.0154994 -15.28912 14.456726 -14.214104 -338.65507 0 685900 -338.65516 -338.65516 -1.0161146 7.1859719 6.9086884 -17.143004 -338.65516 0 686000 -338.65516 -338.65516 0.2165165 0.0087355178 1.3113582 -0.6705442 -338.65516 0 686100 -338.65516 -338.65516 0.89917332 1.5081327 1.7283406 -0.5389533 -338.65516 0 686200 -338.65516 -338.65516 -0.10241153 0.18525241 0.16623433 -0.65872135 -338.65516 0 686300 -338.65517 -338.65517 -0.20520436 -0.42221397 -0.4379119 0.24451277 -338.65517 0 686400 -338.65517 -338.65517 -0.0070482321 -0.29921713 -0.11879014 0.39686257 -338.65517 0 686500 -338.65517 -338.65517 0.04556605 -0.057940319 0.11538559 0.079252879 -338.65517 0 686600 -338.65517 -338.65517 -0.019391132 -0.036367763 -0.00022195805 -0.021583676 -338.65517 0 686672 -338.65517 -338.65517 0.0017573715 -0.0020541658 0.0039280706 0.0033982097 -338.65517 0 Loop time of 37.4793 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.651484074 -338.655165079 -338.655165079 Force two-norm initial, final = 0.921373 8.22791e-06 Force max component initial, final = 0.834971 4.66692e-06 Final line search alpha, max atom move = 1 4.66692e-06 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.596 | 33.596 | 33.596 | 0.0 | 89.64 Neigh | 1.3597 | 1.3597 | 1.3597 | 0.0 | 3.63 Comm | 0.5904 | 0.5904 | 0.5904 | 0.0 | 1.58 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.023195 | 0.023195 | 0.023195 | 0.0 | 0.06 Other | | 1.909 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686672 -338.75065 -338.75065 -119.58068 186.78674 71.075392 -616.60418 -338.75065 0 686700 -338.75316 -338.75316 4.4807995 -25.967134 26.080319 13.329213 -338.75316 0 686800 -338.75352 -338.75352 -0.13832493 -31.406074 9.5400693 21.45103 -338.75352 0 686900 -338.75354 -338.75354 -0.28301312 -1.4405743 0.94210943 -0.35057446 -338.75354 0 687000 -338.75355 -338.75355 0.077011455 -0.77854587 -1.8357856 2.8453658 -338.75355 0 687100 -338.75355 -338.75355 0.25666953 0.20028414 0.23858047 0.33114399 -338.75355 0 687200 -338.75355 -338.75355 -0.056797656 -0.29135206 -0.11659899 0.23755809 -338.75355 0 687300 -338.75355 -338.75355 -0.078673726 0.014868147 0.023309218 -0.27419854 -338.75355 0 687400 -338.75355 -338.75355 0.0080750052 -0.011735248 -0.063775269 0.099735532 -338.75355 0 687500 -338.75355 -338.75355 8.8913176e-05 0.00050188483 0.0012930434 -0.0015281887 -338.75355 0 687584 -338.75355 -338.75355 -7.1921241e-06 -7.3971958e-06 -4.825745e-06 -9.3534314e-06 -338.75355 0 Loop time of 34.9484 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.750653227 -338.753546055 -338.753546055 Force two-norm initial, final = 0.799506 3.20566e-08 Force max component initial, final = 0.73255 1.11145e-08 Final line search alpha, max atom move = 1 1.11145e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.478 | 31.478 | 31.478 | 0.0 | 90.07 Neigh | 1.1663 | 1.1663 | 1.1663 | 0.0 | 3.34 Comm | 0.53837 | 0.53837 | 0.53837 | 0.0 | 1.54 Output | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.00 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.07 Other | | 1.742 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 687584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687584 -338.83011 -338.83011 -94.910296 102.91913 98.800162 -486.45018 -338.83011 0 687600 -338.83163 -338.83163 -9.3726249 23.081113 2.3724735 -53.571461 -338.83163 0 687700 -338.83196 -338.83196 2.7432292 0.52208356 7.6945292 0.013074761 -338.83196 0 687800 -338.83196 -338.83196 -0.46113951 -1.7226962 0.078376547 0.26090116 -338.83196 0 687900 -338.83196 -338.83196 -0.28893039 -0.67917154 0.26142171 -0.44904135 -338.83196 0 688000 -338.83196 -338.83196 0.022127843 -0.13235387 0.030312019 0.16842538 -338.83196 0 688100 -338.83196 -338.83196 0.00060109009 -0.008006832 0.0035730783 0.0062370239 -338.83196 0 688200 -338.83196 -338.83196 -0.00042389391 -0.00055785284 -0.0016411629 0.00092733399 -338.83196 0 688221 -338.83196 -338.83196 -0.00072979164 -0.00019236219 -0.00047951137 -0.0015175014 -338.83196 0 Loop time of 24.085 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.830110702 -338.831963301 -338.831963301 Force two-norm initial, final = 0.626176 2.34706e-06 Force max component initial, final = 0.577815 1.80282e-06 Final line search alpha, max atom move = 1 1.80282e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.946 | 21.946 | 21.946 | 0.0 | 91.12 Neigh | 0.51634 | 0.51634 | 0.51634 | 0.0 | 2.14 Comm | 0.33166 | 0.33166 | 0.33166 | 0.0 | 1.38 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.08 Other | | 1.272 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 688221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688221 -338.88376 -338.88376 -63.824347 5.5974404 128.62355 -325.69403 -338.88376 0 688300 -338.88457 -338.88457 5.031179 -7.4299799 11.832453 10.691064 -338.88457 0 688400 -338.8846 -338.8846 5.9658588 12.087423 5.6990036 0.11114963 -338.8846 0 688500 -338.88461 -338.88461 2.4915171 4.1895596 -0.39960336 3.6845951 -338.88461 0 688600 -338.88461 -338.88461 -0.12569695 -0.21248217 -0.15107517 -0.0135335 -338.88461 0 688700 -338.88461 -338.88461 0.14424606 0.43917708 -0.065032086 0.058593177 -338.88461 0 688800 -338.88461 -338.88461 -0.013057753 0.22461534 -0.40346144 0.13967284 -338.88461 0 688900 -338.88461 -338.88461 0.14636917 0.23059525 0.22495701 -0.016444742 -338.88461 0 689000 -338.88461 -338.88461 -0.0050994698 0.040582062 -0.10279346 0.04691299 -338.88461 0 689016 -338.88461 -338.88461 0.044827386 0.045090878 -0.01320123 0.10259251 -338.88461 0 Loop time of 30.5738 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.883762986 -338.88460871 -338.88460871 Force two-norm initial, final = 0.431904 0.000136504 Force max component initial, final = 0.38681 0.000121858 Final line search alpha, max atom move = 1 0.000121858 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.438 | 27.438 | 27.438 | 0.0 | 89.74 Neigh | 1.1339 | 1.1339 | 1.1339 | 0.0 | 3.71 Comm | 0.56834 | 0.56834 | 0.56834 | 0.0 | 1.86 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.01 Other | | 1.431 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689016 -338.90805 -338.90805 -30.085639 -100.33268 157.08918 -147.01342 -338.90805 0 689100 -338.90824 -338.90824 3.9313409 18.435814 -2.5887584 -4.0530334 -338.90824 0 689200 -338.90825 -338.90825 -1.0215911 -1.7180241 -0.85333083 -0.49341832 -338.90825 0 689300 -338.90825 -338.90825 0.39454484 0.44959507 0.35116603 0.38287343 -338.90825 0 689400 -338.90825 -338.90825 0.093106668 0.16107645 0.1069478 0.011295753 -338.90825 0 689500 -338.90825 -338.90825 0.0094477353 0.019377337 0.026363871 -0.017398002 -338.90825 0 689600 -338.90825 -338.90825 0.0050210374 0.0036905781 -0.0030219925 0.014394527 -338.90825 0 689667 -338.90825 -338.90825 -0.0031817427 -0.00060212023 -0.0033208048 -0.005622303 -338.90825 0 Loop time of 24.41 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 = -338.908045168 -338.908247738 -338.908247738 Force two-norm initial, final = 0.287162 1.68749e-05 Force max component initial, final = 0.186549 6.67705e-06 Final line search alpha, max atom move = 1 6.67705e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.596 | 22.596 | 22.596 | 0.0 | 92.57 Neigh | 0.34758 | 0.34758 | 0.34758 | 0.0 | 1.42 Comm | 0.53103 | 0.53103 | 0.53103 | 0.0 | 2.18 Output | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.09 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 0.9129 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 689667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689667 -338.90285 -338.90285 6.2992864 -199.46522 181.68143 36.681643 -338.90285 0 689700 -338.90292 -338.90292 -1.8170012 -2.6042496 -0.71877465 -2.1279793 -338.90292 0 689800 -338.90292 -338.90292 0.41734767 1.2021452 0.37568665 -0.32578889 -338.90292 0 689900 -338.90292 -338.90292 -0.07704141 -0.21920697 -0.36142221 0.34950496 -338.90292 0 690000 -338.90292 -338.90292 0.076631471 -0.022491819 0.23727869 0.01510754 -338.90292 0 690100 -338.90292 -338.90292 0.001463925 -0.027608597 -0.0069330753 0.038933448 -338.90292 0 690200 -338.90292 -338.90292 -0.0014100411 -0.0063888191 0.0014622941 0.00069640172 -338.90292 0 690300 -338.90292 -338.90292 2.8032445e-06 6.8696799e-06 -0.00017027461 0.00017181466 -338.90292 0 690400 -338.90292 -338.90292 -8.4837124e-09 -1.4346944e-07 -1.9094088e-08 1.3711239e-07 -338.90292 0 690462 -338.90292 -338.90292 3.528026e-08 2.6279889e-08 5.1577198e-08 2.7983691e-08 -338.90292 0 Loop time of 29.3581 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902848397 -338.902921354 -338.902921354 Force two-norm initial, final = 0.32407 8.23881e-11 Force max component initial, final = 0.236863 6.12364e-11 Final line search alpha, max atom move = 1 6.12364e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.338 | 27.338 | 27.338 | 0.0 | 93.12 Neigh | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.56 Comm | 0.64126 | 0.64126 | 0.64126 | 0.0 | 2.18 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 0.01 Other | | 1.211 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690462 -338.87159 -338.87159 38.737464 -282.57211 197.88619 200.89832 -338.87159 0 690500 -338.87197 -338.87197 -3.0878993 -18.67524 -15.259855 24.671397 -338.87197 0 690600 -338.87199 -338.87199 -2.1325839 -3.2480731 -1.4827741 -1.6669046 -338.87199 0 690700 -338.87199 -338.87199 -1.0301979 -0.0032702971 -1.7472989 -1.3400245 -338.87199 0 690800 -338.87199 -338.87199 0.0050152776 0.21140456 -0.14772474 -0.048633989 -338.87199 0 690900 -338.87199 -338.87199 0.004296618 0.01570702 0.10325459 -0.10607175 -338.87199 0 691000 -338.87199 -338.87199 -0.17998262 -0.055108513 -0.042262253 -0.44257708 -338.87199 0 691100 -338.87199 -338.87199 -0.0016304893 -0.0027464545 -0.0036986367 0.0015536232 -338.87199 0 691200 -338.87199 -338.87199 -3.4321175e-06 8.2804821e-05 6.3052947e-05 -0.00015615412 -338.87199 0 691300 -338.87199 -338.87199 -2.1016371e-07 -2.5831179e-07 -3.848182e-07 1.2638858e-08 -338.87199 0 691400 -338.87199 -338.87199 -1.2893703e-09 1.5298576e-09 1.1834672e-09 -6.5814356e-09 -338.87199 0 691414 -338.87199 -338.87199 -5.8245293e-09 -2.7304404e-09 -7.9833332e-09 -6.7598143e-09 -338.87199 0 Loop time of 35.0925 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87159419 -338.871991234 -338.871991234 Force two-norm initial, final = 0.479538 1.34347e-11 Force max component initial, final = 0.335554 9.4786e-12 Final line search alpha, max atom move = 1 9.4786e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.783 | 32.783 | 32.783 | 0.0 | 93.42 Neigh | 0.31447 | 0.31447 | 0.31447 | 0.0 | 0.90 Comm | 0.54485 | 0.54485 | 0.54485 | 0.0 | 1.55 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.07 Other | | 1.427 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 691414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691414 -338.82031 -338.82031 64.577431 -339.09135 203.7125 329.11114 -338.82031 0 691500 -338.82121 -338.82121 0.065535743 -11.483742 -4.3679845 16.048334 -338.82121 0 691600 -338.82122 -338.82122 -0.061938857 -0.54020755 0.27959294 0.074798036 -338.82122 0 691700 -338.82122 -338.82122 -0.55592105 0.028660072 -0.70362446 -0.99279876 -338.82122 0 691800 -338.82122 -338.82122 0.098648521 -0.0086399343 0.19717472 0.10741078 -338.82122 0 691900 -338.82122 -338.82122 0.0028600795 -0.0045875849 0.0029864429 0.01018138 -338.82122 0 692000 -338.82122 -338.82122 0.0007850176 0.0022355508 0.001084077 -0.00096457504 -338.82122 0 692100 -338.82122 -338.82122 -0.000875407 0.0012712453 0.0008578454 -0.0047553117 -338.82122 0 692103 -338.82122 -338.82122 -0.00069274005 -0.0006273018 -0.00069685299 -0.00075406535 -338.82122 0 Loop time of 25.7946 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 = -338.820314601 -338.821221644 -338.821221644 Force two-norm initial, final = 0.622131 1.60942e-06 Force max component initial, final = 0.402698 8.95411e-07 Final line search alpha, max atom move = 1 8.95411e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.621 | 23.621 | 23.621 | 0.0 | 91.57 Neigh | 0.5399 | 0.5399 | 0.5399 | 0.0 | 2.09 Comm | 0.53551 | 0.53551 | 0.53551 | 0.0 | 2.08 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 1.096 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692103 -338.7563 -338.7563 80.103009 -372.92502 200.57785 412.65619 -338.7563 0 692200 -338.75763 -338.75763 -2.3767105 -10.023896 6.2217798 -3.3280152 -338.75763 0 692300 -338.75765 -338.75765 0.47016166 1.2854231 0.033999321 0.091062573 -338.75765 0 692400 -338.75765 -338.75765 -0.048087603 -1.3453039 1.3691683 -0.1681272 -338.75765 0 692500 -338.75765 -338.75765 -0.0073124266 0.10067996 -0.29591068 0.17329345 -338.75765 0 692600 -338.75765 -338.75765 -0.0042078269 0.016305122 0.044934803 -0.073863405 -338.75765 0 692700 -338.75765 -338.75765 -0.01175087 -0.054309735 -0.041354479 0.060411603 -338.75765 0 692800 -338.75765 -338.75765 0.032318767 0.058543669 0.039659529 -0.0012468978 -338.75765 0 692900 -338.75765 -338.75765 -0.015394885 0.0006098937 -0.0046679219 -0.042126626 -338.75765 0 693000 -338.75765 -338.75765 -0.0061512359 0.016725443 -0.012683163 -0.022495988 -338.75765 0 693100 -338.75765 -338.75765 0.0038154667 0.0034358948 0.0064563771 0.0015541282 -338.75765 0 693200 -338.75765 -338.75765 -0.00011940531 -5.3001155e-05 -0.00024434359 -6.0871173e-05 -338.75765 0 693300 -338.75765 -338.75765 7.5667042e-09 -2.9803719e-07 3.9285016e-07 -7.2112856e-08 -338.75765 0 693400 -338.75765 -338.75765 1.725615e-08 -7.7032124e-09 5.4623609e-08 4.8480545e-09 -338.75765 0 693401 -338.75765 -338.75765 2.5697196e-09 1.3159887e-09 -3.366906e-09 9.7600761e-09 -338.75765 0 Loop time of 48.4721 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.756297635 -338.757648834 -338.757648834 Force two-norm initial, final = 0.717205 1.96172e-11 Force max component initial, final = 0.490108 1.15904e-11 Final line search alpha, max atom move = 1 1.15904e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.89 | 43.89 | 43.89 | 0.0 | 90.55 Neigh | 1.1562 | 1.1562 | 1.1562 | 0.0 | 2.39 Comm | 0.7309 | 0.7309 | 0.7309 | 0.0 | 1.51 Output | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.00 Modify | 0.0036843 | 0.0036843 | 0.0036843 | 0.0 | 0.01 Other | | 2.691 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 693401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693401 -338.68688 -338.68688 87.575038 -377.30741 187.01337 453.01915 -338.68688 0 693500 -338.68844 -338.68844 -0.5638648 0.39951254 10.196875 -12.287982 -338.68844 0 693600 -338.68844 -338.68844 0.93202917 2.029651 0.91943011 -0.15299357 -338.68844 0 693700 -338.68844 -338.68844 -0.3536361 -0.38810754 0.094613795 -0.76741456 -338.68844 0 693800 -338.68844 -338.68844 -0.053937102 -0.042138524 -0.048728958 -0.070943824 -338.68844 0 693900 -338.68844 -338.68844 0.040631108 0.067188781 0.10441874 -0.0497142 -338.68844 0 693960 -338.68844 -338.68844 0.050232485 0.067320505 0.047150322 0.036226627 -338.68844 0 Loop time of 20.8819 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 = -338.686875669 -338.688440185 -338.688440185 Force two-norm initial, final = 0.751649 0.000129353 Force max component initial, final = 0.538109 8.00044e-05 Final line search alpha, max atom move = 1 8.00044e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 90.53 Neigh | 0.46433 | 0.46433 | 0.46433 | 0.0 | 2.22 Comm | 0.54072 | 0.54072 | 0.54072 | 0.0 | 2.59 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.9699 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 693960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693960 -338.61864 -338.61864 87.919135 -354.44568 167.76696 450.43612 -338.61864 0 694000 -338.62007 -338.62007 2.9563744 1.3187855 0.40145306 7.1488848 -338.62007 0 694100 -338.62014 -338.62014 0.12166327 -0.88964603 1.3506587 -0.096022833 -338.62014 0 694200 -338.62014 -338.62014 0.6409366 -0.42274355 1.325304 1.0202494 -338.62014 0 694300 -338.62014 -338.62014 -0.10791433 -0.69655617 0.27463284 0.098180344 -338.62014 0 694400 -338.62014 -338.62014 0.061388288 0.023814455 0.047997713 0.1123527 -338.62014 0 694487 -338.62014 -338.62014 0.0065896678 0.017789205 0.0099758304 -0.0079960319 -338.62014 0 Loop time of 20.0396 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 = -338.618644089 -338.620141968 -338.620141968 Force two-norm initial, final = 0.7266 3.38171e-05 Force max component initial, final = 0.535117 2.11427e-05 Final line search alpha, max atom move = 1 2.11427e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 90.45 Neigh | 0.73763 | 0.73763 | 0.73763 | 0.0 | 3.68 Comm | 0.34524 | 0.34524 | 0.34524 | 0.0 | 1.72 Output | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.10 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.01 Other | | 0.8091 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694487 -338.55701 -338.55701 78.901184 -313.01622 141.76592 407.95386 -338.55701 0 694500 -338.55801 -338.55801 -106.17623 -118.26235 -50.013046 -150.25329 -338.55801 0 694600 -338.55822 -338.55822 4.6614615 8.4062975 -1.9983972 7.5764843 -338.55822 0 694700 -338.55823 -338.55823 0.92120565 0.98582731 -0.091448861 1.8692385 -338.55823 0 694800 -338.55823 -338.55823 0.20176878 0.25334871 0.98158705 -0.62962941 -338.55823 0 694900 -338.55823 -338.55823 -0.62595832 -0.46106288 0.028435891 -1.445248 -338.55823 0 695000 -338.55823 -338.55823 0.0192882 0.0025128988 0.0074410669 0.047910633 -338.55823 0 695100 -338.55823 -338.55823 0.045777838 0.043185618 0.041284124 0.052863773 -338.55823 0 695200 -338.55823 -338.55823 5.3770492e-06 0.00021903133 0.00018863677 -0.00039153695 -338.55823 0 695284 -338.55823 -338.55823 3.8380076e-07 -1.0268668e-10 4.2481035e-09 1.1472569e-06 -338.55823 0 Loop time of 29.6278 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.557013023 -338.558226141 -338.558226141 Force two-norm initial, final = 0.649452 4.86741e-09 Force max component initial, final = 0.484712 1.36296e-09 Final line search alpha, max atom move = 1 1.36296e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.982 | 26.982 | 26.982 | 0.0 | 91.07 Neigh | 0.63747 | 0.63747 | 0.63747 | 0.0 | 2.15 Comm | 0.69556 | 0.69556 | 0.69556 | 0.0 | 2.35 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.08 Other | | 1.29 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695284 -338.50615 -338.50615 66.104591 -252.18353 111.31936 339.17794 -338.50615 0 695300 -338.50684 -338.50684 9.9432308 1.8910778 13.708719 14.229896 -338.50684 0 695400 -338.50697 -338.50697 -2.8194301 -11.49816 9.1897722 -6.1499028 -338.50697 0 695500 -338.50697 -338.50697 0.98644102 0.092097675 1.5617733 1.3054521 -338.50697 0 695600 -338.50697 -338.50697 0.042246268 -0.079441284 -0.010949739 0.21712983 -338.50697 0 695700 -338.50697 -338.50697 -0.0055792884 -0.0089036453 -0.0030999511 -0.0047342689 -338.50697 0 695800 -338.50697 -338.50697 -5.7953276e-05 -0.00074472741 -0.0010862952 0.0016571627 -338.50697 0 695900 -338.50697 -338.50697 1.1060184e-05 5.9073127e-06 1.1733765e-05 1.5539475e-05 -338.50697 0 696000 -338.50697 -338.50697 -2.2705333e-08 -5.8693288e-08 -6.4482831e-08 5.506012e-08 -338.50697 0 696100 -338.50697 -338.50697 -4.1999742e-12 2.7721378e-08 1.6916995e-08 -4.4650973e-08 -338.50697 0 696176 -338.50697 -338.50697 -1.3218298e-08 -2.9760553e-08 -1.221319e-09 -8.6730214e-09 -338.50697 0 Loop time of 33.0158 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.506147833 -338.506974022 -338.506974022 Force two-norm initial, final = 0.532475 4.04068e-11 Force max component initial, final = 0.403044 3.53751e-11 Final line search alpha, max atom move = 1 3.53751e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.251 | 30.251 | 30.251 | 0.0 | 91.62 Neigh | 0.694 | 0.694 | 0.694 | 0.0 | 2.10 Comm | 0.54618 | 0.54618 | 0.54618 | 0.0 | 1.65 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.01 Other | | 1.522 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696176 -338.4691 -338.4691 49.034763 -181.19026 80.032881 248.26167 -338.4691 0 696200 -338.4695 -338.4695 -8.5695538 -21.154071 14.531554 -19.086144 -338.4695 0 696300 -338.46954 -338.46954 -0.51600508 -0.4093723 -0.55164672 -0.58699622 -338.46954 0 696400 -338.46954 -338.46954 -0.78111814 -0.94596699 -1.0374591 -0.35992832 -338.46954 0 696500 -338.46954 -338.46954 0.30633355 -0.20964268 0.02564165 1.1030017 -338.46954 0 696600 -338.46954 -338.46954 -0.001443494 -0.015805144 0.064715335 -0.053240673 -338.46954 0 696700 -338.46954 -338.46954 0.023957407 -0.079588581 0.047387643 0.10407316 -338.46954 0 696800 -338.46954 -338.46954 -0.00041200963 0.00051229944 -0.0048326711 0.0030843428 -338.46954 0 696900 -338.46954 -338.46954 -0.004481919 -0.0026683364 -0.0027440544 -0.0080333663 -338.46954 0 696924 -338.46954 -338.46954 -4.4070041e-06 -3.3650631e-05 2.8619768e-05 -8.1901488e-06 -338.46954 0 Loop time of 27.4956 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.469099518 -338.469540728 -338.469540728 Force two-norm initial, final = 0.38708 6.53127e-07 Force max component initial, final = 0.295039 1.6565e-07 Final line search alpha, max atom move = 1 1.6565e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.444 | 25.444 | 25.444 | 0.0 | 92.54 Neigh | 0.33181 | 0.33181 | 0.33181 | 0.0 | 1.21 Comm | 0.38377 | 0.38377 | 0.38377 | 0.0 | 1.40 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.14 Other | | 1.297 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696924 -338.44782 -338.44782 26.223155 -106.10754 43.702224 141.07478 -338.44782 0 697000 -338.44796 -338.44796 -6.4921755 -16.166272 4.5475477 -7.8578019 -338.44796 0 697100 -338.44797 -338.44797 -0.7179525 -0.96622943 0.44716351 -1.6347916 -338.44797 0 697200 -338.44797 -338.44797 -0.11269315 -0.6290851 -0.59992368 0.89092932 -338.44797 0 697300 -338.44797 -338.44797 0.0562199 -0.063453974 0.19876841 0.03334526 -338.44797 0 697400 -338.44797 -338.44797 0.011888434 0.0085152644 0.015263761 0.011886277 -338.44797 0 697500 -338.44797 -338.44797 -0.011113061 -0.015704944 -0.013932114 -0.0037021255 -338.44797 0 697600 -338.44797 -338.44797 -0.007855185 -0.0090109993 -0.0075736777 -0.0069808781 -338.44797 0 697700 -338.44797 -338.44797 0.0001188461 0.0012971802 0.0016386726 -0.0025793145 -338.44797 0 697800 -338.44797 -338.44797 2.5813733e-05 2.1760729e-05 -0.00015410591 0.00020978638 -338.44797 0 697885 -338.44797 -338.44797 2.3863644e-05 0.0001137712 3.0535924e-05 -7.2716191e-05 -338.44797 0 Loop time of 34.9925 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.447818436 -338.447967953 -338.447967953 Force two-norm initial, final = 0.221834 1.66104e-07 Force max component initial, final = 0.167669 1.35235e-07 Final line search alpha, max atom move = 1 1.35235e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.583 | 32.583 | 32.583 | 0.0 | 93.11 Neigh | 0.19717 | 0.19717 | 0.19717 | 0.0 | 0.56 Comm | 0.54385 | 0.54385 | 0.54385 | 0.0 | 1.55 Output | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.00 Modify | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.01 Other | | 1.665 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697885 -338.44337 -338.44337 4.4790024 -23.2885 8.0956521 28.629855 -338.44337 0 697900 -338.44338 -338.44338 6.5784226 6.9609631 9.2760168 3.498288 -338.44338 0 698000 -338.44338 -338.44338 -0.7120265 -0.80987292 -1.6921159 0.36590933 -338.44338 0 698100 -338.44338 -338.44338 -0.1122646 -0.13884188 -0.4974565 0.29950456 -338.44338 0 698200 -338.44338 -338.44338 -0.027604058 -0.020142256 -0.07611193 0.013442011 -338.44338 0 698300 -338.44338 -338.44338 -0.022744213 -0.045125106 -0.013812637 -0.0092948961 -338.44338 0 698356 -338.44338 -338.44338 -0.0030670927 0.0010593921 -0.0040863158 -0.0061743544 -338.44338 0 Loop time of 17.129 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.443371923 -338.443384852 -338.443384852 Force two-norm initial, final = 0.0473301 1.6751e-05 Force max component initial, final = 0.0340284 7.33854e-06 Final line search alpha, max atom move = 1 7.33854e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.962 | 15.962 | 15.962 | 0.0 | 93.19 Neigh | 0.052102 | 0.052102 | 0.052102 | 0.0 | 0.30 Comm | 0.51348 | 0.51348 | 0.51348 | 0.0 | 3.00 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.5995 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698356 -338.45595 -338.45595 -16.518994 59.160312 -26.484421 -82.232871 -338.45595 0 698400 -338.456 -338.456 5.2933346 5.9451466 1.2990349 8.6358223 -338.456 0 698500 -338.45601 -338.45601 1.6394217 1.7276878 2.4409787 0.74959863 -338.45601 0 698600 -338.45601 -338.45601 -0.32426615 -0.074663877 -0.44569145 -0.45244313 -338.45601 0 698700 -338.45601 -338.45601 -0.014458166 -0.053804119 0.20998506 -0.19955544 -338.45601 0 698800 -338.45601 -338.45601 0.052506195 0.022685221 0.087453912 0.047379452 -338.45601 0 698900 -338.45601 -338.45601 0.016293764 0.00043618647 0.033962985 0.014482121 -338.45601 0 699000 -338.45601 -338.45601 0.00094007552 0.0022403868 -0.00049843681 0.0010782765 -338.45601 0 699100 -338.45601 -338.45601 1.29184e-05 -0.00011406371 0.00013730056 1.5518351e-05 -338.45601 0 699200 -338.45601 -338.45601 1.5739062e-07 1.9182178e-07 1.0693586e-07 1.7341423e-07 -338.45601 0 699300 -338.45601 -338.45601 1.7376509e-08 1.0027341e-08 1.0185845e-08 3.1916339e-08 -338.45601 0 699301 -338.45601 -338.45601 -1.4244503e-08 -4.2623095e-08 -5.1944073e-09 5.0839923e-09 -338.45601 0 Loop time of 34.5477 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.455951802 -338.45600694 -338.45600694 Force two-norm initial, final = 0.128107 5.47985e-11 Force max component initial, final = 0.0977397 5.0657e-11 Final line search alpha, max atom move = 1 5.0657e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.089 | 32.089 | 32.089 | 0.0 | 92.88 Neigh | 0.29389 | 0.29389 | 0.29389 | 0.0 | 0.85 Comm | 0.6548 | 0.6548 | 0.6548 | 0.0 | 1.90 Output | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.00 Modify | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.01 Other | | 1.507 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 699301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699301 -338.48491 -338.48491 -37.655121 137.55165 -60.032934 -190.48408 -338.48491 0 699400 -338.48518 -338.48518 5.3761684 0.95627845 4.8151588 10.357068 -338.48518 0 699500 -338.48518 -338.48518 -0.98354343 -1.7413552 -1.8335839 0.62430883 -338.48518 0 699600 -338.48518 -338.48518 0.1379051 0.27658211 -0.05605138 0.19318456 -338.48518 0 699700 -338.48518 -338.48518 -0.054615787 -0.051136664 -0.049502849 -0.063207849 -338.48518 0 699800 -338.48518 -338.48518 -0.0031497959 -0.0032207615 -0.003815558 -0.002413068 -338.48518 0 699900 -338.48518 -338.48518 0.0016697054 -0.001126227 0.0033777679 0.0027575755 -338.48518 0 700000 -338.48518 -338.48518 -3.0192312e-05 -9.294632e-05 -3.4535175e-05 3.690456e-05 -338.48518 0 700052 -338.48518 -338.48518 4.5684411e-06 -7.9166065e-05 8.8103137e-05 4.7682505e-06 -338.48518 0 Loop time of 27.5661 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.484914986 -338.485182152 -338.485182152 Force two-norm initial, final = 0.295717 1.43277e-07 Force max component initial, final = 0.226398 1.04714e-07 Final line search alpha, max atom move = 1 1.04714e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.556 | 25.556 | 25.556 | 0.0 | 92.71 Neigh | 0.36676 | 0.36676 | 0.36676 | 0.0 | 1.33 Comm | 0.48714 | 0.48714 | 0.48714 | 0.0 | 1.77 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 1.154 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 700052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700052 -338.52878 -338.52878 -54.775629 212.125 -91.78288 -284.66901 -338.52878 0 700100 -338.52935 -338.52935 -6.1287386 -12.453946 -2.3449213 -3.587348 -338.52935 0 700200 -338.52938 -338.52938 -0.35964962 -1.041074 0.37437278 -0.41224763 -338.52938 0 700300 -338.52938 -338.52938 0.45865477 -0.2041864 0.73878144 0.84136928 -338.52938 0 700400 -338.52938 -338.52938 0.25502472 0.30571945 0.15990063 0.29945408 -338.52938 0 700500 -338.52938 -338.52938 0.12702325 0.17562517 0.15831166 0.047132911 -338.52938 0 700600 -338.52938 -338.52938 0.053349916 0.046909282 -0.002526793 0.11566726 -338.52938 0 700700 -338.52938 -338.52938 -0.0063194646 0.02363666 -0.038449273 -0.0041457806 -338.52938 0 700800 -338.52938 -338.52938 -0.01049256 0.026163739 -0.028869955 -0.028771464 -338.52938 0 700900 -338.52938 -338.52938 -0.0077125158 -0.017941386 0.014716664 -0.019912825 -338.52938 0 701000 -338.52938 -338.52938 -1.9021574e-05 -0.00033877929 -7.5832022e-05 0.00035754659 -338.52938 0 701100 -338.52938 -338.52938 -1.9643443e-05 -0.00018336171 3.9471019e-05 8.4960359e-05 -338.52938 0 701200 -338.52938 -338.52938 -2.6327126e-08 -9.4513492e-08 -1.4438256e-08 2.997037e-08 -338.52938 0 701300 -338.52938 -338.52938 3.1796893e-09 1.6088717e-09 4.4088748e-09 3.5213214e-09 -338.52938 0 701350 -338.52938 -338.52938 6.3684118e-10 -1.0681195e-09 -5.3457717e-10 3.5132202e-09 -338.52938 0 Loop time of 47.478 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.528781344 -338.529382738 -338.529382738 Force two-norm initial, final = 0.44684 4.79329e-12 Force max component initial, final = 0.33832 4.17568e-12 Final line search alpha, max atom move = 1 4.17568e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.063 | 44.063 | 44.063 | 0.0 | 92.81 Neigh | 0.36884 | 0.36884 | 0.36884 | 0.0 | 0.78 Comm | 0.81746 | 0.81746 | 0.81746 | 0.0 | 1.72 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.0035787 | 0.0035787 | 0.0035787 | 0.0 | 0.01 Other | | 2.224 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701350 -338.58507 -338.58507 -70.699796 273.46815 -122.07193 -363.4956 -338.58507 0 701400 -338.586 -338.586 -3.9474743 17.241062 -15.273449 -13.810036 -338.586 0 701500 -338.58605 -338.58605 -0.30444287 2.1782242 -1.971454 -1.1200989 -338.58605 0 701600 -338.58605 -338.58605 -0.93843636 -0.67669238 -1.9363068 -0.20230994 -338.58605 0 701700 -338.58606 -338.58606 0.44403668 0.91318769 0.89036935 -0.47144699 -338.58606 0 701800 -338.58606 -338.58606 -0.34088845 -0.24047707 -0.35786331 -0.42432497 -338.58606 0 701900 -338.58606 -338.58606 -0.065562787 0.1072263 -0.035732533 -0.26818213 -338.58606 0 702000 -338.58606 -338.58606 -0.00061768474 0.0026252554 -0.00060071837 -0.0038775913 -338.58606 0 702100 -338.58606 -338.58606 1.2840404e-07 6.8679094e-07 -5.3038413e-07 2.2880531e-07 -338.58606 0 702200 -338.58606 -338.58606 1.0746985e-08 2.2167125e-09 2.2538943e-08 7.4852982e-09 -338.58606 0 702272 -338.58606 -338.58606 -1.1266017e-08 -5.8874816e-09 -1.7446639e-08 -1.046393e-08 -338.58606 0 Loop time of 34.3486 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 = -338.585066457 -338.586055341 -338.586055341 Force two-norm initial, final = 0.573628 2.58574e-11 Force max component initial, final = 0.431965 2.07332e-11 Final line search alpha, max atom move = 1 2.07332e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.265 | 31.265 | 31.265 | 0.0 | 91.02 Neigh | 0.82571 | 0.82571 | 0.82571 | 0.0 | 2.40 Comm | 0.58129 | 0.58129 | 0.58129 | 0.0 | 1.69 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.01 Other | | 1.673 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 702272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702272 -338.65021 -338.65021 -81.467732 321.72039 -148.82351 -417.30008 -338.65021 0 702300 -338.65142 -338.65142 -6.8132363 -0.94594808 -0.25847562 -19.235285 -338.65142 0 702400 -338.65153 -338.65153 -4.1541021 -14.650679 -2.6996964 4.8880692 -338.65153 0 702500 -338.65154 -338.65154 -0.38254739 0.17635585 -2.0677681 0.74377004 -338.65154 0 702600 -338.65154 -338.65154 0.7595786 0.75838084 0.02112346 1.4992315 -338.65154 0 702700 -338.65154 -338.65154 0.015790109 -0.59755295 0.28408398 0.36083929 -338.65154 0 702800 -338.65154 -338.65154 0.1012525 0.066360409 0.13318544 0.10421164 -338.65154 0 702900 -338.65154 -338.65154 0.010872913 0.018025134 0.054453 -0.039859395 -338.65154 0 703000 -338.65154 -338.65154 -0.066634307 -0.096884717 -0.084726297 -0.018291909 -338.65154 0 703011 -338.65154 -338.65154 -0.033070255 -0.026445612 0.0025868209 -0.075351975 -338.65154 0 Loop time of 27.7712 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.650214851 -338.651543373 -338.651543373 Force two-norm initial, final = 0.666447 0.000121096 Force max component initial, final = 0.495848 8.95464e-05 Final line search alpha, max atom move = 1 8.95464e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.172 | 25.172 | 25.172 | 0.0 | 90.64 Neigh | 0.7915 | 0.7915 | 0.7915 | 0.0 | 2.85 Comm | 0.50926 | 0.50926 | 0.50926 | 0.0 | 1.83 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.01 Other | | 1.296 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703011 -338.71947 -338.71947 -84.927761 354.74101 -171.22322 -438.30108 -338.71947 0 703100 -338.72098 -338.72098 1.4841409 2.0014338 0.45280355 1.9981854 -338.72098 0 703200 -338.72099 -338.72099 0.84601844 -0.096887335 -0.3221323 2.957075 -338.72099 0 703300 -338.72099 -338.72099 -0.09148904 -0.098071882 0.13111733 -0.30751257 -338.72099 0 703400 -338.72099 -338.72099 0.088078618 0.069534188 0.07362694 0.12107473 -338.72099 0 703500 -338.72099 -338.72099 0.0015832054 0.00041204434 0.0018016431 0.0025359288 -338.72099 0 703528 -338.72099 -338.72099 -0.0011302297 0.0012189271 0.00021749828 -0.0048271146 -338.72099 0 Loop time of 19.2994 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.719474226 -338.72098688 -338.72098688 Force two-norm initial, final = 0.716594 6.12357e-06 Force max component initial, final = 0.520735 5.73568e-06 Final line search alpha, max atom move = 1 5.73568e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 90.38 Neigh | 0.47142 | 0.47142 | 0.47142 | 0.0 | 2.44 Comm | 0.47475 | 0.47475 | 0.47475 | 0.0 | 2.46 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.042177 | 0.042177 | 0.042177 | 0.0 | 0.22 Other | | 0.868 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 703528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703528 -338.78692 -338.78692 -81.876544 364.97912 -187.71029 -422.89847 -338.78692 0 703600 -338.78833 -338.78833 -6.9359491 -10.550542 -22.323696 12.066391 -338.78833 0 703700 -338.78836 -338.78836 0.055681042 3.2780759 2.3346332 -5.445666 -338.78836 0 703800 -338.78837 -338.78837 0.91984946 1.4330848 -0.67755135 2.0040149 -338.78837 0 703900 -338.78837 -338.78837 0.04236919 0.32096183 -0.020138339 -0.17371592 -338.78837 0 704000 -338.78837 -338.78837 0.024353619 0.11119762 -0.12849619 0.090359428 -338.78837 0 704100 -338.78837 -338.78837 -0.0015764837 0.0098970589 0.11063945 -0.12526596 -338.78837 0 704200 -338.78837 -338.78837 -0.026129361 -0.06845485 -0.04575308 0.035819846 -338.78837 0 704300 -338.78837 -338.78837 -0.0011871684 -0.001196154 -0.0009516047 -0.0014137463 -338.78837 0 704400 -338.78837 -338.78837 6.6501438e-05 -0.00098545884 0.0025541672 -0.001369204 -338.78837 0 704429 -338.78837 -338.78837 3.9378024e-06 1.2332831e-05 1.6020206e-05 -1.653963e-05 -338.78837 0 Loop time of 33.6473 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.786919189 -338.78836703 -338.78836703 Force two-norm initial, final = 0.715551 1.1859e-07 Force max component initial, final = 0.502362 2.48434e-08 Final line search alpha, max atom move = 1 2.48434e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.851 | 30.851 | 30.851 | 0.0 | 91.69 Neigh | 0.72592 | 0.72592 | 0.72592 | 0.0 | 2.16 Comm | 0.62375 | 0.62375 | 0.62375 | 0.0 | 1.85 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.002588 | 0.002588 | 0.002588 | 0.0 | 0.01 Other | | 1.443 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 704429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704429 -338.8456 -338.8456 -70.759694 349.96172 -196.26334 -365.97746 -338.8456 0 704500 -338.8467 -338.8467 -2.5960841 -19.274349 5.0271114 6.4589856 -338.8467 0 704600 -338.84673 -338.84673 -0.21356076 -0.084591451 -0.42086754 -0.13522329 -338.84673 0 704700 -338.84673 -338.84673 -0.31899933 0.0029587459 -0.38043656 -0.57952016 -338.84673 0 704800 -338.84673 -338.84673 0.72677113 0.4066834 0.59234504 1.181285 -338.84673 0 704900 -338.84673 -338.84673 0.028801868 -0.10548766 -0.025644591 0.21753786 -338.84673 0 705000 -338.84673 -338.84673 0.019222911 0.034578199 -0.01119189 0.034282424 -338.84673 0 705100 -338.84673 -338.84673 0.02897181 0.031345638 0.028924014 0.026645777 -338.84673 0 705200 -338.84673 -338.84673 1.2781033e-06 0.00012107086 7.519422e-05 -0.00019243077 -338.84673 0 705300 -338.84673 -338.84673 -8.9053213e-08 -9.8264789e-08 -1.1161239e-07 -5.7282455e-08 -338.84673 0 705368 -338.84673 -338.84673 1.6786673e-08 2.5679871e-08 1.6495639e-08 8.184509e-09 -338.84673 0 Loop time of 34.9575 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 = -338.845600701 -338.846728647 -338.846728647 Force two-norm initial, final = 0.657792 3.7834e-11 Force max component initial, final = 0.434692 3.04875e-11 Final line search alpha, max atom move = 1 3.04875e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.722 | 31.722 | 31.722 | 0.0 | 90.75 Neigh | 0.79976 | 0.79976 | 0.79976 | 0.0 | 2.29 Comm | 0.77879 | 0.77879 | 0.77879 | 0.0 | 2.23 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.002692 | 0.002692 | 0.002692 | 0.0 | 0.01 Other | | 1.653 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 705368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705368 -338.88822 -338.88822 -48.714697 310.83608 -195.23792 -261.74225 -338.88822 0 705400 -338.8888 -338.8888 -1.9746252 -0.044517404 -0.4351646 -5.4441935 -338.8888 0 705500 -338.88885 -338.88885 -1.1645155 -0.94890382 0.59083396 -3.1354767 -338.88885 0 705600 -338.88885 -338.88885 0.045553492 1.0441297 -0.99039964 0.08293046 -338.88885 0 705700 -338.88885 -338.88885 -0.18026018 -0.14486632 0.13277101 -0.52868525 -338.88885 0 705800 -338.88885 -338.88885 -0.081679329 0.098395231 -0.34994315 0.0065099322 -338.88885 0 705900 -338.88885 -338.88885 0.041442506 0.24261896 -0.010362783 -0.10792866 -338.88885 0 705914 -338.88885 -338.88885 -0.029871356 0.0028956683 -0.060594166 -0.031915569 -338.88885 0 Loop time of 20.5177 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888217469 -338.888850935 -338.888850935 Force two-norm initial, final = 0.543628 9.61445e-05 Force max component initial, final = 0.369158 7.1974e-05 Final line search alpha, max atom move = 1 7.1974e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 89.75 Neigh | 0.66443 | 0.66443 | 0.66443 | 0.0 | 3.24 Comm | 0.45578 | 0.45578 | 0.45578 | 0.0 | 2.22 Output | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.08 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.01 Other | | 0.964 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705914 -338.90796 -338.90796 -22.363925 244.03112 -188.01629 -123.1066 -338.90796 0 706000 -338.90815 -338.90815 -1.3538853 2.4087635 -2.9834134 -3.4870059 -338.90815 0 706100 -338.90816 -338.90816 0.18371204 -0.16783916 0.57158936 0.14738592 -338.90816 0 706200 -338.90816 -338.90816 0.027879724 -0.13880415 -0.28174208 0.50418539 -338.90816 0 706300 -338.90816 -338.90816 -0.25243655 -0.27937936 -0.66486335 0.18693307 -338.90816 0 706400 -338.90816 -338.90816 -0.031714304 -0.071959865 -0.01788219 -0.0053008559 -338.90816 0 706500 -338.90816 -338.90816 -0.030230798 -0.042943988 -0.0042119429 -0.043536464 -338.90816 0 706600 -338.90816 -338.90816 -0.0026417404 0.0042123827 -0.017359626 0.0052220223 -338.90816 0 706700 -338.90816 -338.90816 -7.1998293e-05 0.00010176743 -0.00029654498 -2.1217322e-05 -338.90816 0 706765 -338.90816 -338.90816 2.116746e-07 -7.405295e-06 7.2128903e-06 8.2742855e-07 -338.90816 0 Loop time of 31.2522 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90795691 -338.908156262 -338.908156262 Force two-norm initial, final = 0.396675 1.27896e-08 Force max component initial, final = 0.289798 8.79142e-09 Final line search alpha, max atom move = 1 8.79142e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.986 | 28.986 | 28.986 | 0.0 | 92.75 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 0.77 Comm | 0.57472 | 0.57472 | 0.57472 | 0.0 | 1.84 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.018715 | 0.018715 | 0.018715 | 0.0 | 0.06 Other | | 1.431 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 706765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706765 -338.89985 -338.89985 10.952985 155.49847 -172.22613 49.586615 -338.89985 0 706800 -338.89992 -338.89992 11.2508 13.659065 8.5375768 11.555757 -338.89992 0 706900 -338.89992 -338.89992 0.89939389 0.85211449 1.2638048 0.58226238 -338.89992 0 707000 -338.89992 -338.89992 -0.79138603 -1.096315 -0.53171347 -0.74612956 -338.89992 0 707100 -338.89992 -338.89992 0.12873045 0.12228336 0.23396791 0.029940079 -338.89992 0 707200 -338.89992 -338.89992 0.09102266 0.073832853 0.11032486 0.088910264 -338.89992 0 707275 -338.89992 -338.89992 0.0059924167 0.0055512135 0.0064154599 0.0060105766 -338.89992 0 Loop time of 18.7963 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.899850237 -338.899920166 -338.899920166 Force two-norm initial, final = 0.282915 1.5885e-05 Force max component initial, final = 0.204516 7.61968e-06 Final line search alpha, max atom move = 1 7.61968e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.23 | 17.23 | 17.23 | 0.0 | 91.67 Neigh | 0.17283 | 0.17283 | 0.17283 | 0.0 | 0.92 Comm | 0.3005 | 0.3005 | 0.3005 | 0.0 | 1.60 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 1.092 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 707275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707275 -338.86186 -338.86186 47.84007 51.695814 -146.73063 238.55503 -338.86186 0 707300 -338.86228 -338.86228 -10.815963 2.4293985 -21.695208 -13.182078 -338.86228 0 707400 -338.86232 -338.86232 -0.061718725 -1.0557161 0.55067784 0.31988204 -338.86232 0 707500 -338.86232 -338.86232 -1.2036476 -2.1082288 0.18942679 -1.6921409 -338.86232 0 707600 -338.86232 -338.86232 0.10183457 0.17773831 0.036980814 0.090784581 -338.86232 0 707700 -338.86232 -338.86232 -0.085488649 -0.22185342 0.16245773 -0.19707026 -338.86232 0 707800 -338.86232 -338.86232 -0.0010078928 -0.0058323925 -0.0050253309 0.0078340451 -338.86232 0 707893 -338.86232 -338.86232 -0.0012318652 0.00050910689 0.0063194813 -0.010524184 -338.86232 0 Loop time of 22.8439 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.861864161 -338.862322519 -338.862322519 Force two-norm initial, final = 0.349053 1.48833e-05 Force max component initial, final = 0.283285 1.24965e-05 Final line search alpha, max atom move = 1 1.24965e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.185 | 21.185 | 21.185 | 0.0 | 92.74 Neigh | 0.35017 | 0.35017 | 0.35017 | 0.0 | 1.53 Comm | 0.29761 | 0.29761 | 0.29761 | 0.0 | 1.30 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.01 Other | | 1.009 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707893 -338.79561 -338.79561 80.771456 -56.212416 -119.06237 417.58916 -338.79561 0 707900 -338.79648 -338.79648 61.6602 19.975416 22.710547 142.29464 -338.79648 0 708000 -338.79693 -338.79693 12.29894 7.6843462 26.552209 2.6602639 -338.79693 0 708100 -338.79694 -338.79694 0.6260609 -0.026852598 1.7877986 0.1172367 -338.79694 0 708200 -338.79694 -338.79694 -0.951916 0.022913995 -1.4503701 -1.4282919 -338.79694 0 708300 -338.79694 -338.79694 -0.013676287 0.065323768 0.075130372 -0.181483 -338.79694 0 708400 -338.79694 -338.79694 0.18348243 0.058774761 0.24154085 0.25013169 -338.79694 0 708500 -338.79694 -338.79694 0.020190945 0.021235658 0.0048384615 0.034498716 -338.79694 0 708600 -338.79694 -338.79694 0.00098373003 0.0010041403 0.00096582609 0.00098122367 -338.79694 0 708605 -338.79694 -338.79694 -0.00025745791 -0.00024064838 -0.0002440071 -0.00028771826 -338.79694 0 Loop time of 27.0097 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.795611087 -338.796939428 -338.796939428 Force two-norm initial, final = 0.54112 3.39247e-06 Force max component initial, final = 0.495923 7.07171e-07 Final line search alpha, max atom move = 1 7.07171e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.079 | 24.079 | 24.079 | 0.0 | 89.15 Neigh | 0.96231 | 0.96231 | 0.96231 | 0.0 | 3.56 Comm | 0.56091 | 0.56091 | 0.56091 | 0.0 | 2.08 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 1.405 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 708605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708605 -338.70585 -338.70585 112.46304 -151.67249 -89.835405 578.89701 -338.70585 0 708700 -338.70829 -338.70829 -4.6036765 -11.871171 2.9677063 -4.9075645 -338.70829 0 708800 -338.70831 -338.70831 0.34006303 -1.2645271 0.91245567 1.3722605 -338.70831 0 708900 -338.70831 -338.70831 1.6997023 1.4104553 0.80634961 2.8823019 -338.70831 0 709000 -338.70831 -338.70831 0.81792176 0.97772829 0.84411585 0.63192113 -338.70831 0 709100 -338.70831 -338.70831 -0.012654575 -0.22865887 -0.020420885 0.21111603 -338.70831 0 709200 -338.70831 -338.70831 -0.20359383 -0.22682287 -0.074975384 -0.30898323 -338.70831 0 709300 -338.70831 -338.70831 -0.055409194 -0.072877078 -0.17619341 0.082842905 -338.70831 0 709400 -338.70831 -338.70831 -0.018399163 -0.040224693 -0.010284796 -0.0046880013 -338.70831 0 709500 -338.70831 -338.70831 -4.1747866e-05 -2.5555721e-05 -7.4315106e-05 -2.5372771e-05 -338.70831 0 709583 -338.70831 -338.70831 -3.7615695e-06 -1.7920499e-06 -4.6859722e-06 -4.8066866e-06 -338.70831 0 Loop time of 36.6409 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.705853719 -338.708308391 -338.708308391 Force two-norm initial, final = 0.74729 8.75194e-09 Force max component initial, final = 0.687569 5.70794e-09 Final line search alpha, max atom move = 1 5.70794e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.608 | 33.608 | 33.608 | 0.0 | 91.72 Neigh | 0.88382 | 0.88382 | 0.88382 | 0.0 | 2.41 Comm | 0.71672 | 0.71672 | 0.71672 | 0.0 | 1.96 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.023164 | 0.023164 | 0.023164 | 0.0 | 0.06 Other | | 1.409 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709583 -338.59954 -338.59954 134.74303 -231.4082 -63.092503 698.7298 -338.59954 0 709600 -338.6025 -338.6025 9.4705675 -2.1528262 11.71933 18.845199 -338.6025 0 709700 -338.603 -338.603 2.2450392 3.0877832 2.3508014 1.2965329 -338.603 0 709800 -338.60301 -338.60301 -1.5262927 -2.9087224 -1.2812639 -0.38889174 -338.60301 0 709900 -338.60301 -338.60301 -0.23915574 -0.93718833 -0.15136091 0.37108204 -338.60301 0 710000 -338.60301 -338.60301 0.018426845 0.19371058 -0.051548063 -0.086881986 -338.60301 0 710100 -338.60301 -338.60301 -0.02198382 -0.029942255 -0.0023794871 -0.033629718 -338.60301 0 710200 -338.60301 -338.60301 -0.033876852 -0.027629141 -0.029087482 -0.044913933 -338.60301 0 710300 -338.60301 -338.60301 9.9956604e-05 0.00014580704 3.7662263e-05 0.00011640051 -338.60301 0 710400 -338.60301 -338.60301 8.2071899e-07 3.3079479e-07 1.4052655e-06 7.260967e-07 -338.60301 0 710416 -338.60301 -338.60301 6.0245741e-07 6.9057948e-07 4.6484364e-07 6.5194911e-07 -338.60301 0 Loop time of 31.2036 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.599537575 -338.603006017 -338.603006017 Force two-norm initial, final = 0.911151 1.26234e-09 Force max component initial, final = 0.830033 8.20712e-10 Final line search alpha, max atom move = 1 8.20712e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.419 | 28.419 | 28.419 | 0.0 | 91.08 Neigh | 0.80903 | 0.80903 | 0.80903 | 0.0 | 2.59 Comm | 0.43747 | 0.43747 | 0.43747 | 0.0 | 1.40 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.01 Other | | 1.535 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 710416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710416 -338.48429 -338.48429 149.32787 -288.04891 -37.396454 773.42898 -338.48429 0 710500 -338.48837 -338.48837 -0.058191494 21.799074 -16.286493 -5.6871555 -338.48837 0 710600 -338.4884 -338.4884 1.2152683 0.14377969 2.3072649 1.1947604 -338.4884 0 710700 -338.4884 -338.4884 -1.2345898 -1.8165796 -0.006746621 -1.8804432 -338.4884 0 710800 -338.4884 -338.4884 -0.18615209 -0.33755133 -0.59366444 0.37275949 -338.4884 0 710900 -338.4884 -338.4884 -0.048972207 -0.053331492 -0.14780656 0.054221429 -338.4884 0 711000 -338.4884 -338.4884 -0.011445864 -0.11640248 0.21506693 -0.13300205 -338.4884 0 711100 -338.4884 -338.4884 -0.0015695407 -0.0033477513 0.0015367598 -0.0028976305 -338.4884 0 711200 -338.4884 -338.4884 5.3205312e-07 2.3087884e-05 -2.2745734e-05 1.25401e-06 -338.4884 0 711247 -338.4884 -338.4884 -8.2635207e-07 -6.7835209e-07 -5.9985057e-07 -1.2008535e-06 -338.4884 0 Loop time of 31.0302 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.484289674 -338.488399641 -338.488399641 Force two-norm initial, final = 1.01772 1.92828e-09 Force max component initial, final = 0.918955 1.4265e-09 Final line search alpha, max atom move = 1 1.4265e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.224 | 28.224 | 28.224 | 0.0 | 90.96 Neigh | 0.68318 | 0.68318 | 0.68318 | 0.0 | 2.20 Comm | 0.60763 | 0.60763 | 0.60763 | 0.0 | 1.96 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.01 Other | | 1.512 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 711247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711247 -338.36737 -338.36737 153.58993 -321.08229 -19.349185 801.20126 -338.36737 0 711300 -338.37149 -338.37149 -22.735524 35.142901 -84.024699 -19.324775 -338.37149 0 711400 -338.37164 -338.37164 -0.21106587 0.46939763 -3.0084284 1.9058331 -338.37164 0 711500 -338.37164 -338.37164 -1.2202803 -1.5840994 1.3210962 -3.3978376 -338.37164 0 711600 -338.37164 -338.37164 0.0057420729 -0.17082354 0.13489277 0.053156991 -338.37164 0 711700 -338.37164 -338.37164 0.021609556 0.021033035 0.0265391 0.017256531 -338.37164 0 711800 -338.37164 -338.37164 0.023749351 0.036338403 0.0075275003 0.027382149 -338.37164 0 711859 -338.37164 -338.37164 -0.017038568 -0.025463859 -0.018812699 -0.0068391473 -338.37164 0 Loop time of 22.9589 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.367370044 -338.371642821 -338.371642821 Force two-norm initial, final = 1.0623 5.2467e-05 Force max component initial, final = 0.95217 3.02778e-05 Final line search alpha, max atom move = 1 3.02778e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.738 | 20.738 | 20.738 | 0.0 | 90.33 Neigh | 0.69359 | 0.69359 | 0.69359 | 0.0 | 3.02 Comm | 0.56675 | 0.56675 | 0.56675 | 0.0 | 2.47 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.01 Other | | 0.9581 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711859 -338.32712 -338.32712 55.381608 -7.6180683 -123.06738 296.83027 -338.32712 0 711900 -338.32768 -338.32768 1.303375 -25.156762 8.4895993 20.577287 -338.32768 0 712000 -338.32771 -338.32771 -0.21224772 -0.60462484 -0.078940999 0.046822673 -338.32771 0 712100 -338.32771 -338.32771 0.29483022 0.44797584 0.11195329 0.32456154 -338.32771 0 712177 -338.32771 -338.32771 0.074203134 0.060170037 0.091260844 0.071178522 -338.32771 0 Loop time of 12.1055 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.327123033 -338.327711629 -338.327711629 Force two-norm initial, final = 0.395303 0.000180598 Force max component initial, final = 0.352847 0.000108502 Final line search alpha, max atom move = 1 0.000108502 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.804 | 10.804 | 10.804 | 0.0 | 89.25 Neigh | 0.51454 | 0.51454 | 0.51454 | 0.0 | 4.25 Comm | 0.25753 | 0.25753 | 0.25753 | 0.0 | 2.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.01 Other | | 0.5286 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 712177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712177 -338.20681 -338.20681 156.26153 -324.05895 -23.28813 816.13168 -338.20681 0 712200 -338.21068 -338.21068 -26.489351 -38.651428 -57.481845 16.665219 -338.21068 0 712300 -338.21106 -338.21106 -1.7490105 -0.91545179 -3.0200171 -1.3115627 -338.21106 0 712400 -338.21107 -338.21107 0.71778623 1.0616967 0.15398466 0.93767734 -338.21107 0 712500 -338.21107 -338.21107 0.4932312 0.71510167 0.27243579 0.49215616 -338.21107 0 712600 -338.21107 -338.21107 0.13438094 0.32419799 0.11521153 -0.036266705 -338.21107 0 712700 -338.21107 -338.21107 0.03091556 0.020379646 0.038691129 0.033675904 -338.21107 0 712800 -338.21107 -338.21107 0.027878563 0.020801686 0.009774157 0.053059846 -338.21107 0 712900 -338.21107 -338.21107 -6.1522211e-06 -0.00086121077 0.00070189061 0.0001408635 -338.21107 0 713000 -338.21107 -338.21107 1.316843e-07 1.097913e-07 1.1593579e-07 1.6932583e-07 -338.21107 0 713100 -338.21107 -338.21107 -7.7083893e-09 4.116341e-08 -5.2048701e-08 -1.2239876e-08 -338.21107 0 713200 -338.21107 -338.21107 -4.2446292e-09 -9.2198305e-09 -5.0302444e-09 1.5161873e-09 -338.21107 0 713206 -338.21107 -338.21107 -6.497914e-09 -7.6111955e-09 -6.9927601e-09 -4.8897864e-09 -338.21107 0 Loop time of 38.1398 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.206810834 -338.211073332 -338.211073332 Force two-norm initial, final = 1.0803 1.46424e-11 Force max component initial, final = 0.970236 9.05302e-12 Final line search alpha, max atom move = 1 9.05302e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.131 | 35.131 | 35.131 | 0.0 | 92.11 Neigh | 0.82007 | 0.82007 | 0.82007 | 0.0 | 2.15 Comm | 0.66573 | 0.66573 | 0.66573 | 0.0 | 1.75 Output | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.00 Modify | 0.023275 | 0.023275 | 0.023275 | 0.0 | 0.06 Other | | 1.499 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 713206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713206 -338.10128 -338.10128 142.53838 -310.67075 -13.180087 751.46596 -338.10128 0 713300 -338.1048 -338.1048 -11.867233 -14.807381 -10.229499 -10.564818 -338.1048 0 713400 -338.10481 -338.10481 1.5310409 2.8647883 0.36705343 1.3612809 -338.10481 0 713500 -338.10481 -338.10481 0.60742323 -0.10082915 1.1728396 0.7502593 -338.10481 0 713600 -338.10481 -338.10481 -0.1319228 -0.12248936 -0.22512399 -0.048155042 -338.10481 0 713700 -338.10481 -338.10481 0.13478684 0.15857808 0.28340673 -0.037624295 -338.10481 0 713800 -338.10481 -338.10481 0.052801843 0.024798475 -0.025099837 0.15870689 -338.10481 0 713900 -338.10481 -338.10481 0.037429196 -0.0047790542 0.010008217 0.10705843 -338.10481 0 713915 -338.10481 -338.10481 -0.021140886 -0.010925567 -0.025146544 -0.027350547 -338.10481 0 Loop time of 26.3248 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.101278609 -338.104813375 -338.104813375 Force two-norm initial, final = 0.999463 5.92643e-05 Force max component initial, final = 0.893587 3.25183e-05 Final line search alpha, max atom move = 1 3.25183e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.209 | 24.209 | 24.209 | 0.0 | 91.96 Neigh | 0.47964 | 0.47964 | 0.47964 | 0.0 | 1.82 Comm | 0.50127 | 0.50127 | 0.50127 | 0.0 | 1.90 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.08 Modify | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.08 Other | | 1.092 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713915 -338.00999 -338.00999 123.23754 -278.56016 -6.6471243 654.91991 -338.00999 0 714000 -338.01263 -338.01263 -8.5512452 -10.276209 -7.0472539 -8.3302723 -338.01263 0 714100 -338.01265 -338.01265 -0.66559073 1.6616754 -2.5857542 -1.0726934 -338.01265 0 714200 -338.01265 -338.01265 -0.42253554 -0.00087378416 -0.88681301 -0.37991982 -338.01265 0 714300 -338.01265 -338.01265 -0.11345736 -0.06309927 -0.0708289 -0.20644392 -338.01265 0 714400 -338.01265 -338.01265 -0.15672198 -0.17474541 -0.076679039 -0.21874149 -338.01265 0 714500 -338.01265 -338.01265 -0.056924783 -0.12522507 -0.061682153 0.016132875 -338.01265 0 714600 -338.01265 -338.01265 -0.1071416 -0.10791963 -0.15178232 -0.061722842 -338.01265 0 714700 -338.01265 -338.01265 0.016318574 -0.0014943553 0.018064894 0.032385183 -338.01265 0 714800 -338.01265 -338.01265 0.0023182863 0.0053148865 0.0017973691 -0.00015739675 -338.01265 0 714900 -338.01265 -338.01265 0.0001884424 -6.8754914e-05 1.9724958e-05 0.00061435717 -338.01265 0 715000 -338.01265 -338.01265 -2.2796336e-06 -6.5641047e-06 2.1233119e-06 -2.3981081e-06 -338.01265 0 715100 -338.01265 -338.01265 -3.0368988e-08 -3.0387229e-08 -1.1420423e-08 -4.9299313e-08 -338.01265 0 715143 -338.01265 -338.01265 2.2916527e-09 3.6011066e-09 -7.6648338e-10 4.0403349e-09 -338.01265 0 Loop time of 45.4697 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.00999322 -338.012647502 -338.012647502 Force two-norm initial, final = 0.874376 1.28724e-11 Force max component initial, final = 0.778967 4.80501e-12 Final line search alpha, max atom move = 1 4.80501e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.676 | 41.676 | 41.676 | 0.0 | 91.66 Neigh | 0.90047 | 0.90047 | 0.90047 | 0.0 | 1.98 Comm | 0.88376 | 0.88376 | 0.88376 | 0.0 | 1.94 Output | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.00 Modify | 0.023962 | 0.023962 | 0.023962 | 0.0 | 0.05 Other | | 1.984 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 715143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715143 -337.93557 -337.93557 100.21334 -233.66628 -2.2661239 536.57244 -337.93557 0 715200 -337.93729 -337.93729 8.9108937 8.3068359 15.142843 3.283002 -337.93729 0 715300 -337.93734 -337.93734 -1.7898173 -0.72828549 0.082765117 -4.7239316 -337.93734 0 715400 -337.93734 -337.93734 2.7285938 3.7764289 2.1992323 2.2101203 -337.93734 0 715500 -337.93734 -337.93734 -0.20888706 -1.2894227 1.8809722 -1.2182107 -337.93734 0 715600 -337.93734 -337.93734 -0.089154828 -0.33649284 0.020907169 0.048121184 -337.93734 0 715700 -337.93734 -337.93734 -0.044395373 -0.0073454919 -0.002932582 -0.12290805 -337.93734 0 715800 -337.93734 -337.93734 -0.0020060722 -0.0065030737 -0.0085136356 0.0089984928 -337.93734 0 715839 -337.93734 -337.93734 -0.0089170435 0.0065040764 -0.011759996 -0.02149521 -337.93734 0 Loop time of 25.7567 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.935570757 -337.937339655 -337.937339655 Force two-norm initial, final = 0.718803 4.07766e-05 Force max component initial, final = 0.638338 2.55695e-05 Final line search alpha, max atom move = 1 2.55695e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.628 | 23.628 | 23.628 | 0.0 | 91.73 Neigh | 0.40871 | 0.40871 | 0.40871 | 0.0 | 1.59 Comm | 0.55561 | 0.55561 | 0.55561 | 0.0 | 2.16 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.07 Other | | 1.146 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715839 -337.87983 -337.87983 73.994896 -179.60519 -0.28058805 401.87047 -337.87983 0 715900 -337.88081 -337.88081 -4.0761202 -6.0323125 3.6393641 -9.8354121 -337.88081 0 716000 -337.88083 -337.88083 0.30452348 0.093997466 0.1745557 0.64501726 -337.88083 0 716100 -337.88083 -337.88083 0.25324527 0.28052995 0.57463312 -0.095427256 -337.88083 0 716200 -337.88083 -337.88083 0.10009103 0.12857216 0.1029503 0.068750641 -337.88083 0 716300 -337.88083 -337.88083 0.048451095 -0.027645911 0.040435374 0.13256382 -337.88083 0 716400 -337.88083 -337.88083 -0.019470154 -0.033186924 -0.017411007 -0.0078125294 -337.88083 0 716500 -337.88083 -337.88083 -0.0077396483 0.0031083519 -0.0092600045 -0.017067292 -337.88083 0 716544 -337.88083 -337.88083 1.567365e-05 0.00024068374 -0.00014837417 -4.5288613e-05 -337.88083 0 Loop time of 26.1548 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.879832464 -337.880827907 -337.880827907 Force two-norm initial, final = 0.540598 6.03297e-06 Force max component initial, final = 0.478172 1.26763e-06 Final line search alpha, max atom move = 1 1.26763e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.96 | 23.96 | 23.96 | 0.0 | 91.61 Neigh | 0.55569 | 0.55569 | 0.55569 | 0.0 | 2.12 Comm | 0.43455 | 0.43455 | 0.43455 | 0.0 | 1.66 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.018274 | 0.018274 | 0.018274 | 0.0 | 0.07 Other | | 1.186 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 716544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716544 -337.84398 -337.84398 48.734846 -114.34837 0.90214939 259.65076 -337.84398 0 716600 -337.84438 -337.84438 -3.8765697 -5.0182615 -8.6629434 2.0514956 -337.84438 0 716700 -337.8444 -337.8444 0.24938414 -2.2916749 0.28179579 2.7580315 -337.8444 0 716800 -337.8444 -337.8444 0.10276882 -0.1886741 0.77024393 -0.27326337 -337.8444 0 716900 -337.8444 -337.8444 0.0082682988 -0.091371187 0.26680883 -0.15063274 -337.8444 0 717000 -337.8444 -337.8444 -0.026117767 0.037535505 0.047486249 -0.16337506 -337.8444 0 717100 -337.8444 -337.8444 -0.019809953 -0.02766958 -0.029272068 -0.0024882117 -337.8444 0 717200 -337.8444 -337.8444 -0.029834066 -0.043852055 0.01259982 -0.058249963 -337.8444 0 717300 -337.8444 -337.8444 0.0021654987 -0.00091720918 0.0027497454 0.0046639599 -337.8444 0 717364 -337.8444 -337.8444 0.0012650031 0.001919066 0.0015757133 0.00030022991 -337.8444 0 Loop time of 30.448 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 = -337.843981057 -337.844400353 -337.844400353 Force two-norm initial, final = 0.348565 3.1447e-06 Force max component initial, final = 0.30899 2.2841e-06 Final line search alpha, max atom move = 1 2.2841e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.829 | 27.829 | 27.829 | 0.0 | 91.40 Neigh | 0.57654 | 0.57654 | 0.57654 | 0.0 | 1.89 Comm | 0.62371 | 0.62371 | 0.62371 | 0.0 | 2.05 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.416 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717364 -337.82874 -337.82874 19.390303 -51.39192 0.25523222 109.3076 -337.82874 0 717400 -337.82882 -337.82882 4.0670382 2.5122584 10.26499 -0.57613415 -337.82882 0 717500 -337.82882 -337.82882 -0.054591184 -0.3918801 0.7107419 -0.48263535 -337.82882 0 717600 -337.82882 -337.82882 -0.33542184 -0.18593809 -1.2219447 0.40161731 -337.82882 0 717700 -337.82882 -337.82882 0.32806472 0.39365214 0.23697928 0.35356274 -337.82882 0 717800 -337.82882 -337.82882 -0.0085009845 0.0048106046 0.022913936 -0.053227494 -337.82882 0 717900 -337.82882 -337.82882 0.021031476 0.077309637 0.0031995189 -0.017414729 -337.82882 0 717963 -337.82882 -337.82882 0.016509488 0.020343485 -0.013573648 0.042758627 -337.82882 0 Loop time of 21.9577 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.828740369 -337.828824832 -337.828824832 Force two-norm initial, final = 0.148914 6.15925e-05 Force max component initial, final = 0.13009 5.08873e-05 Final line search alpha, max atom move = 1 5.08873e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 92.78 Neigh | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.74 Comm | 0.31617 | 0.31617 | 0.31617 | 0.0 | 1.44 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 1.106 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 717963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717963 -337.83439 -337.83439 -8.2579448 15.851861 -0.36126152 -40.264434 -337.83439 0 718000 -337.8344 -337.8344 -6.903944 -2.9567501 -8.5041149 -9.250967 -337.8344 0 718100 -337.83441 -337.83441 -2.6996654 -3.2129044 -3.1672916 -1.7188 -337.83441 0 718200 -337.83441 -337.83441 0.78853692 1.634223 0.66592468 0.065463079 -337.83441 0 718300 -337.83441 -337.83441 0.014732063 0.18121993 -0.023543457 -0.11348029 -337.83441 0 718400 -337.83441 -337.83441 -0.010012194 -0.12659154 -0.0061996656 0.10275462 -337.83441 0 718445 -337.83441 -337.83441 0.013882084 0.012413173 0.014729568 0.014503511 -337.83441 0 Loop time of 17.6829 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.834386832 -337.834407108 -337.834407108 Force two-norm initial, final = 0.0548719 3.55736e-05 Force max component initial, final = 0.0479215 1.75305e-05 Final line search alpha, max atom move = 1 1.75305e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 92.55 Neigh | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.78 Comm | 0.3763 | 0.3763 | 0.3763 | 0.0 | 2.13 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 0.803 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 718445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718445 -337.86083 -337.86083 -35.709393 81.109786 -0.93472555 -187.30324 -337.86083 0 718500 -337.86105 -337.86105 0.38215893 1.6462339 0.75541796 -1.2551751 -337.86105 0 718600 -337.86105 -337.86105 -1.1871745 -2.3157977 -1.6897578 0.44403207 -337.86105 0 718700 -337.86105 -337.86105 -0.17156309 0.4423392 -0.79786836 -0.15916012 -337.86105 0 718800 -337.86105 -337.86105 0.13658848 0.081024741 0.11533383 0.21340688 -337.86105 0 718900 -337.86105 -337.86105 -0.0080913351 -0.0095825137 -0.045370947 0.030679456 -337.86105 0 719000 -337.86105 -337.86105 -0.0061244536 -0.0033059029 0.026913314 -0.041980772 -337.86105 0 719100 -337.86105 -337.86105 -0.0041909327 -0.0099259471 -0.0013444009 -0.00130245 -337.86105 0 719200 -337.86105 -337.86105 3.6777381e-08 -8.7071647e-06 -3.0546163e-06 1.1872113e-05 -337.86105 0 719211 -337.86105 -337.86105 -1.9302485e-05 0.00087863513 -6.5227217e-05 -0.00087131537 -337.86105 0 Loop time of 28.2684 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.860826979 -337.861053747 -337.861053747 Force two-norm initial, final = 0.250935 1.48635e-06 Force max component initial, final = 0.222919 1.04559e-06 Final line search alpha, max atom move = 1 1.04559e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.131 | 26.131 | 26.131 | 0.0 | 92.44 Neigh | 0.32253 | 0.32253 | 0.32253 | 0.0 | 1.14 Comm | 0.54886 | 0.54886 | 0.54886 | 0.0 | 1.94 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.08 Other | | 1.243 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 719211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719211 -337.90754 -337.90754 -61.597477 143.91608 -0.69335297 -328.01516 -337.90754 0 719300 -337.90821 -337.90821 -1.8211298 2.0499601 -8.628763 1.1154136 -337.90821 0 719400 -337.90822 -337.90822 0.6054872 -1.1097615 1.0871895 1.8390336 -337.90822 0 719500 -337.90822 -337.90822 0.53056833 1.3810405 0.51892295 -0.30825848 -337.90822 0 719600 -337.90822 -337.90822 -0.10013533 -0.0037851982 -0.022946743 -0.27367405 -337.90822 0 719700 -337.90822 -337.90822 -0.18435883 -0.22741943 0.068202601 -0.39385968 -337.90822 0 719800 -337.90822 -337.90822 -0.014909738 -0.066223304 -0.044608098 0.066102188 -337.90822 0 719900 -337.90822 -337.90822 0.026413948 0.012305561 0.021173146 0.045763139 -337.90822 0 720000 -337.90822 -337.90822 0.033332768 0.030790294 0.025308915 0.043899095 -337.90822 0 720100 -337.90822 -337.90822 -0.00082515893 0.00044776713 -0.0020255668 -0.00089767712 -337.90822 0 720200 -337.90822 -337.90822 6.649506e-05 0.00041528064 4.7377637e-05 -0.00026317309 -337.90822 0 720300 -337.90822 -337.90822 1.7748074e-07 -7.4548424e-07 1.1938184e-06 8.4108018e-08 -337.90822 0 720370 -337.90822 -337.90822 -1.2316576e-10 -1.210448e-08 -2.5816302e-09 1.4316613e-08 -337.90822 0 Loop time of 43.0647 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.907535278 -337.908218457 -337.908218457 Force two-norm initial, final = 0.439918 4.32771e-11 Force max component initial, final = 0.390362 1.70388e-11 Final line search alpha, max atom move = 1 1.70388e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.577 | 39.577 | 39.577 | 0.0 | 91.90 Neigh | 0.6301 | 0.6301 | 0.6301 | 0.0 | 1.46 Comm | 0.88938 | 0.88938 | 0.88938 | 0.0 | 2.07 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.00 Modify | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.05 Other | | 1.944 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720370 -337.97353 -337.97353 -83.988064 203.26367 2.0003742 -457.22824 -337.97353 0 720400 -337.97473 -337.97473 -81.226525 -66.748702 -82.503244 -94.42763 -337.97473 0 720500 -337.97487 -337.97487 2.2546827 1.2830604 -7.9687482 13.449736 -337.97487 0 720600 -337.97487 -337.97487 0.28427297 1.9402979 -0.45331178 -0.63416718 -337.97487 0 720700 -337.97487 -337.97487 0.54238761 0.71622553 1.1720251 -0.26108784 -337.97487 0 720800 -337.97487 -337.97487 -0.020198363 0.010916996 0.0083191104 -0.079831196 -337.97487 0 720900 -337.97487 -337.97487 0.0081159694 0.062996435 0.0073667625 -0.046015289 -337.97487 0 720997 -337.97487 -337.97487 -0.010462815 -0.0083602358 -0.016354208 -0.0066740025 -337.97487 0 Loop time of 24.0555 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 = -337.973526284 -337.974870229 -337.974870229 Force two-norm initial, final = 0.614446 2.35345e-05 Force max component initial, final = 0.544074 1.94587e-05 Final line search alpha, max atom move = 1 1.94587e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.512 | 21.512 | 21.512 | 0.0 | 89.43 Neigh | 0.99384 | 0.99384 | 0.99384 | 0.0 | 4.13 Comm | 0.3994 | 0.3994 | 0.3994 | 0.0 | 1.66 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.09 Other | | 1.128 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 720997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720997 -338.05725 -338.05725 -107.76605 247.5859 4.446945 -575.33099 -338.05725 0 721000 -338.05782 -338.05782 -33.809838 -470.51825 429.5813 -60.492557 -338.05782 0 721100 -338.05939 -338.05939 -7.034755 -30.001912 -2.5108518 11.408499 -338.05939 0 721200 -338.0594 -338.0594 0.64738769 -0.14348761 0.43110897 1.6545417 -338.0594 0 721300 -338.0594 -338.0594 0.13282635 0.7675519 0.60369956 -0.97277241 -338.0594 0 721400 -338.0594 -338.0594 0.10663505 0.052002047 0.19784212 0.070060999 -338.0594 0 721500 -338.0594 -338.0594 0.12588109 0.10870005 0.10926578 0.15967744 -338.0594 0 721600 -338.0594 -338.0594 0.078700321 0.099064202 0.084451611 0.052585152 -338.0594 0 721700 -338.0594 -338.0594 0.049488953 0.46486044 -0.08374283 -0.23265075 -338.0594 0 721800 -338.0594 -338.0594 -0.068295728 -0.047933672 -0.036434489 -0.12051902 -338.0594 0 721900 -338.0594 -338.0594 -0.039617141 -0.053070656 -0.067582602 0.0018018357 -338.0594 0 721943 -338.0594 -338.0594 -0.02957789 -0.018083326 -0.017000203 -0.053650141 -338.0594 0 Loop time of 35.1601 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.057248633 -338.059401435 -338.059401435 Force two-norm initial, final = 0.76923 7.84141e-05 Force max component initial, final = 0.684505 6.38378e-05 Final line search alpha, max atom move = 1 6.38378e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.346 | 32.346 | 32.346 | 0.0 | 92.00 Neigh | 0.57139 | 0.57139 | 0.57139 | 0.0 | 1.63 Comm | 0.75039 | 0.75039 | 0.75039 | 0.0 | 2.13 Output | 0.03721 | 0.03721 | 0.03721 | 0.0 | 0.11 Modify | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.01 Other | | 1.453 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 55 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 : 721943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721943 -338.15648 -338.15648 -125.89485 282.8099 10.375578 -670.87003 -338.15648 0 722000 -338.15934 -338.15934 -15.905778 -36.480403 -5.9114584 -5.3254716 -338.15934 0 722100 -338.15947 -338.15947 -0.9527483 -2.5393727 -1.6095905 1.2907182 -338.15947 0 722200 -338.15947 -338.15947 -0.70537519 -0.1770619 -0.14223061 -1.7968331 -338.15947 0 722300 -338.15947 -338.15947 0.51672207 0.18584689 1.0168267 0.34749263 -338.15947 0 722400 -338.15947 -338.15947 0.31733386 0.0093769878 0.66274795 0.27987665 -338.15947 0 722500 -338.15947 -338.15947 -0.19069619 0.011946877 -0.44257409 -0.14146137 -338.15947 0 722600 -338.15947 -338.15947 0.016019777 -0.021308429 0.031126831 0.038240928 -338.15947 0 722673 -338.15947 -338.15947 0.054485802 0.074774654 0.032352013 0.056330738 -338.15947 0 Loop time of 27.4475 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.156477248 -338.159472642 -338.159472642 Force two-norm initial, final = 0.894559 0.000118496 Force max component initial, final = 0.798018 8.89069e-05 Final line search alpha, max atom move = 1 8.89069e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.89 | 24.89 | 24.89 | 0.0 | 90.68 Neigh | 0.74228 | 0.74228 | 0.74228 | 0.0 | 2.70 Comm | 0.4963 | 0.4963 | 0.4963 | 0.0 | 1.81 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.06 Modify | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.01 Other | | 1.301 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722673 -338.26806 -338.26806 -141.74992 301.72197 18.807901 -745.77962 -338.26806 0 722700 -338.27133 -338.27133 -54.213628 -131.89222 -27.941211 -2.8074582 -338.27133 0 722800 -338.2718 -338.2718 1.5874997 -25.121159 7.0108062 22.872851 -338.2718 0 722900 -338.27183 -338.27183 0.51214114 1.6226532 -0.36435398 0.27812423 -338.27183 0 723000 -338.27183 -338.27183 0.80528372 1.7896075 1.3978931 -0.77164946 -338.27183 0 723100 -338.27183 -338.27183 0.08016283 0.32627404 0.069857601 -0.15564315 -338.27183 0 723200 -338.27183 -338.27183 -0.22651824 -0.21260772 -0.40462366 -0.062323331 -338.27183 0 723300 -338.27183 -338.27183 0.035310145 0.038997876 0.1515784 -0.084645838 -338.27183 0 723400 -338.27183 -338.27183 -0.054100077 0.15459815 -0.30348682 -0.013411562 -338.27183 0 723480 -338.27183 -338.27183 -0.0073786687 -0.0053059399 -0.032085661 0.015255595 -338.27183 0 Loop time of 31.0081 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.268061145 -338.271831637 -338.271831637 Force two-norm initial, final = 0.988968 5.71658e-05 Force max component initial, final = 0.886925 3.81518e-05 Final line search alpha, max atom move = 1 3.81518e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.556 | 27.556 | 27.556 | 0.0 | 88.87 Neigh | 1.4741 | 1.4741 | 1.4741 | 0.0 | 4.75 Comm | 0.55778 | 0.55778 | 0.55778 | 0.0 | 1.80 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 1.417 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 124 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 : 723480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723480 -338.38785 -338.38785 -148.31704 305.11984 32.686544 -782.7575 -338.38785 0 723500 -338.39138 -338.39138 -2.403476 -38.454439 52.878529 -21.634518 -338.39138 0 723600 -338.39214 -338.39214 5.705336 0.74952616 12.869169 3.4973128 -338.39214 0 723700 -338.39214 -338.39214 0.6630519 1.6144127 1.1955538 -0.8208108 -338.39214 0 723800 -338.39215 -338.39215 -1.0629893 1.3551544 -2.7984813 -1.7456409 -338.39215 0 723900 -338.39215 -338.39215 0.053231371 0.047243668 -0.098033167 0.21048361 -338.39215 0 724000 -338.39215 -338.39215 -0.070963397 -0.012171284 -0.15376637 -0.046952538 -338.39215 0 724100 -338.39215 -338.39215 0.00063642284 -0.00048234389 0.00196142 0.00043019246 -338.39215 0 724200 -338.39215 -338.39215 -0.00048913436 -7.4069779e-05 -0.00091930034 -0.00047403297 -338.39215 0 724206 -338.39215 -338.39215 1.8362835e-05 -0.00028325097 0.0002412652 9.7074271e-05 -338.39215 0 Loop time of 27.7081 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 = -338.387849514 -338.392145378 -338.392145378 Force two-norm initial, final = 1.03417 4.76383e-07 Force max component initial, final = 0.930671 3.36598e-07 Final line search alpha, max atom move = 1 3.36598e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.781 | 24.781 | 24.781 | 0.0 | 89.44 Neigh | 1.1472 | 1.1472 | 1.1472 | 0.0 | 4.14 Comm | 0.50017 | 0.50017 | 0.50017 | 0.0 | 1.81 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 1.277 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 724206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724206 -338.51041 -338.51041 -150.0463 286.46732 51.073421 -787.67965 -338.51041 0 724300 -338.5148 -338.5148 -20.621016 -1.7476223 12.617339 -72.732765 -338.5148 0 724400 -338.51488 -338.51488 1.681372 0.10228887 3.7260901 1.2157369 -338.51488 0 724500 -338.51488 -338.51488 -0.2225105 1.356951 -0.97917966 -1.0453028 -338.51488 0 724600 -338.51488 -338.51488 -0.16594836 -0.10363222 0.12030189 -0.51451474 -338.51488 0 724700 -338.51488 -338.51488 0.0043532171 -0.018631176 0.0071843557 0.024506471 -338.51488 0 724760 -338.51488 -338.51488 0.020363506 0.037570993 -0.018205925 0.04172545 -338.51488 0 Loop time of 21.2785 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.510411438 -338.514877454 -338.514877454 Force two-norm initial, final = 1.03371 7.14573e-05 Force max component initial, final = 0.936285 4.96082e-05 Final line search alpha, max atom move = 1 4.96082e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 87.94 Neigh | 1.0341 | 1.0341 | 1.0341 | 0.0 | 4.86 Comm | 0.51254 | 0.51254 | 0.51254 | 0.0 | 2.41 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 1.019 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 724760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724760 -338.62929 -338.62929 -144.29323 245.53562 71.663187 -750.0785 -338.62929 0 724800 -338.633 -338.633 18.925021 -56.598201 -39.133003 152.50627 -338.633 0 724900 -338.63345 -338.63345 1.2751515 0.82238148 3.5139646 -0.51089165 -338.63345 0 725000 -338.63345 -338.63345 -0.80880051 -1.3539589 -0.24479474 -0.82764783 -338.63345 0 725100 -338.63345 -338.63345 -0.28341631 0.14352807 -0.54488286 -0.44889412 -338.63345 0 725200 -338.63345 -338.63345 0.22104957 0.42858591 0.12536613 0.10919668 -338.63345 0 725300 -338.63345 -338.63345 -0.0018051963 0.034954938 -0.1259186 0.085548069 -338.63345 0 725400 -338.63345 -338.63345 -0.0026630085 -0.0010102894 -0.00025383736 -0.0067248988 -338.63345 0 725466 -338.63345 -338.63345 8.5066134e-05 7.6929638e-05 9.2189978e-05 8.6078786e-05 -338.63345 0 Loop time of 27.0613 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.629286673 -338.633452507 -338.633452507 Force two-norm initial, final = 0.976666 4.04372e-07 Force max component initial, final = 0.891366 1.09533e-07 Final line search alpha, max atom move = 1 1.09533e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.394 | 24.394 | 24.394 | 0.0 | 90.14 Neigh | 1.0537 | 1.0537 | 1.0537 | 0.0 | 3.89 Comm | 0.47868 | 0.47868 | 0.47868 | 0.0 | 1.77 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.022255 | 0.022255 | 0.022255 | 0.0 | 0.08 Other | | 1.112 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 725466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725466 -338.73714 -338.73714 -129.9164 182.40345 98.391759 -670.54441 -338.73714 0 725500 -338.7403 -338.7403 19.453021 11.216662 29.142356 18.000044 -338.7403 0 725600 -338.74054 -338.74054 5.2109923 6.162983 7.6737229 1.796271 -338.74054 0 725700 -338.74054 -338.74054 1.264775 0.41530969 1.5726424 1.8063728 -338.74054 0 725800 -338.74054 -338.74054 1.1783796 0.51892964 1.5695236 1.4466856 -338.74054 0 725900 -338.74054 -338.74054 0.022212911 0.28212783 0.44032383 -0.65581292 -338.74054 0 726000 -338.74055 -338.74055 0.4238471 0.5938212 0.11891985 0.55880024 -338.74055 0 726100 -338.74055 -338.74055 0.079541676 0.1588311 0.15869663 -0.078902705 -338.74055 0 726200 -338.74055 -338.74055 -0.016126838 0.034623931 0.034009889 -0.11701433 -338.74055 0 726300 -338.74055 -338.74055 0.012407654 0.011803127 0.013663678 0.011756156 -338.74055 0 726366 -338.74055 -338.74055 -0.0036405072 0.00032053699 -0.0040921867 -0.007149872 -338.74055 0 Loop time of 33.6174 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 = -338.737137397 -338.7405451 -338.7405451 Force two-norm initial, final = 0.865889 1.03381e-05 Force max component initial, final = 0.796665 8.49651e-06 Final line search alpha, max atom move = 1 8.49651e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.009 | 31.009 | 31.009 | 0.0 | 92.24 Neigh | 0.75292 | 0.75292 | 0.75292 | 0.0 | 2.24 Comm | 0.55076 | 0.55076 | 0.55076 | 0.0 | 1.64 Output | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.06 Modify | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.10 Other | | 1.249 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726366 -338.82656 -338.82656 -107.2255 98.427063 128.84498 -548.94855 -338.82656 0 726400 -338.82871 -338.82871 5.9950568 -8.9513164 15.685187 11.2513 -338.82871 0 726500 -338.82888 -338.82888 -16.61873 -10.327147 -24.056711 -15.472331 -338.82888 0 726600 -338.82889 -338.82889 -0.28507253 0.83177693 -0.28902291 -1.3979716 -338.82889 0 726700 -338.82889 -338.82889 0.57466389 1.1708759 0.82279766 -0.26968193 -338.82889 0 726800 -338.82889 -338.82889 0.048795232 -0.086699495 -0.0028909938 0.23597619 -338.82889 0 726900 -338.82889 -338.82889 0.10901342 0.17175486 0.057304376 0.097981027 -338.82889 0 727000 -338.82889 -338.82889 0.00033195788 -0.013246787 0.021849314 -0.0076066528 -338.82889 0 727100 -338.82889 -338.82889 0.0048988367 0.005297492 0.022832821 -0.013433803 -338.82889 0 727200 -338.82889 -338.82889 0.00016752325 0.00019705935 0.000130178 0.00017533241 -338.82889 0 727299 -338.82889 -338.82889 1.1266892e-09 -1.2045491e-08 2.0366503e-08 -4.9409441e-09 -338.82889 0 Loop time of 35.3787 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.826555046 -338.828888186 -338.828888186 Force two-norm initial, final = 0.706722 9.00477e-11 Force max component initial, final = 0.652068 2.41869e-11 Final line search alpha, max atom move = 1 2.41869e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.044 | 32.044 | 32.044 | 0.0 | 90.57 Neigh | 1.1259 | 1.1259 | 1.1259 | 0.0 | 3.18 Comm | 0.68286 | 0.68286 | 0.68286 | 0.0 | 1.93 Output | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.06 Modify | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.01 Other | | 1.503 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 727299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727299 -338.89113 -338.89113 -76.16272 0.44154168 160.28143 -389.21113 -338.89113 0 727300 -338.89122 -338.89122 53.234982 32.408773 69.793743 57.502429 -338.89122 0 727400 -338.89231 -338.89231 6.8546404 -11.518265 12.669191 19.412995 -338.89231 0 727500 -338.89235 -338.89235 -4.4834445 -5.3653509 -1.9197009 -6.1652816 -338.89235 0 727600 -338.89235 -338.89235 1.2437322 -0.64112365 0.018273803 4.3540465 -338.89235 0 727700 -338.89235 -338.89235 0.46883134 0.56927087 0.3095234 0.52769975 -338.89235 0 727800 -338.89235 -338.89235 -0.086196185 -0.056429251 0.00011111019 -0.20227041 -338.89235 0 727900 -338.89235 -338.89235 0.088093223 0.068197731 0.1609133 0.035168643 -338.89235 0 728000 -338.89235 -338.89235 0.0080552034 0.010075126 0.0083933498 0.0056971346 -338.89235 0 728100 -338.89235 -338.89235 0.0048002571 -0.0009006458 -0.001074478 0.016375895 -338.89235 0 728199 -338.89235 -338.89235 -0.0011760995 -0.002492492 -0.0022633951 0.0012275888 -338.89235 0 Loop time of 35.0634 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891134112 -338.892351924 -338.892351924 Force two-norm initial, final = 0.518962 4.85842e-06 Force max component initial, final = 0.462249 2.95982e-06 Final line search alpha, max atom move = 1 2.95982e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.534 | 30.534 | 30.534 | 0.0 | 87.08 Neigh | 2.187 | 2.187 | 2.187 | 0.0 | 6.24 Comm | 0.69626 | 0.69626 | 0.69626 | 0.0 | 1.99 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.01 Other | | 1.643 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728199 -338.92678 -338.92678 -43.653725 -105.78087 190.48788 -215.66818 -338.92678 0 728200 -338.92682 -338.92682 41.571035 5.6358993 49.622034 69.455172 -338.92682 0 728300 -338.92717 -338.92717 -2.0494161 -3.1844539 -5.850698 2.8869035 -338.92717 0 728400 -338.92718 -338.92718 0.5031769 1.1132543 0.42607939 -0.029802962 -338.92718 0 728500 -338.92718 -338.92718 0.75806536 1.7151251 0.42395767 0.13511334 -338.92718 0 728600 -338.92718 -338.92718 -0.011146294 0.13705871 -0.094200979 -0.076296612 -338.92718 0 728700 -338.92718 -338.92718 -0.039172148 -0.038453603 0.035820615 -0.11488346 -338.92718 0 728800 -338.92718 -338.92718 -0.021739372 0.021619548 -0.043061602 -0.043776062 -338.92718 0 728900 -338.92718 -338.92718 -0.0068844508 -0.010454371 -0.0171935 0.0069945179 -338.92718 0 729000 -338.92718 -338.92718 1.4360483e-07 -3.3303058e-07 1.2342017e-06 -4.7035665e-07 -338.92718 0 729100 -338.92718 -338.92718 5.5122514e-09 -4.2232026e-09 6.7560979e-09 1.4003859e-08 -338.92718 0 729200 -338.92718 -338.92718 -4.7562581e-09 -8.6201463e-09 -1.4991595e-08 9.3429668e-09 -338.92718 0 729228 -338.92718 -338.92718 -6.8507775e-09 -9.3191021e-09 4.3883009e-10 -1.1672061e-08 -338.92718 0 Loop time of 38.3472 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.926776237 -338.927177821 -338.927177821 Force two-norm initial, final = 0.372323 1.93433e-11 Force max component initial, final = 0.256111 1.38619e-11 Final line search alpha, max atom move = 1 1.38619e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.94 | 34.94 | 34.94 | 0.0 | 91.11 Neigh | 0.52473 | 0.52473 | 0.52473 | 0.0 | 1.37 Comm | 0.6493 | 0.6493 | 0.6493 | 0.0 | 1.69 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.0025687 | 0.0025687 | 0.0025687 | 0.0 | 0.01 Other | | 2.23 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729228 -338.93271 -338.93271 -7.1184989 -205.01141 215.40072 -31.744801 -338.93271 0 729300 -338.93279 -338.93279 0.43792625 -3.4299862 2.8954694 1.8482955 -338.93279 0 729400 -338.93279 -338.93279 0.66102163 2.4908065 0.4096313 -0.91737285 -338.93279 0 729500 -338.93279 -338.93279 0.76595203 3.2633977 -0.32626194 -0.63927967 -338.93279 0 729600 -338.93279 -338.93279 -0.046145103 -0.25590937 0.10011571 0.017358349 -338.93279 0 729700 -338.93279 -338.93279 -0.045463221 -0.02201106 -0.1475084 0.0331298 -338.93279 0 729800 -338.93279 -338.93279 -0.051916432 0.0090935196 -0.054783909 -0.11005891 -338.93279 0 729900 -338.93279 -338.93279 -0.00073746106 -0.032564527 -0.017583983 0.047936127 -338.93279 0 730000 -338.93279 -338.93279 0.0037306328 0.0082436871 -0.0072183969 0.010166608 -338.93279 0 730100 -338.93279 -338.93279 0.00017835971 0.0011657932 -0.00081819349 0.00018747942 -338.93279 0 730173 -338.93279 -338.93279 0.00049336102 -0.00075987883 0.0020718288 0.00016813306 -338.93279 0 Loop time of 34.8588 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.932712556 -338.93279235 -338.93279235 Force two-norm initial, final = 0.355742 2.64765e-06 Force max component initial, final = 0.255777 2.45961e-06 Final line search alpha, max atom move = 1 2.45961e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.44 | 32.44 | 32.44 | 0.0 | 93.06 Neigh | 0.33099 | 0.33099 | 0.33099 | 0.0 | 0.95 Comm | 0.51473 | 0.51473 | 0.51473 | 0.0 | 1.48 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.07 Other | | 1.549 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 730173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730173 -338.91175 -338.91175 25.682993 -289.59309 231.66609 134.97598 -338.91175 0 730200 -338.91197 -338.91197 -3.3690571 -3.0666498 -12.804706 5.7641847 -338.91197 0 730300 -338.91199 -338.91199 -0.10292884 -1.4782513 -2.897268 4.0667327 -338.91199 0 730400 -338.91199 -338.91199 0.99034762 2.0605781 0.2594367 0.65102802 -338.91199 0 730500 -338.91199 -338.91199 0.57410624 2.0235788 -0.50582384 0.2045638 -338.91199 0 730600 -338.91199 -338.91199 -0.077599535 -0.0065447239 -0.3661254 0.13987152 -338.91199 0 730700 -338.91199 -338.91199 0.03518383 0.016872584 0.060666622 0.028012283 -338.91199 0 730762 -338.91199 -338.91199 -0.02503413 -0.081763365 -0.0066701597 0.013331134 -338.91199 0 Loop time of 22.1884 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.911752986 -338.91199152 -338.91199152 Force two-norm initial, final = 0.471305 0.000100676 Force max component initial, final = 0.343879 9.71223e-05 Final line search alpha, max atom move = 1 9.71223e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 91.29 Neigh | 0.65802 | 0.65802 | 0.65802 | 0.0 | 2.97 Comm | 0.27187 | 0.27187 | 0.27187 | 0.0 | 1.23 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.10 Other | | 0.9795 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 730762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730762 -338.8695 -338.8695 53.414697 -346.37147 236.79193 269.82363 -338.8695 0 730800 -338.87013 -338.87013 -0.28025037 -16.43838 11.895765 3.7018633 -338.87013 0 730900 -338.87016 -338.87016 -0.21805625 -0.000101076 -0.41275632 -0.24131134 -338.87016 0 731000 -338.87016 -338.87016 -0.52956585 -0.66303997 -0.18453008 -0.74112749 -338.87016 0 731100 -338.87016 -338.87016 -0.26554853 -0.021610802 -0.3385218 -0.43651298 -338.87016 0 731200 -338.87016 -338.87016 0.079895274 0.083690912 0.035413162 0.12058175 -338.87016 0 731300 -338.87016 -338.87016 0.024402292 0.014713738 0.019715141 0.038777997 -338.87016 0 731400 -338.87016 -338.87016 0.0043888361 0.0051467589 0.0054637309 0.0025560185 -338.87016 0 731500 -338.87016 -338.87016 0.0045038319 0.006395834 0.0032651274 0.0038505342 -338.87016 0 731600 -338.87016 -338.87016 -0.00013754782 0.00026700773 -7.4069454e-05 -0.00060558173 -338.87016 0 731700 -338.87016 -338.87016 -9.4844105e-05 -0.00028810233 -0.00040411642 0.00040768644 -338.87016 0 731800 -338.87016 -338.87016 0.00039986273 0.00041329322 0.00024363658 0.00054265837 -338.87016 0 731900 -338.87016 -338.87016 -1.6995093e-08 -1.0529423e-07 1.6582638e-07 -1.1151743e-07 -338.87016 0 731967 -338.87016 -338.87016 2.9401699e-09 2.8268986e-09 3.9682322e-09 2.025379e-09 -338.87016 0 Loop time of 44.6201 on 1 procs for 1205 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 = -338.869495418 -338.870156355 -338.870156355 Force two-norm initial, final = 0.600118 1.70967e-11 Force max component initial, final = 0.411316 4.71146e-12 Final line search alpha, max atom move = 1 4.71146e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.315 | 41.315 | 41.315 | 0.0 | 92.59 Neigh | 0.34666 | 0.34666 | 0.34666 | 0.0 | 0.78 Comm | 0.81087 | 0.81087 | 0.81087 | 0.0 | 1.82 Output | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.00 Modify | 0.023567 | 0.023567 | 0.023567 | 0.0 | 0.05 Other | | 2.123 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 731967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731967 -338.81307 -338.81307 69.917411 -381.39216 230.11759 361.02681 -338.81307 0 732000 -338.81408 -338.81408 -2.0306527 0.26828632 -4.1541108 -2.2061337 -338.81408 0 732100 -338.81415 -338.81415 0.35917561 -0.25342284 1.1433277 0.18762202 -338.81415 0 732200 -338.81415 -338.81415 -0.093901482 -0.76507665 0.011456066 0.47191614 -338.81415 0 732300 -338.81415 -338.81415 -0.16673154 -0.31543991 -0.2770302 0.09227549 -338.81415 0 732400 -338.81415 -338.81415 0.010502956 -0.035204265 -0.036111223 0.10282436 -338.81415 0 732500 -338.81415 -338.81415 0.031198622 -0.069258991 -0.016416831 0.17927169 -338.81415 0 732600 -338.81415 -338.81415 0.0060866742 0.0054994281 0.0069191353 0.0058414592 -338.81415 0 732700 -338.81415 -338.81415 -9.440146e-07 -1.01025e-06 -8.3573108e-07 -9.8606269e-07 -338.81415 0 732711 -338.81415 -338.81415 6.1287688e-08 -3.0741261e-08 1.8997466e-07 2.4629665e-08 -338.81415 0 Loop time of 29.2482 on 1 procs for 744 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 = -338.813071174 -338.814154464 -338.814154464 Force two-norm initial, final = 0.692833 8.68093e-09 Force max component initial, final = 0.452937 2.22909e-09 Final line search alpha, max atom move = 1 2.22909e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.649 | 26.649 | 26.649 | 0.0 | 91.11 Neigh | 0.51405 | 0.51405 | 0.51405 | 0.0 | 1.76 Comm | 0.55345 | 0.55345 | 0.55345 | 0.0 | 1.89 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.08 Other | | 1.509 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 732711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732711 -338.74986 -338.74986 79.808275 -385.1152 215.46692 409.0731 -338.74986 0 732800 -338.75116 -338.75116 8.6244615 8.8265037 21.867249 -4.8203677 -338.75116 0 732900 -338.75118 -338.75118 0.80449535 1.3942781 2.0179 -0.99869207 -338.75118 0 733000 -338.75118 -338.75118 0.32044646 -0.40021158 0.74844324 0.61310772 -338.75118 0 733100 -338.75118 -338.75118 -0.11709818 -0.012416515 -0.21889389 -0.11998415 -338.75118 0 733200 -338.75118 -338.75118 -0.085085043 -0.031147256 -0.087547533 -0.13656034 -338.75118 0 733300 -338.75118 -338.75118 -0.02640101 -0.038358434 -0.02259953 -0.018245066 -338.75118 0 733400 -338.75118 -338.75118 -0.0074999991 0.011782837 -0.031372537 -0.0029102982 -338.75118 0 733500 -338.75118 -338.75118 -0.00085076937 -0.00067256681 -0.00072028828 -0.001159453 -338.75118 0 733600 -338.75118 -338.75118 9.6978504e-09 3.2416476e-09 1.5478341e-08 1.0373563e-08 -338.75118 0 733700 -338.75118 -338.75118 6.6385887e-09 6.6092417e-09 4.0662087e-09 9.2403155e-09 -338.75118 0 733710 -338.75118 -338.75118 8.0142319e-09 -3.1618697e-08 -3.5917197e-09 5.9253113e-08 -338.75118 0 Loop time of 39.538 on 1 procs for 999 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 = -338.74986046 -338.751178778 -338.751178778 Force two-norm initial, final = 0.729001 8.0225e-11 Force max component initial, final = 0.485866 7.0367e-11 Final line search alpha, max atom move = 1 7.0367e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.066 | 36.066 | 36.066 | 0.0 | 91.22 Neigh | 0.84292 | 0.84292 | 0.84292 | 0.0 | 2.13 Comm | 0.83433 | 0.83433 | 0.83433 | 0.0 | 2.11 Output | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.04 Modify | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 0.01 Other | | 1.775 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 733710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733710 -338.68658 -338.68658 79.975555 -361.91448 190.74362 411.09753 -338.68658 0 733800 -338.68786 -338.68786 10.765179 13.270761 -7.7430434 26.767819 -338.68786 0 733900 -338.68788 -338.68788 -0.63742259 1.7779657 -0.60975399 -3.0804795 -338.68788 0 734000 -338.68788 -338.68788 -0.43039267 0.48554309 -0.50188728 -1.2748338 -338.68788 0 734100 -338.68788 -338.68788 -0.027973486 -0.11499357 -0.27275326 0.30382637 -338.68788 0 734200 -338.68788 -338.68788 -0.0043217361 0.0025164344 0.017043609 -0.032525252 -338.68788 0 734300 -338.68788 -338.68788 0.0013400774 0.0054224997 0.0086914777 -0.010093745 -338.68788 0 734400 -338.68788 -338.68788 0.011970198 0.017927996 0.01019541 0.0077871884 -338.68788 0 734500 -338.68788 -338.68788 1.8337389e-07 1.80723e-06 -1.1557911e-06 -1.0131727e-07 -338.68788 0 734539 -338.68788 -338.68788 5.0592246e-09 1.4215342e-08 -2.8649397e-08 2.9611729e-08 -338.68788 0 Loop time of 32.7541 on 1 procs for 829 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 = -338.686584622 -338.687882797 -338.687882797 Force two-norm initial, final = 0.703893 1.13395e-10 Force max component initial, final = 0.488327 3.51701e-11 Final line search alpha, max atom move = 1 3.51701e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.984 | 29.984 | 29.984 | 0.0 | 91.54 Neigh | 0.5991 | 0.5991 | 0.5991 | 0.0 | 1.83 Comm | 0.59668 | 0.59668 | 0.59668 | 0.0 | 1.82 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.022705 | 0.022705 | 0.022705 | 0.0 | 0.07 Other | | 1.552 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734539 -338.62886 -338.62886 72.730656 -318.76777 160.74064 376.2191 -338.62886 0 734600 -338.62991 -338.62991 1.6886833 5.5589257 -4.3692402 3.8763644 -338.62991 0 734700 -338.62993 -338.62993 2.7520284 2.3534367 3.0102145 2.8924339 -338.62993 0 734800 -338.62993 -338.62993 -0.37980675 0.078279007 -0.73289304 -0.48480622 -338.62993 0 734900 -338.62993 -338.62993 -0.18146454 -0.11788078 -0.5378406 0.11132777 -338.62993 0 735000 -338.62993 -338.62993 -0.025518963 -0.029230656 -0.022918195 -0.024408038 -338.62993 0 735091 -338.62993 -338.62993 0.0039667682 0.031735536 0.034223515 -0.054058746 -338.62993 0 Loop time of 21.9505 on 1 procs for 552 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 = -338.628859285 -338.629928544 -338.629928544 Force two-norm initial, final = 0.630149 8.49958e-05 Force max component initial, final = 0.446949 6.42147e-05 Final line search alpha, max atom move = 1 6.42147e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 89.75 Neigh | 0.62866 | 0.62866 | 0.62866 | 0.0 | 2.86 Comm | 0.42171 | 0.42171 | 0.42171 | 0.0 | 1.92 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.10 Other | | 1.176 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735091 -338.58101 -338.58101 62.207827 -255.35395 126.40615 315.57127 -338.58101 0 735100 -338.58157 -338.58157 -69.395979 -94.453499 -28.50739 -85.227048 -338.58157 0 735200 -338.58173 -338.58173 -3.1105762 0.92442657 -9.114436 -1.1417191 -338.58173 0 735300 -338.58174 -338.58174 0.81876001 0.15251542 1.9355267 0.36823789 -338.58174 0 735400 -338.58174 -338.58174 0.59942653 0.92086529 0.26508553 0.61232878 -338.58174 0 735500 -338.58174 -338.58174 0.15768087 0.18798852 0.21368672 0.071367365 -338.58174 0 735600 -338.58174 -338.58174 0.0090118113 0.056366129 -0.049330075 0.019999379 -338.58174 0 735700 -338.58174 -338.58174 0.017418679 0.013681785 0.022784675 0.015789577 -338.58174 0 735800 -338.58174 -338.58174 -0.00015983732 -0.013129917 0.010660165 0.0019902404 -338.58174 0 735820 -338.58174 -338.58174 0.017938172 0.015127781 0.020861413 0.017825321 -338.58174 0 Loop time of 28.874 on 1 procs for 729 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 = -338.581006621 -338.581741892 -338.581741892 Force two-norm initial, final = 0.516943 3.72985e-05 Force max component initial, final = 0.37494 2.47855e-05 Final line search alpha, max atom move = 1 2.47855e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.165 | 26.165 | 26.165 | 0.0 | 90.62 Neigh | 0.81804 | 0.81804 | 0.81804 | 0.0 | 2.83 Comm | 0.49801 | 0.49801 | 0.49801 | 0.0 | 1.72 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.08 Other | | 1.37 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735820 -338.54623 -338.54623 44.752701 -183.42453 87.862961 229.81967 -338.54623 0 735900 -338.54661 -338.54661 -0.88818344 5.5417274 2.786974 -10.993252 -338.54661 0 736000 -338.54662 -338.54662 0.85375773 2.2847199 0.57099101 -0.29443775 -338.54662 0 736100 -338.54662 -338.54662 0.28500071 -0.51960362 1.3492759 0.02532985 -338.54662 0 736200 -338.54662 -338.54662 0.087900335 0.049149458 0.034653591 0.17989796 -338.54662 0 736300 -338.54662 -338.54662 -0.079820818 -0.0084017438 -0.019299945 -0.21176077 -338.54662 0 736400 -338.54662 -338.54662 0.029558276 -0.0244636 -0.012436797 0.12557523 -338.54662 0 736500 -338.54662 -338.54662 0.0076614982 -0.0031372657 -0.0011491397 0.0272709 -338.54662 0 736569 -338.54662 -338.54662 2.6758247e-07 3.1396784e-05 5.2869019e-06 -3.5880939e-05 -338.54662 0 Loop time of 29.3564 on 1 procs for 749 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.546226716 -338.546616199 -338.546616199 Force two-norm initial, final = 0.37334 2.35216e-06 Force max component initial, final = 0.273082 4.08282e-07 Final line search alpha, max atom move = 1 4.08282e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 92.39 Neigh | 0.45334 | 0.45334 | 0.45334 | 0.0 | 1.54 Comm | 0.54673 | 0.54673 | 0.54673 | 0.0 | 1.86 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.018217 | 0.018217 | 0.018217 | 0.0 | 0.06 Other | | 1.215 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 736569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736569 -338.52658 -338.52658 24.032618 -104.52541 48.554184 128.06908 -338.52658 0 736600 -338.5267 -338.5267 2.1489747 2.0821117 2.847235 1.5175776 -338.5267 0 736700 -338.5267 -338.5267 6.0425693 5.7648655 5.0362656 7.3265769 -338.5267 0 736800 -338.52671 -338.52671 0.91475167 -0.26066055 1.2130689 1.7918466 -338.52671 0 736900 -338.52671 -338.52671 -0.44392016 -0.30038743 -0.57959613 -0.45177692 -338.52671 0 737000 -338.52671 -338.52671 0.015640481 0.0017181435 0.019197503 0.026005797 -338.52671 0 737100 -338.52671 -338.52671 -0.0050054889 -0.005515103 -0.0118411 0.0023397362 -338.52671 0 737200 -338.52671 -338.52671 0.00015729907 0.00038246214 0.00086571701 -0.00077628194 -338.52671 0 737300 -338.52671 -338.52671 0.00011953454 2.1014277e-05 2.1346527e-05 0.0003162428 -338.52671 0 737400 -338.52671 -338.52671 4.692575e-10 -1.8258719e-08 2.3132522e-09 1.7353239e-08 -338.52671 0 737500 -338.52671 -338.52671 3.9149919e-08 2.9221066e-08 6.6850189e-08 2.1378502e-08 -338.52671 0 737600 -338.52671 -338.52671 6.7188844e-10 4.0807929e-09 -1.9759983e-09 -8.9129248e-11 -338.52671 0 737605 -338.52671 -338.52671 -1.7615131e-09 -3.6647884e-09 -7.7461442e-10 -8.4513641e-10 -338.52671 0 Loop time of 40.1767 on 1 procs for 1036 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 = -338.526578068 -338.526705543 -338.526705543 Force two-norm initial, final = 0.20983 6.49723e-12 Force max component initial, final = 0.152188 4.35549e-12 Final line search alpha, max atom move = 1 4.35549e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.33 | 37.33 | 37.33 | 0.0 | 92.91 Neigh | 0.29195 | 0.29195 | 0.29195 | 0.0 | 0.73 Comm | 0.86547 | 0.86547 | 0.86547 | 0.0 | 2.15 Output | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.05 Modify | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.05 Other | | 1.649 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737605 -338.52314 -338.52314 4.2164166 -18.61436 7.9453717 23.318238 -338.52314 0 737700 -338.52315 -338.52315 -0.10265751 -0.34505028 0.17163375 -0.13455602 -338.52315 0 737800 -338.52315 -338.52315 -0.45410857 0.25488798 -0.791889 -0.82532467 -338.52315 0 737900 -338.52315 -338.52315 -0.14930827 -0.23537502 -0.013008445 -0.19954136 -338.52315 0 738000 -338.52315 -338.52315 -0.08727248 -0.023645702 0.036145348 -0.27431708 -338.52315 0 738065 -338.52315 -338.52315 0.038444978 0.057454108 0.043679495 0.014201333 -338.52315 0 Loop time of 17.7963 on 1 procs for 460 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 = -338.523142119 -338.52315253 -338.52315253 Force two-norm initial, final = 0.0389757 8.86649e-05 Force max component initial, final = 0.0277108 6.82783e-05 Final line search alpha, max atom move = 1 6.82783e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.637 | 16.637 | 16.637 | 0.0 | 93.48 Neigh | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.61 Comm | 0.30762 | 0.30762 | 0.30762 | 0.0 | 1.73 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.7419 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 738065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738065 -338.53607 -338.53607 -17.228248 65.184211 -32.731194 -84.137759 -338.53607 0 738100 -338.53612 -338.53612 1.5535997 1.6774885 1.3694508 1.6138599 -338.53612 0 738200 -338.53613 -338.53613 1.3790385 1.1564939 2.5607518 0.41986982 -338.53613 0 738300 -338.53613 -338.53613 -0.045739413 -0.23355816 0.38606973 -0.2897298 -338.53613 0 738400 -338.53613 -338.53613 -0.30780819 -0.099113786 -0.4577578 -0.36655298 -338.53613 0 738500 -338.53613 -338.53613 0.0081408088 0.057224441 -0.03135719 -0.0014448249 -338.53613 0 738600 -338.53613 -338.53613 0.00797777 0.022310798 0.021641555 -0.020019043 -338.53613 0 738700 -338.53613 -338.53613 -0.0014929595 -0.00076352845 -0.00093861452 -0.0027767354 -338.53613 0 738800 -338.53613 -338.53613 0.000684015 0.0012285704 -0.00057547074 0.0013989454 -338.53613 0 738900 -338.53613 -338.53613 3.1740656e-06 2.0168352e-05 -5.7119005e-06 -4.9342551e-06 -338.53613 0 738991 -338.53613 -338.53613 2.3307523e-07 3.4867972e-07 2.1486926e-07 1.3567672e-07 -338.53613 0 Loop time of 35.2623 on 1 procs for 926 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 = -338.536069978 -338.536127877 -338.536127877 Force two-norm initial, final = 0.135889 5.33816e-10 Force max component initial, final = 0.0999877 4.14332e-10 Final line search alpha, max atom move = 1 4.14332e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.76 | 32.76 | 32.76 | 0.0 | 92.90 Neigh | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.32 Comm | 0.73856 | 0.73856 | 0.73856 | 0.0 | 2.09 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.01 Other | | 1.647 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 738991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738991 -338.56465 -338.56465 -36.613658 145.7152 -70.557938 -184.99823 -338.56465 0 739000 -338.56483 -338.56483 -11.171258 53.619193 -89.368732 2.2357643 -338.56483 0 739100 -338.56491 -338.56491 -3.3337723 2.1000319 -9.3584964 -2.7428525 -338.56491 0 739200 -338.56491 -338.56491 -0.56836063 -0.3130759 -1.9045778 0.5125718 -338.56491 0 739300 -338.56491 -338.56491 0.5386414 0.29678292 0.26115273 1.0579886 -338.56491 0 739400 -338.56491 -338.56491 -0.012804509 0.10427656 -0.0099823363 -0.13270775 -338.56491 0 739500 -338.56491 -338.56491 0.069846586 0.088348818 0.010467484 0.11072346 -338.56491 0 739600 -338.56491 -338.56491 -0.024153824 -0.02932243 -0.054830784 0.01169174 -338.56491 0 739700 -338.56491 -338.56491 1.4246474e-05 0.0029812537 -0.002740343 -0.00019817137 -338.56491 0 739800 -338.56491 -338.56491 -7.2248311e-08 9.4007447e-07 1.72691e-06 -2.8837294e-06 -338.56491 0 739807 -338.56491 -338.56491 4.304358e-07 5.5384607e-07 3.4155925e-07 3.9590208e-07 -338.56491 0 Loop time of 30.1464 on 1 procs for 816 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 = -338.564652394 -338.564912436 -338.564912436 Force two-norm initial, final = 0.299246 9.6195e-10 Force max component initial, final = 0.219842 6.58047e-10 Final line search alpha, max atom move = 1 6.58047e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.751 | 27.751 | 27.751 | 0.0 | 92.05 Neigh | 0.49121 | 0.49121 | 0.49121 | 0.0 | 1.63 Comm | 0.62494 | 0.62494 | 0.62494 | 0.0 | 2.07 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.01 Other | | 1.277 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739807 -338.60723 -338.60723 -53.570065 221.3542 -107.31933 -274.74507 -338.60723 0 739900 -338.6078 -338.6078 -3.9433368 -6.4202024 -6.3348535 0.92504562 -338.6078 0 740000 -338.6078 -338.6078 0.63370064 0.37139933 0.74685296 0.78284963 -338.6078 0 740100 -338.6078 -338.6078 -0.2202288 -0.43926414 -1.0224713 0.80104905 -338.6078 0 740200 -338.6078 -338.6078 0.054224735 0.00082342199 0.050894016 0.11095677 -338.6078 0 740300 -338.6078 -338.6078 0.0077212651 -3.2163086e-05 -0.0025984938 0.025794452 -338.6078 0 740400 -338.6078 -338.6078 0.0089226622 -0.00055611783 0.0074459377 0.019878167 -338.6078 0 740500 -338.6078 -338.6078 0.00089069849 0.0013538244 0.00088402934 0.00043424177 -338.6078 0 740528 -338.6078 -338.6078 -0.00017624964 0.0010044599 -0.0013976198 -0.00013558905 -338.6078 0 Loop time of 26.788 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.607229061 -338.607799535 -338.607799535 Force two-norm initial, final = 0.448471 2.05808e-06 Force max component initial, final = 0.326474 1.6608e-06 Final line search alpha, max atom move = 1 1.6608e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.536 | 24.536 | 24.536 | 0.0 | 91.59 Neigh | 0.53312 | 0.53312 | 0.53312 | 0.0 | 1.99 Comm | 0.49403 | 0.49403 | 0.49403 | 0.0 | 1.84 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.01 Other | | 1.223 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 740528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740528 -338.6611 -338.6611 -66.391189 285.41499 -141.27986 -343.30869 -338.6611 0 740600 -338.66198 -338.66198 -0.8248319 1.8091449 0.65108061 -4.9347212 -338.66198 0 740700 -338.66201 -338.66201 0.35518085 0.5404801 -2.3493221 2.8743845 -338.66201 0 740800 -338.66201 -338.66201 -0.13769359 -0.52249288 0.64567025 -0.53625815 -338.66201 0 740900 -338.66201 -338.66201 0.050712948 0.24007794 -0.21543909 0.12749999 -338.66201 0 741000 -338.66201 -338.66201 0.076623162 0.12335496 0.11912884 -0.012614322 -338.66201 0 741100 -338.66201 -338.66201 -8.8437545e-05 0.0011847047 0.0001481946 -0.0015982119 -338.66201 0 741200 -338.66201 -338.66201 -1.4445916e-05 0.00062838248 0.00026567618 -0.00093739641 -338.66201 0 741300 -338.66201 -338.66201 2.7456258e-06 -4.9047389e-05 -3.3821173e-05 9.110544e-05 -338.66201 0 741400 -338.66201 -338.66201 -3.8099019e-08 -2.349508e-08 -2.9979738e-08 -6.0822238e-08 -338.66201 0 741438 -338.66201 -338.66201 1.8006363e-09 3.1642544e-09 3.0439512e-09 -8.0629661e-10 -338.66201 0 Loop time of 33.618 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.661096014 -338.662007319 -338.662007319 Force two-norm initial, final = 0.569126 8.15609e-12 Force max component initial, final = 0.407913 3.75839e-12 Final line search alpha, max atom move = 1 3.75839e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.743 | 30.743 | 30.743 | 0.0 | 91.45 Neigh | 0.6844 | 0.6844 | 0.6844 | 0.0 | 2.04 Comm | 0.64174 | 0.64174 | 0.64174 | 0.0 | 1.91 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.05 Modify | 0.0023365 | 0.0023365 | 0.0023365 | 0.0 | 0.01 Other | | 1.529 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 741438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741438 -338.72241 -338.72241 -77.90927 331.0946 -173.76587 -391.05655 -338.72241 0 741500 -338.72355 -338.72355 8.3216151 33.13123 -25.236195 17.06981 -338.72355 0 741600 -338.7236 -338.7236 1.5029381 4.353868 -0.38116277 0.53610917 -338.7236 0 741700 -338.7236 -338.7236 -0.17891028 -0.043700528 -0.64775532 0.15472501 -338.7236 0 741800 -338.7236 -338.7236 0.10560944 -0.7048317 0.12279828 0.89886174 -338.7236 0 741900 -338.7236 -338.7236 -0.095186778 -0.075067143 -0.16311671 -0.04737648 -338.7236 0 742000 -338.7236 -338.7236 -0.0011022484 0.017141691 0.0074391033 -0.02788754 -338.7236 0 742100 -338.7236 -338.7236 0.014322006 0.0093979474 0.022692939 0.010875131 -338.7236 0 742200 -338.7236 -338.7236 -0.00019049577 -0.00013151226 -0.00026407688 -0.00017589816 -338.7236 0 742264 -338.7236 -338.7236 -1.8756084e-08 -2.3007205e-08 -1.9578131e-07 1.6252026e-07 -338.7236 0 Loop time of 30.8192 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.722411711 -338.723604039 -338.723604039 Force two-norm initial, final = 0.656936 3.47562e-10 Force max component initial, final = 0.464597 2.32612e-10 Final line search alpha, max atom move = 1 2.32612e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.898 | 27.898 | 27.898 | 0.0 | 90.52 Neigh | 0.87108 | 0.87108 | 0.87108 | 0.0 | 2.83 Comm | 0.68413 | 0.68413 | 0.68413 | 0.0 | 2.22 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 0.01 Other | | 1.363 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 742264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742264 -338.78612 -338.78612 -78.662151 364.58759 -200.09972 -400.47432 -338.78612 0 742300 -338.78733 -338.78733 0.027761633 7.343232 -14.186531 6.9265843 -338.78733 0 742400 -338.78742 -338.78742 -0.35381377 0.57919937 -5.8087352 4.1680945 -338.78742 0 742500 -338.78742 -338.78742 -1.9159632 -2.9478069 -2.6718616 -0.12822126 -338.78742 0 742600 -338.78742 -338.78742 -0.052995321 -0.98597721 0.12549034 0.7015009 -338.78742 0 742700 -338.78742 -338.78742 0.033106059 0.086789369 -0.0017054433 0.014234251 -338.78742 0 742709 -338.78742 -338.78742 0.016382182 -0.0093887338 0.072317273 -0.013781995 -338.78742 0 Loop time of 16.7819 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 = -338.786124376 -338.787423905 -338.787423905 Force two-norm initial, final = 0.700009 0.000106569 Force max component initial, final = 0.475729 8.59143e-05 Final line search alpha, max atom move = 1 8.59143e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.018 | 15.018 | 15.018 | 0.0 | 89.49 Neigh | 0.65279 | 0.65279 | 0.65279 | 0.0 | 3.89 Comm | 0.34156 | 0.34156 | 0.34156 | 0.0 | 2.04 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.768 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742709 -338.84601 -338.84601 -72.249279 374.34143 -218.51328 -372.57599 -338.84601 0 742800 -338.84715 -338.84715 8.5661408 18.573688 -4.226614 11.351348 -338.84715 0 742900 -338.84719 -338.84719 -3.6742545 -4.6470606 -2.4761594 -3.8995434 -338.84719 0 743000 -338.84719 -338.84719 -0.8256569 -1.6881644 -0.16687609 -0.62193018 -338.84719 0 743100 -338.84719 -338.84719 0.24365238 0.66083486 0.071733116 -0.0016108303 -338.84719 0 743200 -338.84719 -338.84719 0.35091873 0.50172626 0.19496298 0.35606695 -338.84719 0 743300 -338.84719 -338.84719 -0.1864149 -0.1930668 -0.20295658 -0.16322131 -338.84719 0 743400 -338.84719 -338.84719 0.12686161 0.21357341 0.23311704 -0.066105613 -338.84719 0 743500 -338.84719 -338.84719 -0.021987105 -0.03236133 0.054710368 -0.088310354 -338.84719 0 743600 -338.84719 -338.84719 0.0026065178 0.03211136 0.0050561926 -0.029348 -338.84719 0 743700 -338.84719 -338.84719 -0.001436221 0.0015661478 -0.00015003196 -0.0057247787 -338.84719 0 743800 -338.84719 -338.84719 -0.017599216 -0.024683881 -0.0086646204 -0.019449146 -338.84719 0 743900 -338.84719 -338.84719 -1.0410562e-06 -2.0636576e-06 -6.9369161e-07 -3.6581949e-07 -338.84719 0 743943 -338.84719 -338.84719 6.6144012e-09 2.3759986e-08 2.4387282e-08 -2.8304065e-08 -338.84719 0 Loop time of 45.89 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.846009338 -338.847186723 -338.847186723 Force two-norm initial, final = 0.691469 7.58991e-11 Force max component initial, final = 0.444633 3.36226e-11 Final line search alpha, max atom move = 1 3.36226e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.487 | 41.487 | 41.487 | 0.0 | 90.40 Neigh | 1.3617 | 1.3617 | 1.3617 | 0.0 | 2.97 Comm | 0.91177 | 0.91177 | 0.91177 | 0.0 | 1.99 Output | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.05 Modify | 0.064473 | 0.064473 | 0.064473 | 0.0 | 0.14 Other | | 2.044 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 743943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743943 -338.89498 -338.89498 -58.87429 355.97669 -228.91484 -303.68471 -338.89498 0 744000 -338.89578 -338.89578 2.3780099 0.88552708 15.995313 -9.7468108 -338.89578 0 744100 -338.89581 -338.89581 -0.64739728 4.3996301 -3.8987099 -2.443112 -338.89581 0 744200 -338.89581 -338.89581 -0.64872847 -0.89866495 -0.59609179 -0.45142867 -338.89581 0 744300 -338.89581 -338.89581 0.55313125 0.24569597 0.66236093 0.75133687 -338.89581 0 744400 -338.89581 -338.89581 -0.1323257 -0.33975123 -0.16887796 0.11165208 -338.89581 0 744500 -338.89581 -338.89581 0.10237432 0.110093 0.10293469 0.094095262 -338.89581 0 744600 -338.89581 -338.89581 0.013653124 0.054589993 0.03549308 -0.049123702 -338.89581 0 744700 -338.89581 -338.89581 0.00896079 0.010692046 0.0098051337 0.00638519 -338.89581 0 744800 -338.89581 -338.89581 -0.00041057064 0.00062218652 -0.002613984 0.00076008551 -338.89581 0 744900 -338.89581 -338.89581 0.0015387806 0.0032157594 0.0029485362 -0.0015479539 -338.89581 0 745000 -338.89581 -338.89581 1.1782621e-05 1.2347708e-05 1.8089207e-05 4.9109478e-06 -338.89581 0 745100 -338.89581 -338.89581 -1.2177338e-07 4.8933496e-07 8.8094754e-07 -1.7356027e-06 -338.89581 0 745128 -338.89581 -338.89581 1.4485461e-08 2.1370607e-08 4.1313423e-08 -1.9227645e-08 -338.89581 0 Loop time of 43.3696 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.894977913 -338.895806917 -338.895806917 Force two-norm initial, final = 0.627933 1.67072e-10 Force max component initial, final = 0.422768 4.90728e-11 Final line search alpha, max atom move = 1 4.90728e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.305 | 40.305 | 40.305 | 0.0 | 92.93 Neigh | 0.34166 | 0.34166 | 0.34166 | 0.0 | 0.79 Comm | 0.72532 | 0.72532 | 0.72532 | 0.0 | 1.67 Output | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.00 Modify | 0.0030499 | 0.0030499 | 0.0030499 | 0.0 | 0.01 Other | | 1.994 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 745128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745128 -338.92577 -338.92577 -36.04336 312.89904 -231.44326 -189.58587 -338.92577 0 745200 -338.92615 -338.92615 4.7700132 9.1502542 -7.1637654 12.323551 -338.92615 0 745300 -338.92616 -338.92616 -0.72377018 -1.6936653 -0.83503179 0.35738657 -338.92616 0 745400 -338.92616 -338.92616 -0.66217137 0.30596144 -1.0290807 -1.2633949 -338.92616 0 745500 -338.92616 -338.92616 -0.017587121 -0.20527942 -0.27670506 0.42922312 -338.92616 0 745600 -338.92616 -338.92616 0.016481339 0.014869369 0.012979657 0.02159499 -338.92616 0 745700 -338.92616 -338.92616 -0.025088727 -0.020521279 -0.026731326 -0.028013575 -338.92616 0 745800 -338.92616 -338.92616 0.0016512202 0.0014322152 0.0019009138 0.0016205315 -338.92616 0 745900 -338.92616 -338.92616 1.0134643e-08 -4.636325e-08 -5.1109548e-08 1.2787673e-07 -338.92616 0 746000 -338.92616 -338.92616 1.3328244e-08 6.4972917e-09 1.4501388e-09 3.20373e-08 -338.92616 0 746055 -338.92616 -338.92616 3.1696171e-09 2.0345546e-09 1.1768313e-09 6.2974656e-09 -338.92616 0 Loop time of 34.2434 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.925769767 -338.926159108 -338.926159108 Force two-norm initial, final = 0.51869 1.46067e-11 Force max component initial, final = 0.371576 7.47894e-12 Final line search alpha, max atom move = 1 7.47894e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.292 | 31.292 | 31.292 | 0.0 | 91.38 Neigh | 0.66479 | 0.66479 | 0.66479 | 0.0 | 1.94 Comm | 0.68849 | 0.68849 | 0.68849 | 0.0 | 2.01 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.05 Other | | 1.579 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 746055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746055 -338.932 -338.932 -5.783943 242.94706 -221.76317 -38.535712 -338.932 0 746100 -338.93209 -338.93209 0.38201373 3.2000001 0.1833801 -2.2373391 -338.93209 0 746200 -338.9321 -338.9321 1.6982613 3.8982853 1.6426791 -0.44618044 -338.9321 0 746300 -338.9321 -338.9321 0.91700001 0.5156898 2.2954443 -0.060134074 -338.9321 0 746400 -338.9321 -338.9321 -0.44049462 -0.38676936 -1.4544616 0.51974708 -338.9321 0 746500 -338.9321 -338.9321 0.33693716 0.29785175 0.37836088 0.33459884 -338.9321 0 746600 -338.9321 -338.9321 0.0055710311 -0.056668795 -0.05585784 0.12923973 -338.9321 0 746700 -338.9321 -338.9321 0.058283838 0.076873352 0.062852142 0.035126019 -338.9321 0 746800 -338.9321 -338.9321 -0.0046155842 -0.020313116 0.018388085 -0.011921721 -338.9321 0 746900 -338.9321 -338.9321 0.00052192214 0.00077379828 -0.002768104 0.0035600721 -338.9321 0 747000 -338.9321 -338.9321 0.00054219931 -5.2552779e-05 -0.0012671667 0.0029463174 -338.9321 0 747005 -338.9321 -338.9321 -0.00022336065 0.0015521375 -0.00052947537 -0.0016927441 -338.9321 0 Loop time of 34.9497 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931997642 -338.932098569 -338.932098569 Force two-norm initial, final = 0.393885 2.82193e-06 Force max component initial, final = 0.288491 2.01007e-06 Final line search alpha, max atom move = 1 2.01007e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.456 | 32.456 | 32.456 | 0.0 | 92.86 Neigh | 0.28082 | 0.28082 | 0.28082 | 0.0 | 0.80 Comm | 0.50767 | 0.50767 | 0.50767 | 0.0 | 1.45 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.07 Other | | 1.682 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 747005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747005 -338.90946 -338.90946 29.568546 151.7225 -202.97641 139.95955 -338.90946 0 747100 -338.90966 -338.90966 0.73465751 -3.0187809 2.6927864 2.529967 -338.90966 0 747200 -338.90966 -338.90966 -0.6932469 -0.80564651 -1.3181715 0.044077278 -338.90966 0 747300 -338.90966 -338.90966 0.39651431 0.69294698 0.29244615 0.20414981 -338.90966 0 747400 -338.90966 -338.90966 -0.10152102 -0.37397418 -0.04071037 0.11012149 -338.90966 0 747500 -338.90966 -338.90966 -0.017600593 -0.0042832463 -0.02761745 -0.020901082 -338.90966 0 747600 -338.90966 -338.90966 0.002021619 0.0013532781 0.0043176771 0.00039390172 -338.90966 0 747665 -338.90966 -338.90966 0.00059584719 -0.00012359561 0.00077466025 0.0011364769 -338.90966 0 Loop time of 24.3405 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.909456806 -338.90966097 -338.90966097 Force two-norm initial, final = 0.347817 2.28349e-06 Force max component initial, final = 0.241021 1.34943e-06 Final line search alpha, max atom move = 1 1.34943e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.375 | 22.375 | 22.375 | 0.0 | 91.92 Neigh | 0.36731 | 0.36731 | 0.36731 | 0.0 | 1.51 Comm | 0.51623 | 0.51623 | 0.51623 | 0.0 | 2.12 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017025 | 0.0017025 | 0.0017025 | 0.0 | 0.01 Other | | 1.08 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747665 -338.85714 -338.85714 64.309588 46.112585 -179.49429 326.31047 -338.85714 0 747700 -338.85792 -338.85792 32.477045 -55.210997 80.820068 71.822066 -338.85792 0 747800 -338.85798 -338.85798 -0.19626174 -0.52802103 -0.056763413 -0.0040007651 -338.85798 0 747900 -338.85799 -338.85799 0.4647839 -0.10081072 1.1634119 0.33175053 -338.85799 0 748000 -338.85799 -338.85799 -0.38813288 -0.32355199 0.096399589 -0.93724623 -338.85799 0 748100 -338.85799 -338.85799 0.19743024 0.39063163 0.11582088 0.085838202 -338.85799 0 748200 -338.85799 -338.85799 0.39228055 0.52721146 0.49675492 0.15287527 -338.85799 0 748300 -338.85799 -338.85799 -0.010447018 0.022908709 0.0026549201 -0.056904683 -338.85799 0 748400 -338.85799 -338.85799 0.0084993645 0.0027462148 0.031759763 -0.0090078848 -338.85799 0 748500 -338.85799 -338.85799 -0.0055473401 -0.00097045841 -0.0090321441 -0.0066394178 -338.85799 0 748600 -338.85799 -338.85799 9.0922287e-05 0.00019116123 6.3542344e-05 1.8063289e-05 -338.85799 0 748700 -338.85799 -338.85799 -9.2201554e-06 -5.0093232e-06 1.7671617e-06 -2.4418305e-05 -338.85799 0 748800 -338.85799 -338.85799 -5.6584261e-09 5.4768621e-08 -5.1589318e-08 -2.0154582e-08 -338.85799 0 748900 -338.85799 -338.85799 -3.0942008e-09 -4.0407142e-09 1.2819376e-09 -6.5238259e-09 -338.85799 0 748985 -338.85799 -338.85799 4.3961143e-10 4.3823615e-10 -5.9694575e-10 1.4775439e-09 -338.85799 0 Loop time of 48.2991 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.857144688 -338.857985905 -338.857985905 Force two-norm initial, final = 0.460934 2.96661e-12 Force max component initial, final = 0.387488 1.75436e-12 Final line search alpha, max atom move = 1 1.75436e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.835 | 44.835 | 44.835 | 0.0 | 92.83 Neigh | 0.41049 | 0.41049 | 0.41049 | 0.0 | 0.85 Comm | 0.79718 | 0.79718 | 0.79718 | 0.0 | 1.65 Output | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.00 Modify | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.05 Other | | 2.232 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748985 -338.77765 -338.77765 98.437896 -60.971178 -148.81396 505.09883 -338.77765 0 749000 -338.77927 -338.77927 8.9522698 -2.9660832 30.19983 -0.37693702 -338.77927 0 749100 -338.77956 -338.77956 3.1439908 -1.1176788 0.8718196 9.6778317 -338.77956 0 749200 -338.77956 -338.77956 -1.0238418 -1.6213355 -1.1858343 -0.26435553 -338.77956 0 749300 -338.77956 -338.77956 -0.26934012 -0.1391004 -0.53414179 -0.13477817 -338.77956 0 749400 -338.77956 -338.77956 -0.068526675 -0.14123548 0.017814224 -0.082158773 -338.77956 0 749406 -338.77956 -338.77956 0.013134431 0.055586919 0.015638157 -0.031821783 -338.77956 0 Loop time of 15.9538 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.777650969 -338.779558816 -338.779558816 Force two-norm initial, final = 0.654721 9.63093e-05 Force max component initial, final = 0.599852 6.60296e-05 Final line search alpha, max atom move = 1 6.60296e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.491 | 14.491 | 14.491 | 0.0 | 90.83 Neigh | 0.54493 | 0.54493 | 0.54493 | 0.0 | 3.42 Comm | 0.31078 | 0.31078 | 0.31078 | 0.0 | 1.95 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.6062 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 749406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749406 -338.67651 -338.67651 126.39992 -157.73089 -118.6462 655.57685 -338.67651 0 749500 -338.6796 -338.6796 9.2188037 6.6393004 17.073578 3.9435326 -338.6796 0 749600 -338.67962 -338.67962 -0.5806197 -0.7874454 -0.90834091 -0.046072778 -338.67962 0 749700 -338.67962 -338.67962 -0.36420662 -0.49522882 -1.2183153 0.62092425 -338.67962 0 749800 -338.67962 -338.67962 -0.00048703861 -0.056192501 0.014940556 0.03979083 -338.67962 0 749900 -338.67962 -338.67962 0.001789473 0.0012148334 0.0055621491 -0.0014085634 -338.67962 0 750000 -338.67962 -338.67962 3.6107856e-05 0.00015932963 6.5036741e-05 -0.0001160428 -338.67962 0 750100 -338.67962 -338.67962 8.9319565e-06 0.00012964308 -1.3424718e-05 -8.9422495e-05 -338.67962 0 750200 -338.67962 -338.67962 1.3835496e-07 1.5931879e-07 4.2210786e-08 2.1353531e-07 -338.67962 0 750300 -338.67962 -338.67962 1.4249172e-08 3.2308226e-08 -2.1948768e-08 3.2388059e-08 -338.67962 0 750367 -338.67962 -338.67962 -3.510944e-09 -5.3585799e-09 -1.8857083e-09 -3.2885437e-09 -338.67962 0 Loop time of 35.9734 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.676508087 -338.679619298 -338.679619298 Force two-norm initial, final = 0.845457 1.66469e-11 Force max component initial, final = 0.778667 6.36701e-12 Final line search alpha, max atom move = 1 6.36701e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.537 | 32.537 | 32.537 | 0.0 | 90.45 Neigh | 0.86614 | 0.86614 | 0.86614 | 0.0 | 2.41 Comm | 0.83888 | 0.83888 | 0.83888 | 0.0 | 2.33 Output | 0.016856 | 0.016856 | 0.016856 | 0.0 | 0.05 Modify | 0.0024767 | 0.0024767 | 0.0024767 | 0.0 | 0.01 Other | | 1.712 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 750367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750367 -338.561 -338.561 148.32002 -233.36545 -87.192659 765.51816 -338.561 0 750400 -338.56479 -338.56479 -60.503159 -4.9597737 -134.33794 -42.21176 -338.56479 0 750500 -338.56509 -338.56509 3.0005561 0.80410532 9.2312045 -1.0336414 -338.56509 0 750600 -338.56509 -338.56509 1.6847592 1.571095 6.3893338 -2.9061511 -338.56509 0 750700 -338.5651 -338.5651 0.36450978 1.8412485 -0.32915615 -0.41856297 -338.5651 0 750800 -338.5651 -338.5651 0.12731542 0.045662442 0.29977076 0.036513059 -338.5651 0 750900 -338.5651 -338.5651 0.018967446 -0.050600486 0.044666363 0.062836461 -338.5651 0 750987 -338.5651 -338.5651 7.5860119e-05 -0.00055583949 -0.00099420741 0.0017776273 -338.5651 0 Loop time of 23.7456 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.560998578 -338.565095889 -338.565095889 Force two-norm initial, final = 0.993058 3.45246e-06 Force max component initial, final = 0.909419 2.11131e-06 Final line search alpha, max atom move = 1 2.11131e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.317 | 21.317 | 21.317 | 0.0 | 89.77 Neigh | 1.0574 | 1.0574 | 1.0574 | 0.0 | 4.45 Comm | 0.49812 | 0.49812 | 0.49812 | 0.0 | 2.10 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.09 Other | | 0.8507 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750987 -338.43874 -338.43874 158.68487 -288.50127 -61.976824 826.53271 -338.43874 0 751000 -338.44255 -338.44255 -39.096898 -37.981415 -84.997077 5.6877972 -338.44255 0 751100 -338.44335 -338.44335 -1.6693603 -9.7412457 -9.383977 14.117142 -338.44335 0 751200 -338.44337 -338.44337 0.35113559 0.86220131 -0.019715032 0.21092049 -338.44337 0 751300 -338.44337 -338.44337 1.3932451 1.5096996 0.14285458 2.5271812 -338.44337 0 751400 -338.44337 -338.44337 0.10587784 -0.91524731 0.19895295 1.0339279 -338.44337 0 751500 -338.44337 -338.44337 -0.0020925191 0.031437016 -0.029189537 -0.0085250367 -338.44337 0 751600 -338.44337 -338.44337 -0.0013515124 -0.0067738956 0.025449141 -0.022729783 -338.44337 0 751675 -338.44337 -338.44337 -0.0059957619 -0.0080206215 0.0010413753 -0.011008039 -338.44337 0 Loop time of 26.8532 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.438740078 -338.443367256 -338.443367256 Force two-norm initial, final = 1.0814 1.86411e-05 Force max component initial, final = 0.982122 1.30774e-05 Final line search alpha, max atom move = 1 1.30774e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.434 | 23.434 | 23.434 | 0.0 | 87.27 Neigh | 1.5307 | 1.5307 | 1.5307 | 0.0 | 5.70 Comm | 0.67215 | 0.67215 | 0.67215 | 0.0 | 2.50 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.01 Other | | 1.214 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751675 -338.31675 -338.31675 161.55267 -318.0841 -39.604811 842.34693 -338.31675 0 751700 -338.3209 -338.3209 38.303063 91.683981 -135.60511 158.83032 -338.3209 0 751800 -338.32139 -338.32139 1.646059 1.402453 6.7927786 -3.2570547 -338.32139 0 751900 -338.3214 -338.3214 -4.9674197 -5.3354865 -5.4953183 -4.0714544 -338.3214 0 752000 -338.3214 -338.3214 -1.0558272 -1.262287 -1.4216115 -0.48358324 -338.3214 0 752100 -338.32141 -338.32141 -0.077612764 -0.13021036 0.33539637 -0.43802431 -338.32141 0 752200 -338.32141 -338.32141 0.013609013 0.090845911 -0.019068169 -0.030950703 -338.32141 0 752300 -338.32141 -338.32141 -0.040180622 -0.047099899 -0.045457619 -0.027984348 -338.32141 0 752400 -338.32141 -338.32141 -0.0010743056 0.00078251514 -0.00094472804 -0.003060704 -338.32141 0 752500 -338.32141 -338.32141 -0.00058610996 -0.00020167345 -0.00059171326 -0.00096494317 -338.32141 0 752600 -338.32141 -338.32141 -5.5330826e-05 -4.0053626e-05 -4.9661675e-05 -7.6277176e-05 -338.32141 0 752670 -338.32141 -338.32141 6.0482582e-05 6.5894394e-05 4.9814449e-05 6.5738903e-05 -338.32141 0 Loop time of 37.9939 on 1 procs for 995 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 = -338.31674878 -338.321405211 -338.321405211 Force two-norm initial, final = 1.10931 1.49729e-07 Force max component initial, final = 1.00116 7.83593e-08 Final line search alpha, max atom move = 1 7.83593e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.734 | 34.734 | 34.734 | 0.0 | 91.42 Neigh | 0.85631 | 0.85631 | 0.85631 | 0.0 | 2.25 Comm | 0.64738 | 0.64738 | 0.64738 | 0.0 | 1.70 Output | 0.021013 | 0.021013 | 0.021013 | 0.0 | 0.06 Modify | 0.002609 | 0.002609 | 0.002609 | 0.0 | 0.01 Other | | 1.733 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 752670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752670 -338.28142 -338.28142 50.359699 -6.8777124 -110.85605 268.81286 -338.28142 0 752700 -338.28186 -338.28186 4.5725556 7.110306 3.2969228 3.3104382 -338.28186 0 752800 -338.2819 -338.2819 -0.69999982 0.059740886 -3.5795682 1.4198278 -338.2819 0 752900 -338.2819 -338.2819 -0.034959113 0.19622704 -0.11175314 -0.18935124 -338.2819 0 752990 -338.2819 -338.2819 -0.0012371315 0.009480768 0.00095301265 -0.014145175 -338.2819 0 Loop time of 12.5632 on 1 procs for 320 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 = -338.281423526 -338.281900986 -338.281900986 Force two-norm initial, final = 0.357643 2.71332e-05 Force max component initial, final = 0.319575 1.68153e-05 Final line search alpha, max atom move = 1 1.68153e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 92.18 Neigh | 0.3581 | 0.3581 | 0.3581 | 0.0 | 2.85 Comm | 0.19392 | 0.19392 | 0.19392 | 0.0 | 1.54 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.4291 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752990 -338.15782 -338.15782 161.12601 -319.80166 -39.446399 842.62608 -338.15782 0 753000 -338.16135 -338.16135 34.059785 43.172092 12.080208 46.927056 -338.16135 0 753100 -338.16229 -338.16229 -6.796946 -2.3142207 -11.825524 -6.2510936 -338.16229 0 753200 -338.1623 -338.1623 1.493088 1.7470911 2.7287399 0.0034330352 -338.1623 0 753300 -338.1623 -338.1623 0.87839565 2.2369605 0.62922416 -0.23099766 -338.1623 0 753400 -338.1623 -338.1623 0.17874878 0.11126953 -0.087245634 0.51222246 -338.1623 0 753500 -338.1623 -338.1623 0.32358101 0.39668869 0.31074621 0.26330812 -338.1623 0 753600 -338.1623 -338.1623 -0.11554694 -0.01394656 -0.075697073 -0.25699719 -338.1623 0 753700 -338.1623 -338.1623 0.00026769306 -0.0011676001 0.00019100224 0.001779677 -338.1623 0 753800 -338.1623 -338.1623 0.042663621 0.079386949 0.038189644 0.01041427 -338.1623 0 753836 -338.1623 -338.1623 0.050953743 0.058064826 -0.0052485753 0.10004498 -338.1623 0 Loop time of 33.7918 on 1 procs for 846 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 = -338.157817535 -338.162300247 -338.162300247 Force two-norm initial, final = 1.10964 0.000153427 Force max component initial, final = 1.00183 0.000118926 Final line search alpha, max atom move = 1 0.000118926 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.759 | 30.759 | 30.759 | 0.0 | 91.03 Neigh | 0.97882 | 0.97882 | 0.97882 | 0.0 | 2.90 Comm | 0.61711 | 0.61711 | 0.61711 | 0.0 | 1.83 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.022993 | 0.022993 | 0.022993 | 0.0 | 0.07 Other | | 1.413 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 753836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753836 -338.05058 -338.05058 143.86256 -306.57888 -27.249354 765.41591 -338.05058 0 753900 -338.05416 -338.05416 -6.3651744 -2.1973516 -11.732905 -5.1652662 -338.05416 0 754000 -338.05422 -338.05422 -1.2331515 -0.27330041 -4.3525817 0.92642743 -338.05422 0 754100 -338.05423 -338.05423 0.57971013 1.2402624 -1.9321314 2.4309995 -338.05423 0 754200 -338.05423 -338.05423 -0.19026777 -0.45251701 -0.12519785 0.0069115613 -338.05423 0 754300 -338.05423 -338.05423 0.35265646 0.44439323 0.35813999 0.25543616 -338.05423 0 754400 -338.05423 -338.05423 0.18042807 0.17730896 0.10917659 0.25479866 -338.05423 0 754500 -338.05423 -338.05423 -0.0012700959 -0.070071105 -0.00012760933 0.066388427 -338.05423 0 754600 -338.05423 -338.05423 -0.025462345 -0.066253331 0.0062146894 -0.016348393 -338.05423 0 754700 -338.05423 -338.05423 -0.011100246 -0.036111855 -0.00064639759 0.0034575144 -338.05423 0 754777 -338.05423 -338.05423 0.001356948 0.0020816051 0.00038052128 0.0016087176 -338.05423 0 Loop time of 35.3109 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.050577163 -338.054225961 -338.054225961 Force two-norm initial, final = 1.01428 3.19389e-06 Force max component initial, final = 0.910273 2.47672e-06 Final line search alpha, max atom move = 1 2.47672e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.852 | 31.852 | 31.852 | 0.0 | 90.21 Neigh | 0.9992 | 0.9992 | 0.9992 | 0.0 | 2.83 Comm | 0.89152 | 0.89152 | 0.89152 | 0.0 | 2.52 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.05 Other | | 1.549 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 96 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 : 754777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754777 -337.95845 -337.95845 125.69788 -271.80085 -17.621223 666.51571 -337.95845 0 754800 -337.96085 -337.96085 -0.67454217 1.1524165 6.0127074 -9.1887503 -337.96085 0 754900 -337.96115 -337.96115 -0.1271568 6.9186458 -4.3836113 -2.9165049 -337.96115 0 755000 -337.96116 -337.96116 0.21437581 0.19970807 0.60823807 -0.16481872 -337.96116 0 755100 -337.96116 -337.96116 0.82247676 0.77765888 0.52174778 1.1680236 -337.96116 0 755200 -337.96116 -337.96116 -0.075497571 0.064080135 -0.039008497 -0.25156435 -337.96116 0 755300 -337.96116 -337.96116 -0.0043519436 -0.011749656 -0.0082121687 0.0069059935 -337.96116 0 755400 -337.96116 -337.96116 -0.00012013307 0.0012027032 0.0018487059 -0.0034118083 -337.96116 0 755500 -337.96116 -337.96116 -0.00036248651 -0.00024326767 -0.00063562979 -0.00020856207 -337.96116 0 755600 -337.96116 -337.96116 -7.7092769e-07 -8.5888409e-07 -9.1542236e-07 -5.3847663e-07 -337.96116 0 755700 -337.96116 -337.96116 1.7012828e-08 3.58569e-08 6.0638559e-08 -4.5456974e-08 -337.96116 0 755712 -337.96116 -337.96116 1.3976294e-08 4.2349524e-08 1.4427805e-09 -1.8634214e-09 -337.96116 0 Loop time of 34.6379 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.958447929 -337.961158427 -337.961158427 Force two-norm initial, final = 0.884699 5.16743e-11 Force max component initial, final = 0.792848 5.03971e-11 Final line search alpha, max atom move = 1 5.03971e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.572 | 31.572 | 31.572 | 0.0 | 91.15 Neigh | 0.83726 | 0.83726 | 0.83726 | 0.0 | 2.42 Comm | 0.61242 | 0.61242 | 0.61242 | 0.0 | 1.77 Output | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.06 Modify | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 0.01 Other | | 1.593 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755712 -337.88382 -337.88382 100.47396 -227.97379 -11.112342 540.50801 -337.88382 0 755800 -337.88558 -337.88558 7.4837789 -12.043509 22.513733 11.981113 -337.88558 0 755900 -337.8856 -337.8856 -0.88002278 -1.6534658 0.50109212 -1.4876946 -337.8856 0 756000 -337.8856 -337.8856 0.26275531 -0.80061147 0.55517263 1.0337048 -337.8856 0 756100 -337.8856 -337.8856 -0.15948754 0.80425991 -0.60844069 -0.67428185 -337.8856 0 756200 -337.8856 -337.8856 0.23768522 0.13001324 0.53447417 0.048568255 -337.8856 0 756300 -337.8856 -337.8856 0.078102378 -0.021938357 0.09416114 0.16208435 -337.8856 0 756400 -337.8856 -337.8856 0.045959455 0.082740855 0.068721202 -0.013583691 -337.8856 0 756434 -337.8856 -337.8856 0.026714402 0.048649051 -0.0075529704 0.039047125 -337.8856 0 Loop time of 26.8174 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 = -337.883821518 -337.885601036 -337.885601036 Force two-norm initial, final = 0.720813 7.87233e-05 Force max component initial, final = 0.643096 5.79017e-05 Final line search alpha, max atom move = 1 5.79017e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.346 | 24.346 | 24.346 | 0.0 | 90.78 Neigh | 0.59387 | 0.59387 | 0.59387 | 0.0 | 2.21 Comm | 0.51832 | 0.51832 | 0.51832 | 0.0 | 1.93 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.01 Other | | 1.357 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 756434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756434 -337.82835 -337.82835 74.573472 -173.1694 -6.12702 403.01684 -337.82835 0 756500 -337.82931 -337.82931 15.762314 4.1208841 -2.8599459 46.026004 -337.82931 0 756600 -337.82934 -337.82934 0.15974256 0.12373603 0.014916413 0.34057525 -337.82934 0 756700 -337.82934 -337.82934 -0.29132649 -0.35596539 -0.6620763 0.14406221 -337.82934 0 756800 -337.82934 -337.82934 0.0080684413 -0.025265394 0.058986726 -0.0095160085 -337.82934 0 756900 -337.82934 -337.82934 0.042306373 0.1077488 0.0013668356 0.017803483 -337.82934 0 757000 -337.82934 -337.82934 0.0010562477 0.0047802511 0.00069883568 -0.0023103437 -337.82934 0 757100 -337.82934 -337.82934 0.0010252645 0.0023464875 0.0022752255 -0.0015459194 -337.82934 0 757200 -337.82934 -337.82934 -1.8369557e-07 3.4863434e-07 8.7471742e-07 -1.7744385e-06 -337.82934 0 757202 -337.82934 -337.82934 2.1804521e-07 2.0338602e-05 -1.6984762e-05 -2.6997036e-06 -337.82934 0 Loop time of 28.7392 on 1 procs for 768 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 = -337.828351392 -337.829340463 -337.829340463 Force two-norm initial, final = 0.538869 3.36329e-08 Force max component initial, final = 0.479594 2.42091e-08 Final line search alpha, max atom move = 1 2.42091e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.267 | 26.267 | 26.267 | 0.0 | 91.40 Neigh | 0.64851 | 0.64851 | 0.64851 | 0.0 | 2.26 Comm | 0.51211 | 0.51211 | 0.51211 | 0.0 | 1.78 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.07 Modify | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 0.01 Other | | 1.289 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757202 -337.79314 -337.79314 47.416844 -110.35077 -3.3523217 255.95362 -337.79314 0 757300 -337.79354 -337.79354 -5.2564458 -4.2430222 -10.687011 -0.83930416 -337.79354 0 757400 -337.79355 -337.79355 -0.1848311 -0.36634965 0.24923816 -0.43738182 -337.79355 0 757500 -337.79355 -337.79355 -0.022582505 -0.078396124 0.21121593 -0.20056732 -337.79355 0 757600 -337.79355 -337.79355 0.31890889 0.40763881 0.31561821 0.23346964 -337.79355 0 757700 -337.79355 -337.79355 0.0061286989 -0.0082866619 0.017029073 0.0096436856 -337.79355 0 757766 -337.79355 -337.79355 0.019240984 -0.010772228 0.03001699 0.03847819 -337.79355 0 Loop time of 21.1039 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.793141681 -337.793546882 -337.793546882 Force two-norm initial, final = 0.342549 7.66275e-05 Force max component initial, final = 0.304628 4.57937e-05 Final line search alpha, max atom move = 1 4.57937e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 91.01 Neigh | 0.56379 | 0.56379 | 0.56379 | 0.0 | 2.67 Comm | 0.24363 | 0.24363 | 0.24363 | 0.0 | 1.15 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 1.089 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76374 ave 76374 max 76374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76374 Ave neighs/atom = 658.397 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 : 757766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757766 -337.77883 -337.77883 18.847428 -45.989678 -1.1931084 103.72507 -337.77883 0 757800 -337.7789 -337.7789 -1.7882853 -8.034799 6.6036455 -3.9337023 -337.7789 0 757900 -337.7789 -337.7789 0.75538293 2.5676222 -0.031456211 -0.27001715 -337.7789 0 758000 -337.7789 -337.7789 -0.13217562 -0.59882994 -1.15533 1.3576331 -337.7789 0 758100 -337.7789 -337.7789 0.36824179 0.055669279 -0.19816921 1.2472253 -337.7789 0 758200 -337.7789 -337.7789 -0.038980087 0.41839618 -0.30194834 -0.2333881 -337.7789 0 758300 -337.7789 -337.7789 -0.058250457 -0.08357819 -0.078435096 -0.012738086 -337.7789 0 758400 -337.7789 -337.7789 0.00014907812 -0.0017919082 0.018364831 -0.016125689 -337.7789 0 758500 -337.7789 -337.7789 -0.0081833329 -0.020191478 0.0056009354 -0.0099594557 -337.7789 0 758501 -337.7789 -337.7789 0.0098757823 -0.0078621464 0.0056273539 0.031862139 -337.7789 0 Loop time of 27.6191 on 1 procs for 735 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 = -337.778828607 -337.778904827 -337.778904827 Force two-norm initial, final = 0.140034 4.03286e-05 Force max component initial, final = 0.123461 3.79239e-05 Final line search alpha, max atom move = 1 3.79239e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 92.95 Neigh | 0.14494 | 0.14494 | 0.14494 | 0.0 | 0.52 Comm | 0.45489 | 0.45489 | 0.45489 | 0.0 | 1.65 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.01 Other | | 1.346 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76370 ave 76370 max 76370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76370 Ave neighs/atom = 658.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758501 -337.78565 -337.78565 -9.8652727 18.982781 0.36071144 -48.939311 -337.78565 0 758600 -337.78567 -337.78567 0.94269675 -0.36610536 1.8848036 1.309392 -337.78567 0 758700 -337.78568 -337.78568 0.40089976 -0.35802984 0.19156043 1.3691687 -337.78568 0 758800 -337.78568 -337.78568 -0.057244744 -0.77452181 -0.13728087 0.74006845 -337.78568 0 758900 -337.78568 -337.78568 0.39619615 -0.063411358 0.64602814 0.60597166 -337.78568 0 759000 -337.78568 -337.78568 0.10955331 0.1040413 0.1022878 0.12233084 -337.78568 0 759100 -337.78568 -337.78568 0.011452188 0.040104785 -0.014325608 0.0085773867 -337.78568 0 759200 -337.78568 -337.78568 0.035364709 0.035350595 0.037784538 0.032958995 -337.78568 0 759287 -337.78568 -337.78568 -0.020570409 -0.011057872 -0.021742561 -0.028910793 -337.78568 0 Loop time of 29.8272 on 1 procs for 786 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 = -337.785650678 -337.785675758 -337.785675758 Force two-norm initial, final = 0.0659343 5.47513e-05 Force max component initial, final = 0.0582531 3.44131e-05 Final line search alpha, max atom move = 1 3.44131e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 93.43 Neigh | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.59 Comm | 0.49885 | 0.49885 | 0.49885 | 0.0 | 1.67 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.08 Other | | 1.261 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 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 : 759287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759287 -337.81351 -337.81351 -37.945569 82.602436 1.9368637 -198.37601 -337.81351 0 759300 -337.8137 -337.8137 -11.078991 11.569762 -27.018337 -17.788397 -337.8137 0 759400 -337.81375 -337.81375 0.2822057 -7.7146683 8.3160556 0.24522978 -337.81375 0 759500 -337.81376 -337.81376 0.38401259 0.91429189 -1.7855667 2.0233126 -337.81376 0 759600 -337.81376 -337.81376 -1.1546212 -0.39500362 -2.8819543 -0.18690554 -337.81376 0 759700 -337.81376 -337.81376 0.17985874 -0.055793768 0.37223627 0.2231337 -337.81376 0 759800 -337.81376 -337.81376 0.0053170646 -0.013045736 0.0031844437 0.025812486 -337.81376 0 759900 -337.81376 -337.81376 0.030497446 0.053125431 0.04439911 -0.0060322031 -337.81376 0 759967 -337.81376 -337.81376 0.004521663 -0.0044493305 0.0091601088 0.0088542106 -337.81376 0 Loop time of 27.0136 on 1 procs for 680 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 = -337.813505544 -337.813756791 -337.813756791 Force two-norm initial, final = 0.264229 1.66007e-05 Force max component initial, final = 0.236125 1.09027e-05 Final line search alpha, max atom move = 1 1.09027e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.654 | 24.654 | 24.654 | 0.0 | 91.27 Neigh | 0.65609 | 0.65609 | 0.65609 | 0.0 | 2.43 Comm | 0.5153 | 0.5153 | 0.5153 | 0.0 | 1.91 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 0.01 Other | | 1.186 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759967 -337.86189 -337.86189 -63.156146 145.92833 5.6663899 -341.06316 -337.86189 0 760000 -337.86255 -337.86255 -3.5541162 -1.6582254 4.9417668 -13.94589 -337.86255 0 760100 -337.86262 -337.86262 3.9407674 4.3287569 7.216895 0.27665025 -337.86262 0 760200 -337.86262 -337.86262 0.58807022 -0.44590919 -0.096598249 2.3067181 -337.86262 0 760300 -337.86262 -337.86262 -0.86831332 -0.60625077 -0.39682855 -1.6018606 -337.86262 0 760400 -337.86262 -337.86262 0.038691442 0.025761635 -0.0096399887 0.09995268 -337.86262 0 760500 -337.86262 -337.86262 0.11013085 0.24177065 0.00410957 0.084512332 -337.86262 0 760600 -337.86262 -337.86262 0.073341458 0.021354568 -0.1119482 0.31061801 -337.86262 0 760700 -337.86262 -337.86262 0.011129196 0.081616136 -0.044201853 -0.0040266947 -337.86262 0 760800 -337.86262 -337.86262 0.030878717 0.15359858 -0.11901589 0.058053461 -337.86262 0 760900 -337.86262 -337.86262 0.0083236877 0.0086449297 0.0073660574 0.0089600759 -337.86262 0 761000 -337.86262 -337.86262 8.6037319e-05 -0.0023671832 -0.00020195437 0.0028272495 -337.86262 0 761100 -337.86262 -337.86262 -0.00040249455 -0.00043325409 -0.00031064235 -0.0004635872 -337.86262 0 761179 -337.86262 -337.86262 -0.00064563326 0.00015019915 -0.00087539213 -0.0012117068 -337.86262 0 Loop time of 48.0034 on 1 procs for 1212 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 = -337.861887719 -337.862619912 -337.862619912 Force two-norm initial, final = 0.455723 1.82457e-06 Force max component initial, final = 0.405936 1.44227e-06 Final line search alpha, max atom move = 1 1.44227e-06 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.931 | 43.931 | 43.931 | 0.0 | 91.52 Neigh | 0.92665 | 0.92665 | 0.92665 | 0.0 | 1.93 Comm | 0.984 | 0.984 | 0.984 | 0.0 | 2.05 Output | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.00 Modify | 0.01952 | 0.01952 | 0.01952 | 0.0 | 0.04 Other | | 2.141 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 761179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761179 -337.92986 -337.92986 -87.029125 202.24946 9.7321316 -473.06897 -337.92986 0 761200 -337.93106 -337.93106 23.261173 2.6912871 28.698962 38.393269 -337.93106 0 761300 -337.93128 -337.93128 -3.8020877 -14.039152 -1.6640722 4.2969607 -337.93128 0 761400 -337.93129 -337.93129 -0.023641523 -0.17174709 -0.31533637 0.41615889 -337.93129 0 761500 -337.93129 -337.93129 -0.1727973 -0.091500893 0.2231173 -0.6500083 -337.93129 0 761600 -337.93129 -337.93129 0.082522883 -0.10769648 0.32206395 0.033201175 -337.93129 0 761700 -337.93129 -337.93129 0.024070672 0.13776587 -0.06797047 0.0024166182 -337.93129 0 761800 -337.93129 -337.93129 0.00095372224 -0.083471261 0.11772875 -0.031396323 -337.93129 0 761900 -337.93129 -337.93129 0.031903957 0.084365053 -0.017123014 0.028469832 -337.93129 0 762000 -337.93129 -337.93129 0.0030401809 0.002183773 0.00086641683 0.006070353 -337.93129 0 762100 -337.93129 -337.93129 0.0014655102 0.0007463807 -0.0014315835 0.0050817334 -337.93129 0 762200 -337.93129 -337.93129 0.00095059684 -0.00027827714 -0.0037558231 0.0068858908 -337.93129 0 762300 -337.93129 -337.93129 3.4893438e-07 5.3430626e-06 -4.3716078e-06 7.5348381e-08 -337.93129 0 762400 -337.93129 -337.93129 -1.6790008e-09 1.9567593e-09 -4.7857144e-10 -6.5151902e-09 -337.93129 0 762444 -337.93129 -337.93129 1.0282519e-09 -5.9725661e-09 -2.5727602e-09 1.1630082e-08 -337.93129 0 Loop time of 50.0749 on 1 procs for 1265 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 = -337.929859704 -337.931285759 -337.931285759 Force two-norm initial, final = 0.632055 1.78292e-11 Force max component initial, final = 0.562985 1.38418e-11 Final line search alpha, max atom move = 1 1.38418e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.995 | 45.995 | 45.995 | 0.0 | 91.85 Neigh | 0.94013 | 0.94013 | 0.94013 | 0.0 | 1.88 Comm | 0.82726 | 0.82726 | 0.82726 | 0.0 | 1.65 Output | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.00 Modify | 0.0033467 | 0.0033467 | 0.0033467 | 0.0 | 0.01 Other | | 2.309 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762444 -338.01595 -338.01595 -110.66131 245.81725 14.690823 -592.492 -338.01595 0 762500 -338.01813 -338.01813 -37.478485 1.3375048 -34.824638 -78.948323 -338.01813 0 762600 -338.01821 -338.01821 -1.4952622 -0.29121769 -1.8665294 -2.3280396 -338.01821 0 762700 -338.01822 -338.01822 -0.84931427 -0.14946533 -2.0686183 -0.32985923 -338.01822 0 762800 -338.01822 -338.01822 0.021735662 0.13151977 -0.059521928 -0.0067908519 -338.01822 0 762900 -338.01822 -338.01822 -0.065538776 -0.12820335 -0.011817459 -0.056595515 -338.01822 0 762916 -338.01822 -338.01822 -0.012769122 -0.043970631 0.022285718 -0.016622453 -338.01822 0 Loop time of 19.5139 on 1 procs for 472 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 = -338.015945099 -338.018217229 -338.018217229 Force two-norm initial, final = 0.788284 8.60764e-05 Force max component initial, final = 0.704994 5.22998e-05 Final line search alpha, max atom move = 1 5.22998e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 88.62 Neigh | 0.93536 | 0.93536 | 0.93536 | 0.0 | 4.79 Comm | 0.40974 | 0.40974 | 0.40974 | 0.0 | 2.10 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.09 Other | | 0.8586 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 762916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762916 -338.11803 -338.11803 -129.60664 280.25445 24.369784 -693.44415 -338.11803 0 763000 -338.12106 -338.12106 11.43809 22.098572 49.486437 -37.270739 -338.12106 0 763100 -338.1212 -338.1212 -1.6197784 -0.4159591 1.3252673 -5.7686433 -338.1212 0 763200 -338.1212 -338.1212 0.74469261 0.18635882 1.0629683 0.98475072 -338.1212 0 763300 -338.1212 -338.1212 -1.6895581 -1.4296522 -1.1034693 -2.535553 -338.1212 0 763400 -338.1212 -338.1212 0.090066871 0.074600963 0.11174587 0.083853775 -338.1212 0 763500 -338.1212 -338.1212 -0.017992905 -0.034838371 -0.018283115 -0.00085722985 -338.1212 0 763600 -338.1212 -338.1212 -0.00059326362 -0.0021487312 -0.0018654693 0.0022344096 -338.1212 0 763700 -338.1212 -338.1212 -2.7082075e-09 -3.5479201e-08 1.2399391e-08 1.4955188e-08 -338.1212 0 763800 -338.1212 -338.1212 -7.2997983e-09 -1.4136486e-08 -3.8077066e-09 -3.9552022e-09 -338.1212 0 763860 -338.1212 -338.1212 3.777522e-11 -1.2830178e-09 2.3333493e-11 1.3730099e-09 -338.1212 0 Loop time of 38.4902 on 1 procs for 944 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 = -338.118030265 -338.121199573 -338.121199573 Force two-norm initial, final = 0.919574 4.50502e-12 Force max component initial, final = 0.824948 1.63362e-12 Final line search alpha, max atom move = 1 1.63362e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.219 | 34.219 | 34.219 | 0.0 | 88.90 Neigh | 1.9224 | 1.9224 | 1.9224 | 0.0 | 4.99 Comm | 0.83646 | 0.83646 | 0.83646 | 0.0 | 2.17 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 0.01 Other | | 1.509 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 142 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 : 763860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763860 -338.23312 -338.23312 -145.27434 298.44658 35.15667 -769.42627 -338.23312 0 763900 -338.23676 -338.23676 -3.7398915 -7.8308655 33.046854 -36.435663 -338.23676 0 764000 -338.23712 -338.23712 -8.1405718 -10.059551 -12.041352 -2.3208127 -338.23712 0 764100 -338.23712 -338.23712 -0.82112525 -1.8881772 -4.7402717 4.1650731 -338.23712 0 764200 -338.23712 -338.23712 1.0478902 2.4000829 1.3884374 -0.64484975 -338.23712 0 764300 -338.23712 -338.23712 0.49586199 0.10152185 0.055997598 1.3300665 -338.23712 0 764400 -338.23712 -338.23712 0.078527396 -0.044706402 -0.060682504 0.34097109 -338.23712 0 764500 -338.23712 -338.23712 0.042594319 0.057122284 -0.013547429 0.084208104 -338.23712 0 764600 -338.23712 -338.23712 0.088202038 0.078714132 0.12292725 0.062964731 -338.23712 0 764700 -338.23712 -338.23712 0.0003042657 0.0011995891 0.0010105149 -0.0012973069 -338.23712 0 764732 -338.23712 -338.23712 0.0010078199 0.0014068055 0.0014023426 0.0002143115 -338.23712 0 Loop time of 34.9207 on 1 procs for 872 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.233123264 -338.237124416 -338.237124416 Force two-norm initial, final = 1.01557 2.67901e-06 Force max component initial, final = 0.915126 1.67236e-06 Final line search alpha, max atom move = 1 1.67236e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.406 | 31.406 | 31.406 | 0.0 | 89.94 Neigh | 1.1422 | 1.1422 | 1.1422 | 0.0 | 3.27 Comm | 0.75897 | 0.75897 | 0.75897 | 0.0 | 2.17 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.01 Other | | 1.611 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764732 -338.35724 -338.35724 -154.40619 299.8151 51.012764 -814.04643 -338.35724 0 764800 -338.36158 -338.36158 27.170704 86.201206 6.8322085 -11.521303 -338.36158 0 764900 -338.36183 -338.36183 -2.9005761 6.5141486 -6.167975 -9.0479018 -338.36183 0 765000 -338.36185 -338.36185 -0.46498584 -0.64299848 -0.10429285 -0.64766621 -338.36185 0 765100 -338.36185 -338.36185 0.17829303 0.23419658 0.17878023 0.12190228 -338.36185 0 765200 -338.36185 -338.36185 0.014462285 0.011184169 -0.0033839159 0.0355866 -338.36185 0 765247 -338.36185 -338.36185 0.0079776733 -0.0030063954 0.0017504505 0.025188965 -338.36185 0 Loop time of 21.7772 on 1 procs for 515 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 = -338.357239311 -338.36184644 -338.36184644 Force two-norm initial, final = 1.06917 4.27286e-05 Force max component initial, final = 0.967947 2.9957e-05 Final line search alpha, max atom move = 1 2.9957e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.808 | 18.808 | 18.808 | 0.0 | 86.36 Neigh | 1.5741 | 1.5741 | 1.5741 | 0.0 | 7.23 Comm | 0.49379 | 0.49379 | 0.49379 | 0.0 | 2.27 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.10 Other | | 0.8794 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 142 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 : 765247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765247 -338.48514 -338.48514 -158.50762 280.51162 69.478295 -825.51278 -338.48514 0 765300 -338.48962 -338.48962 -12.525358 -41.728456 -10.757837 14.910218 -338.48962 0 765400 -338.48999 -338.48999 0.15320536 -0.60871959 -1.122276 2.1906116 -338.48999 0 765500 -338.49001 -338.49001 -0.56163273 -1.9770387 -2.7684365 3.060577 -338.49001 0 765600 -338.49001 -338.49001 -0.55601608 -0.2781195 0.796331 -2.1862597 -338.49001 0 765700 -338.49001 -338.49001 -0.020626616 0.010474453 -0.075146043 0.0027917427 -338.49001 0 765800 -338.49001 -338.49001 -0.0043801651 -0.010245542 0.0019116142 -0.0048065669 -338.49001 0 765900 -338.49001 -338.49001 6.7317631e-05 -0.00070335243 0.0013218728 -0.00041656749 -338.49001 0 765954 -338.49001 -338.49001 -1.2337385e-05 3.012103e-05 -3.3863408e-05 -3.3269778e-05 -338.49001 0 Loop time of 29.0635 on 1 procs for 707 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 = -338.485143717 -338.49000592 -338.49000592 Force two-norm initial, final = 1.07691 2.16647e-07 Force max component initial, final = 0.98132 4.26143e-08 Final line search alpha, max atom move = 1 4.26143e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.837 | 25.837 | 25.837 | 0.0 | 88.90 Neigh | 1.2949 | 1.2949 | 1.2949 | 0.0 | 4.46 Comm | 0.80043 | 0.80043 | 0.80043 | 0.0 | 2.75 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.08 Other | | 1.108 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765954 -338.61053 -338.61053 -152.78435 239.57156 94.839884 -792.76449 -338.61053 0 766000 -338.61474 -338.61474 53.310977 119.9395 65.159559 -25.166126 -338.61474 0 766100 -338.61515 -338.61515 -2.4722653 4.2722322 -19.48668 7.7976519 -338.61515 0 766200 -338.61516 -338.61516 -0.13748921 -0.82276327 -0.00049578253 0.41079143 -338.61516 0 766300 -338.61516 -338.61516 -1.8366045 -2.1482242 -1.6872362 -1.674353 -338.61516 0 766400 -338.61516 -338.61516 0.060792233 -0.048445972 -0.23011123 0.4609339 -338.61516 0 766500 -338.61516 -338.61516 -0.17049335 -0.22345278 -0.15849945 -0.12952781 -338.61516 0 766600 -338.61516 -338.61516 -0.073167443 -0.077611429 -0.085801305 -0.056089594 -338.61516 0 766700 -338.61516 -338.61516 -0.0094743473 0.068973092 -0.068996845 -0.028399289 -338.61516 0 766747 -338.61516 -338.61516 0.00088945412 0.00043353963 0.00098653232 0.0012482904 -338.61516 0 Loop time of 32.3236 on 1 procs for 793 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 = -338.610533725 -338.615160374 -338.615160374 Force two-norm initial, final = 1.02751 2.1128e-06 Force max component initial, final = 0.94214 1.48384e-06 Final line search alpha, max atom move = 1 1.48384e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.122 | 29.122 | 29.122 | 0.0 | 90.09 Neigh | 1.5212 | 1.5212 | 1.5212 | 0.0 | 4.71 Comm | 0.63146 | 0.63146 | 0.63146 | 0.0 | 1.95 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 1.047 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 766747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766747 -338.72616 -338.72616 -139.96838 176.34971 122.92048 -719.17534 -338.72616 0 766800 -338.72984 -338.72984 -37.828441 -11.837191 -49.839915 -51.808218 -338.72984 0 766900 -338.73006 -338.73006 6.8673757 2.8060169 6.9865206 10.809589 -338.73006 0 767000 -338.73006 -338.73006 -1.763677 -1.7954493 -3.5646437 0.069062062 -338.73006 0 767100 -338.73007 -338.73007 0.9404311 -6.7046636 4.5120543 5.0139026 -338.73007 0 767200 -338.73007 -338.73007 -0.078591109 -0.057841856 -0.77472984 0.59679837 -338.73007 0 767300 -338.73007 -338.73007 -0.091109002 -0.078736775 0.23789314 -0.43248337 -338.73007 0 767400 -338.73007 -338.73007 0.0039127358 -0.013861817 -0.14799039 0.17359041 -338.73007 0 767471 -338.73007 -338.73007 -0.0013984391 0.015862274 0.049541233 -0.069598825 -338.73007 0 Loop time of 29.603 on 1 procs for 724 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.726160108 -338.730065899 -338.730065899 Force two-norm initial, final = 0.92616 0.000115923 Force max component initial, final = 0.854473 8.27113e-05 Final line search alpha, max atom move = 1 8.27113e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.276 | 26.276 | 26.276 | 0.0 | 88.76 Neigh | 1.2494 | 1.2494 | 1.2494 | 0.0 | 4.22 Comm | 0.71255 | 0.71255 | 0.71255 | 0.0 | 2.41 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.01 Other | | 1.363 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 767471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767471 -338.82454 -338.82454 -118.5105 92.897476 155.82404 -604.25301 -338.82454 0 767500 -338.82705 -338.82705 -83.908751 -73.416799 -158.83265 -19.476801 -338.82705 0 767600 -338.82735 -338.82735 7.5173618 -11.593459 15.617016 18.528529 -338.82735 0 767700 -338.82735 -338.82735 0.67352127 2.4453105 -1.2178672 0.79312058 -338.82735 0 767800 -338.82736 -338.82736 0.35046056 -1.1593564 -0.46004276 2.6707809 -338.82736 0 767900 -338.82736 -338.82736 -0.17258305 -0.36136502 0.059328497 -0.21571264 -338.82736 0 768000 -338.82736 -338.82736 -0.25795035 -0.29483816 -0.14258044 -0.33643246 -338.82736 0 768100 -338.82736 -338.82736 0.018157524 -0.054483499 0.018385 0.09057107 -338.82736 0 768200 -338.82736 -338.82736 -0.0036690492 -0.0097764154 -0.0022190355 0.00098830337 -338.82736 0 768300 -338.82736 -338.82736 -3.3747185e-08 1.1165575e-06 -7.2216439e-07 -4.9563464e-07 -338.82736 0 768344 -338.82736 -338.82736 2.433688e-08 -5.3228058e-08 8.7918455e-08 3.8320243e-08 -338.82736 0 Loop time of 35.3809 on 1 procs for 873 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 = -338.824538789 -338.827355611 -338.827355611 Force two-norm initial, final = 0.778751 1.55138e-10 Force max component initial, final = 0.717774 1.04409e-10 Final line search alpha, max atom move = 1 1.04409e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.118 | 32.118 | 32.118 | 0.0 | 90.78 Neigh | 1.0826 | 1.0826 | 1.0826 | 0.0 | 3.06 Comm | 0.58251 | 0.58251 | 0.58251 | 0.0 | 1.65 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.01 Other | | 1.595 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768344 -338.89903 -338.89903 -87.028505 -4.0666919 189.95916 -446.97798 -338.89903 0 768400 -338.90054 -338.90054 -6.597406 -9.0646464 -9.1087461 -1.6188256 -338.90054 0 768500 -338.90064 -338.90064 1.5027656 3.0952969 1.1964514 0.21654847 -338.90064 0 768600 -338.90064 -338.90064 -0.46241543 -1.3276562 -0.44493439 0.38534427 -338.90064 0 768700 -338.90064 -338.90064 0.68398602 -0.49762204 0.51696055 2.0326196 -338.90064 0 768800 -338.90064 -338.90064 0.066842454 -0.048635765 0.0022248603 0.24693827 -338.90064 0 768900 -338.90064 -338.90064 -0.11799433 -0.13699957 -0.16780422 -0.049179205 -338.90064 0 769000 -338.90064 -338.90064 -0.036604342 -0.019561248 -0.029032794 -0.061218982 -338.90064 0 769100 -338.90064 -338.90064 0.0038863498 0.0055705694 0.0028554189 0.003233061 -338.90064 0 769200 -338.90064 -338.90064 0.0008286709 0.0010611762 0.00031495558 0.001109881 -338.90064 0 769300 -338.90064 -338.90064 0.00020056603 -0.0001005102 0.00034101808 0.00036119022 -338.90064 0 769400 -338.90064 -338.90064 -3.9307601e-08 -1.141895e-07 1.2963372e-07 -1.3336702e-07 -338.90064 0 769500 -338.90064 -338.90064 -7.4035492e-09 -1.2575407e-08 2.444914e-09 -1.2080154e-08 -338.90064 0 769600 -338.90064 -338.90064 5.3243464e-09 1.8108946e-09 5.9253311e-09 8.2368133e-09 -338.90064 0 769611 -338.90064 -338.90064 6.1269708e-10 -2.0401445e-09 7.7887235e-11 3.8003485e-09 -338.90064 0 Loop time of 50.5734 on 1 procs for 1267 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 = -338.899025295 -338.900640823 -338.900640823 Force two-norm initial, final = 0.598597 6.16231e-12 Force max component initial, final = 0.530857 4.51426e-12 Final line search alpha, max atom move = 1 4.51426e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.013 | 46.013 | 46.013 | 0.0 | 90.98 Neigh | 0.85673 | 0.85673 | 0.85673 | 0.0 | 1.69 Comm | 0.90757 | 0.90757 | 0.90757 | 0.0 | 1.79 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.0034826 | 0.0034826 | 0.0034826 | 0.0 | 0.01 Other | | 2.792 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 769611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769611 -338.94507 -338.94507 -55.755717 -110.66294 222.2071 -278.81131 -338.94507 0 769700 -338.94572 -338.94572 1.2980296 7.4333481 -7.6868941 4.1476348 -338.94572 0 769800 -338.94572 -338.94572 -1.1628332 -2.2588083 0.55303626 -1.7827275 -338.94572 0 769900 -338.94572 -338.94572 -0.22739415 -0.30245148 -0.62111836 0.24138739 -338.94572 0 770000 -338.94572 -338.94572 0.47404898 0.049059289 1.1277125 0.24537511 -338.94572 0 770100 -338.94572 -338.94572 -0.16405362 -0.29289654 -0.27387194 0.074607627 -338.94572 0 770200 -338.94572 -338.94572 0.0015744403 0.00238463 0.0038031997 -0.0014645088 -338.94572 0 770300 -338.94572 -338.94572 0.00049094803 0.0013875312 0.00030100265 -0.00021568974 -338.94572 0 770400 -338.94572 -338.94572 -1.0983016e-07 -7.2588302e-08 -1.1971757e-07 -1.371846e-07 -338.94572 0 770487 -338.94572 -338.94572 -1.0348749e-08 -4.3454328e-08 -1.4784915e-08 2.7192997e-08 -338.94572 0 Loop time of 32.8228 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.945073702 -338.945724955 -338.945724955 Force two-norm initial, final = 0.454366 6.39106e-11 Force max component initial, final = 0.331089 5.1603e-11 Final line search alpha, max atom move = 1 5.1603e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.271 | 30.271 | 30.271 | 0.0 | 92.23 Neigh | 0.46711 | 0.46711 | 0.46711 | 0.0 | 1.42 Comm | 0.67702 | 0.67702 | 0.67702 | 0.0 | 2.06 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.01 Other | | 1.404 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770487 -338.96132 -338.96132 -19.625214 -211.66798 247.51277 -94.720425 -338.96132 0 770500 -338.96145 -338.96145 -12.430634 -8.2814736 -21.904186 -7.1062422 -338.96145 0 770600 -338.96147 -338.96147 -1.8361302 -1.3003458 -0.48124158 -3.7268033 -338.96147 0 770700 -338.96147 -338.96147 -0.89106142 -0.8409956 0.69003653 -2.5222252 -338.96147 0 770800 -338.96147 -338.96147 -0.21741453 -0.47672901 0.58934199 -0.76485658 -338.96147 0 770900 -338.96147 -338.96147 0.10863589 0.10362954 0.015398134 0.20687999 -338.96147 0 771000 -338.96147 -338.96147 0.044976032 0.074068073 0.087286402 -0.026426379 -338.96147 0 771100 -338.96147 -338.96147 -0.0089045827 -0.089865042 -0.039037737 0.10218903 -338.96147 0 771200 -338.96147 -338.96147 -6.7126155e-05 -0.003929188 -0.0040894893 0.0078172988 -338.96147 0 771241 -338.96147 -338.96147 1.373521e-05 -9.7553524e-05 -9.4000078e-05 0.00023275923 -338.96147 0 Loop time of 27.9245 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.961315642 -338.961469277 -338.961469277 Force two-norm initial, final = 0.40454 4.25051e-07 Force max component initial, final = 0.293899 2.76395e-07 Final line search alpha, max atom move = 1 2.76395e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.084 | 26.084 | 26.084 | 0.0 | 93.41 Neigh | 0.29396 | 0.29396 | 0.29396 | 0.0 | 1.05 Comm | 0.40841 | 0.40841 | 0.40841 | 0.0 | 1.46 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 1.136 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 771241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771241 -338.94998 -338.94998 14.64546 -295.86591 263.63642 76.165865 -338.94998 0 771300 -338.95013 -338.95013 -1.1334209 -0.98842703 -1.2247425 -1.1870931 -338.95013 0 771400 -338.95013 -338.95013 -0.67905106 -1.2522632 -0.31001877 -0.4748712 -338.95013 0 771500 -338.95013 -338.95013 0.93336802 1.4206782 0.2295757 1.1498502 -338.95013 0 771600 -338.95013 -338.95013 0.8507352 0.95040738 0.80942641 0.79237182 -338.95013 0 771700 -338.95013 -338.95013 0.079728304 0.16941643 0.021271881 0.048496596 -338.95013 0 771800 -338.95013 -338.95013 0.096791577 0.12521796 0.010312736 0.15484403 -338.95013 0 771900 -338.95013 -338.95013 0.067078573 0.067149336 0.097127833 0.036958551 -338.95013 0 772000 -338.95013 -338.95013 -0.021450701 -0.026153831 0.00078745649 -0.038985729 -338.95013 0 772100 -338.95014 -338.95014 -0.036449372 -0.095948134 0.020268651 -0.033668632 -338.95014 0 772200 -338.95014 -338.95014 -0.011108219 -0.019591431 -0.014363187 0.00062995898 -338.95014 0 772300 -338.95014 -338.95014 0.0011064962 -0.010082072 -0.010076744 0.023478304 -338.95014 0 772400 -338.95014 -338.95014 1.0118797e-08 -2.3779367e-08 -3.302723e-08 8.7162988e-08 -338.95014 0 772500 -338.95014 -338.95014 1.4479586e-08 -1.2678863e-07 1.0778344e-07 6.2443948e-08 -338.95014 0 772519 -338.95014 -338.95014 -2.4066314e-09 -1.694077e-08 -2.4605171e-08 3.4326047e-08 -338.95014 0 Loop time of 46.9363 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.949981225 -338.950135001 -338.950135001 Force two-norm initial, final = 0.480142 5.59853e-11 Force max component initial, final = 0.35131 4.07574e-11 Final line search alpha, max atom move = 1 4.07574e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.936 | 43.936 | 43.936 | 0.0 | 93.61 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.38 Comm | 0.78621 | 0.78621 | 0.78621 | 0.0 | 1.68 Output | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.00 Modify | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.05 Other | | 2.012 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772519 -338.91626 -338.91626 42.852426 -353.54178 267.59006 214.50899 -338.91626 0 772600 -338.91673 -338.91673 -13.642664 -21.933805 -3.4108793 -15.583307 -338.91673 0 772700 -338.91674 -338.91674 -0.11131362 -0.1541903 0.10867241 -0.28842295 -338.91674 0 772800 -338.91674 -338.91674 0.43201959 0.58826953 0.12228846 0.58550078 -338.91674 0 772900 -338.91674 -338.91674 0.055570958 0.06915125 -0.073447018 0.17100864 -338.91674 0 773000 -338.91674 -338.91674 -0.13811577 -0.018737972 -0.3031551 -0.092454252 -338.91674 0 773100 -338.91674 -338.91674 0.0071336394 0.039394409 -0.0095950536 -0.0083984374 -338.91674 0 773200 -338.91674 -338.91674 0.018659006 0.017340961 0.019556399 0.019079658 -338.91674 0 773269 -338.91674 -338.91674 7.6633936e-05 0.0033593517 -0.004041594 0.00091214411 -338.91674 0 Loop time of 28.005 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916262939 -338.916739121 -338.916739121 Force two-norm initial, final = 0.589903 6.44196e-06 Force max component initial, final = 0.419803 4.79804e-06 Final line search alpha, max atom move = 1 4.79804e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.685 | 25.685 | 25.685 | 0.0 | 91.71 Neigh | 0.54007 | 0.54007 | 0.54007 | 0.0 | 1.93 Comm | 0.5135 | 0.5135 | 0.5135 | 0.0 | 1.83 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.01 Other | | 1.264 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773269 -338.86708 -338.86708 61.1639 -389.65864 259.87371 313.27663 -338.86708 0 773300 -338.86789 -338.86789 14.978134 8.4929562 38.102341 -1.6608946 -338.86789 0 773400 -338.86795 -338.86795 1.7590108 1.0444745 3.7785346 0.45402334 -338.86795 0 773500 -338.86795 -338.86795 0.83977452 -0.32751209 0.82603366 2.020802 -338.86795 0 773600 -338.86795 -338.86795 -0.36080818 -0.76151278 -0.16728362 -0.15362813 -338.86795 0 773700 -338.86795 -338.86795 -0.07838353 -0.065170896 0.025793289 -0.19577298 -338.86795 0 773800 -338.86795 -338.86795 -0.10113454 -0.19171062 -0.07252201 -0.039170987 -338.86795 0 773900 -338.86795 -338.86795 -0.056422356 -0.076023969 -0.036386398 -0.056856703 -338.86795 0 774000 -338.86795 -338.86795 -0.12944917 0.15945734 -0.33607037 -0.21173447 -338.86795 0 774100 -338.86795 -338.86795 0.014655103 0.018730191 0.010743579 0.014491538 -338.86795 0 774183 -338.86795 -338.86795 0.00046391895 0.00022080676 3.0321569e-05 0.0011406285 -338.86795 0 Loop time of 33.6984 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.86708116 -338.867951583 -338.867951583 Force two-norm initial, final = 0.678262 1.62021e-06 Force max component initial, final = 0.462716 1.35436e-06 Final line search alpha, max atom move = 1 1.35436e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.193 | 31.193 | 31.193 | 0.0 | 92.57 Neigh | 0.51707 | 0.51707 | 0.51707 | 0.0 | 1.53 Comm | 0.63579 | 0.63579 | 0.63579 | 0.0 | 1.89 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.06 Other | | 1.333 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774183 -338.80985 -338.80985 71.646803 -392.38333 241.06648 366.25726 -338.80985 0 774200 -338.81084 -338.81084 11.685692 1.699054 21.204476 12.153546 -338.81084 0 774300 -338.81095 -338.81095 -4.2086148 -0.89793334 -7.4695198 -4.2583914 -338.81095 0 774400 -338.81096 -338.81096 0.12764722 -0.29697864 0.024220731 0.65569958 -338.81096 0 774500 -338.81096 -338.81096 -0.15022606 -0.060261869 0.46784609 -0.85826241 -338.81096 0 774600 -338.81096 -338.81096 -0.040365597 0.17137574 -0.15743988 -0.13503265 -338.81096 0 774700 -338.81096 -338.81096 -0.052241672 0.0049691181 -0.047692779 -0.11400135 -338.81096 0 774800 -338.81096 -338.81096 0.065147838 0.021669965 0.062965981 0.11080757 -338.81096 0 774900 -338.81096 -338.81096 0.00050356362 -0.0035720407 0.0032978699 0.0017848616 -338.81096 0 775000 -338.81096 -338.81096 4.9780764e-05 4.7643543e-05 6.1383605e-05 4.0315146e-05 -338.81096 0 775042 -338.81096 -338.81096 4.6087418e-06 1.075311e-05 8.5844541e-06 -5.5113388e-06 -338.81096 0 Loop time of 31.9698 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.809850782 -338.810955806 -338.810955806 Force two-norm initial, final = 0.710673 1.77936e-08 Force max component initial, final = 0.465999 1.27764e-08 Final line search alpha, max atom move = 1 1.27764e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.315 | 29.315 | 29.315 | 0.0 | 91.70 Neigh | 0.88436 | 0.88436 | 0.88436 | 0.0 | 2.77 Comm | 0.4372 | 0.4372 | 0.4372 | 0.0 | 1.37 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.01 Other | | 1.33 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775042 -338.75137 -338.75137 73.418927 -368.64645 214.01556 374.88767 -338.75137 0 775100 -338.75247 -338.75247 4.3862449 -0.8936703 3.675354 10.377051 -338.75247 0 775200 -338.75249 -338.75249 0.99952862 -0.7702915 1.5522753 2.2166021 -338.75249 0 775300 -338.7525 -338.7525 1.1358297 0.75029691 1.0359312 1.6212611 -338.7525 0 775400 -338.7525 -338.7525 -0.42151444 -0.43626047 -0.10633551 -0.72194735 -338.7525 0 775500 -338.7525 -338.7525 -0.0090591081 -0.010369215 -0.0073186183 -0.0094894911 -338.7525 0 775600 -338.7525 -338.7525 0.00011923352 0.0019854227 0.0017748646 -0.0034025867 -338.7525 0 775700 -338.7525 -338.7525 1.0594745e-06 4.7561193e-06 -3.5388259e-06 1.96113e-06 -338.7525 0 775800 -338.7525 -338.7525 -7.813521e-10 -1.2831587e-08 1.1237182e-08 -7.49651e-10 -338.7525 0 775888 -338.7525 -338.7525 6.9398128e-09 -5.6784496e-09 4.0389334e-09 2.2458955e-08 -338.7525 0 Loop time of 31.2982 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.751374391 -338.752496313 -338.752496313 Force two-norm initial, final = 0.687145 2.80414e-11 Force max component initial, final = 0.445266 2.6672e-11 Final line search alpha, max atom move = 1 2.6672e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.602 | 28.602 | 28.602 | 0.0 | 91.39 Neigh | 0.51672 | 0.51672 | 0.51672 | 0.0 | 1.65 Comm | 0.58799 | 0.58799 | 0.58799 | 0.0 | 1.88 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.01 Other | | 1.589 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775888 -338.69744 -338.69744 68.488309 -323.05007 178.56082 349.95418 -338.69744 0 775900 -338.69818 -338.69818 -25.72008 -87.088932 12.423434 -2.4947421 -338.69818 0 776000 -338.69837 -338.69837 -3.5217973 -1.7102121 -2.47433 -6.3808498 -338.69837 0 776100 -338.69838 -338.69838 -0.1257747 0.07309045 1.3806221 -1.8310366 -338.69838 0 776200 -338.69838 -338.69838 1.0564672 1.4747714 1.6005547 0.09407557 -338.69838 0 776300 -338.69838 -338.69838 -0.3145976 -0.57092302 -0.51464528 0.1417755 -338.69838 0 776400 -338.69838 -338.69838 0.032610441 0.016682599 0.02208139 0.059067335 -338.69838 0 776500 -338.69838 -338.69838 0.043212497 0.059437524 0.052663079 0.017536889 -338.69838 0 776600 -338.69838 -338.69838 -0.00061432668 -0.00011545868 -0.0011384094 -0.00058911198 -338.69838 0 776700 -338.69838 -338.69838 -1.4334662e-07 -2.1475164e-07 -1.1478699e-07 -1.0050124e-07 -338.69838 0 776800 -338.69838 -338.69838 3.6540316e-08 8.4257094e-08 -1.4988155e-08 4.0352008e-08 -338.69838 0 776900 -338.69838 -338.69838 -6.64175e-10 -2.0086599e-09 3.2326866e-09 -3.2165517e-09 -338.69838 0 776901 -338.69838 -338.69838 6.5489393e-10 -2.521263e-09 1.8861491e-09 2.5997957e-09 -338.69838 0 Loop time of 37.3496 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.697436208 -338.698380814 -338.698380814 Force two-norm initial, final = 0.616513 5.09116e-12 Force max component initial, final = 0.415695 3.08785e-12 Final line search alpha, max atom move = 1 3.08785e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.684 | 34.684 | 34.684 | 0.0 | 92.86 Neigh | 0.44008 | 0.44008 | 0.44008 | 0.0 | 1.18 Comm | 0.59926 | 0.59926 | 0.59926 | 0.0 | 1.60 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0026627 | 0.0026627 | 0.0026627 | 0.0 | 0.01 Other | | 1.623 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776901 -338.65253 -338.65253 56.591739 -260.4361 138.9344 291.27692 -338.65253 0 777000 -338.65317 -338.65317 -4.6449861 -11.124759 2.5534092 -5.3636086 -338.65317 0 777100 -338.65318 -338.65318 0.021978512 0.18311122 -0.18722041 0.070044728 -338.65318 0 777200 -338.65318 -338.65318 -0.014743505 0.84022687 -1.3278872 0.44342986 -338.65318 0 777300 -338.65318 -338.65318 -0.027949668 0.021344114 -0.051805878 -0.053387239 -338.65318 0 777400 -338.65318 -338.65318 0.053496328 0.06801304 0.067864115 0.024611827 -338.65318 0 777500 -338.65318 -338.65318 0.0023159044 -0.00068607142 -2.0248552e-05 0.007654033 -338.65318 0 777593 -338.65318 -338.65318 -0.0014160702 0.0019986512 0.001784304 -0.0080311659 -338.65318 0 Loop time of 25.6741 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.652526889 -338.6531764 -338.6531764 Force two-norm initial, final = 0.503146 1.00835e-05 Force max component initial, final = 0.346031 9.54003e-06 Final line search alpha, max atom move = 1 9.54003e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.499 | 23.499 | 23.499 | 0.0 | 91.53 Neigh | 0.4196 | 0.4196 | 0.4196 | 0.0 | 1.63 Comm | 0.55478 | 0.55478 | 0.55478 | 0.0 | 2.16 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.01 Other | | 1.198 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777593 -338.61996 -338.61996 41.354041 -184.34315 96.209674 212.19559 -338.61996 0 777600 -338.62019 -338.62019 -11.986865 -53.866011 12.094316 5.8110999 -338.62019 0 777700 -338.6203 -338.6203 -0.57837573 -0.14852773 -0.77785485 -0.80874462 -338.6203 0 777800 -338.6203 -338.6203 -0.088777276 -0.46061602 0.23584381 -0.041559616 -338.6203 0 777900 -338.6203 -338.6203 0.38665324 0.25530845 -0.00035325754 0.90500452 -338.6203 0 778000 -338.6203 -338.6203 -0.011167983 -0.12236628 -0.099253551 0.18811588 -338.6203 0 778100 -338.6203 -338.6203 -0.02777657 -0.10971282 -0.071011998 0.097395105 -338.6203 0 778200 -338.6203 -338.6203 0.019364651 0.047662647 0.011614538 -0.001183231 -338.6203 0 778300 -338.6203 -338.6203 -0.00071552812 0.0031996488 -0.0041623598 -0.0011838734 -338.6203 0 778400 -338.6203 -338.6203 9.106989e-07 0.00088567637 -0.0008324495 -5.049478e-05 -338.6203 0 778500 -338.6203 -338.6203 -1.4542987e-09 -8.9164017e-09 2.0960964e-08 -1.6407458e-08 -338.6203 0 778566 -338.6203 -338.6203 1.068103e-09 4.0004148e-08 -1.796872e-08 -1.8831119e-08 -338.6203 0 Loop time of 35.6388 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.619959191 -338.620301883 -338.620301883 Force two-norm initial, final = 0.360739 6.06616e-11 Force max component initial, final = 0.252105 4.75387e-11 Final line search alpha, max atom move = 1 4.75387e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.138 | 33.138 | 33.138 | 0.0 | 92.98 Neigh | 0.37952 | 0.37952 | 0.37952 | 0.0 | 1.06 Comm | 0.67717 | 0.67717 | 0.67717 | 0.0 | 1.90 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 0.01 Other | | 1.441 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 778566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778566 -338.60188 -338.60188 22.585346 -102.03718 51.609808 118.18341 -338.60188 0 778600 -338.60198 -338.60198 -6.7757639 -5.7518823 -4.6571219 -9.9182876 -338.60198 0 778700 -338.60199 -338.60199 1.163599 -0.098063157 1.794698 1.7941621 -338.60199 0 778800 -338.60199 -338.60199 0.49706396 1.2114993 0.66784508 -0.38815246 -338.60199 0 778900 -338.60199 -338.60199 -0.13247738 -0.084381263 -0.38904357 0.075992696 -338.60199 0 779000 -338.60199 -338.60199 -0.0062633199 -0.0039245975 0.0064121816 -0.021277544 -338.60199 0 779100 -338.60199 -338.60199 0.00033936838 0.0016924429 0.00036237673 -0.0010367145 -338.60199 0 779200 -338.60199 -338.60199 9.8589232e-06 -6.9334023e-05 0.0020793438 -0.001980433 -338.60199 0 779300 -338.60199 -338.60199 1.1206967e-09 8.4937396e-06 -9.1158322e-06 6.2545472e-07 -338.60199 0 779319 -338.60199 -338.60199 1.7981328e-06 2.1538907e-05 2.8922726e-06 -1.9036781e-05 -338.60199 0 Loop time of 27.4961 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.601879898 -338.601989431 -338.601989431 Force two-norm initial, final = 0.199877 3.4689e-08 Force max component initial, final = 0.140422 2.55948e-08 Final line search alpha, max atom move = 1 2.55948e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.654 | 25.654 | 25.654 | 0.0 | 93.30 Neigh | 0.18118 | 0.18118 | 0.18118 | 0.0 | 0.66 Comm | 0.45602 | 0.45602 | 0.45602 | 0.0 | 1.66 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.16 Other | | 1.162 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 779319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779319 -338.59938 -338.59938 3.2570399 -14.297396 6.9112645 17.157251 -338.59938 0 779400 -338.59939 -338.59939 -0.45304444 -0.039418513 0.54067315 -1.860388 -338.59939 0 779500 -338.59939 -338.59939 -0.73691008 -1.3393423 -0.99783561 0.12644767 -338.59939 0 779600 -338.59939 -338.59939 0.13295328 0.65617996 -0.37923215 0.12191204 -338.59939 0 779700 -338.59939 -338.59939 -0.078395018 -0.06359912 -0.027695498 -0.14389044 -338.59939 0 779800 -338.59939 -338.59939 -0.0037585689 -0.017498694 -0.040284617 0.046507604 -338.59939 0 779900 -338.59939 -338.59939 0.0022020892 0.0060994647 0.0072941063 -0.0067873034 -338.59939 0 780000 -338.59939 -338.59939 0.0071984633 0.0050637839 0.0219187 -0.0053870939 -338.59939 0 780100 -338.59939 -338.59939 3.2975959e-06 3.2263072e-06 3.3473668e-06 3.3191136e-06 -338.59939 0 780116 -338.59939 -338.59939 3.2358135e-07 3.8611078e-07 3.4029022e-07 2.4434304e-07 -338.59939 0 Loop time of 28.8687 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.599382692 -338.599390824 -338.599390824 Force two-norm initial, final = 0.0300799 3.2569e-09 Force max component initial, final = 0.0203864 6.57869e-10 Final line search alpha, max atom move = 1 6.57869e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.047 | 27.047 | 27.047 | 0.0 | 93.69 Neigh | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.08 Comm | 0.46265 | 0.46265 | 0.46265 | 0.0 | 1.60 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.01 Other | | 1.333 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780116 -338.61259 -338.61259 -16.918501 71.879735 -37.595782 -85.039457 -338.61259 0 780200 -338.61265 -338.61265 2.424967 1.4538289 5.4656273 0.35544491 -338.61265 0 780300 -338.61265 -338.61265 0.07190064 -0.5564758 0.021503147 0.75067457 -338.61265 0 780400 -338.61265 -338.61265 0.022245473 0.17512016 -0.0098792472 -0.09850449 -338.61265 0 780500 -338.61265 -338.61265 0.06818874 0.057396844 0.10098466 0.046184718 -338.61265 0 780600 -338.61265 -338.61265 -0.01757861 0.014564391 0.040069776 -0.10737 -338.61265 0 780694 -338.61265 -338.61265 -0.047572778 -0.090481982 -0.078489977 0.026253625 -338.61265 0 Loop time of 21.2085 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 = -338.612592638 -338.612652731 -338.612652731 Force two-norm initial, final = 0.143082 0.000146375 Force max component initial, final = 0.101045 0.000107503 Final line search alpha, max atom move = 1 0.000107503 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 92.29 Neigh | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.05 Comm | 0.44973 | 0.44973 | 0.44973 | 0.0 | 2.12 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.01 Other | | 0.9609 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 780694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780694 -338.6407 -338.6407 -35.50237 154.52281 -82.099399 -178.93052 -338.6407 0 780700 -338.64087 -338.64087 -10.277355 9.2610906 4.045003 -44.138159 -338.64087 0 780800 -338.64095 -338.64095 3.7162554 6.4423156 0.16215612 4.5442946 -338.64095 0 780900 -338.64095 -338.64095 0.95057886 0.39684883 0.42485911 2.0300286 -338.64095 0 781000 -338.64095 -338.64095 0.0906212 0.10801338 0.17226576 -0.0084155373 -338.64095 0 781100 -338.64095 -338.64095 -0.071049158 -0.057862292 -0.1287844 -0.026500787 -338.64095 0 781200 -338.64095 -338.64095 -0.038124867 -0.0022082286 -0.014298334 -0.097868039 -338.64095 0 781300 -338.64095 -338.64095 -0.043074993 -0.015612821 -0.0089806656 -0.10463149 -338.64095 0 781400 -338.64095 -338.64095 0.028084987 0.0087510271 0.0082164538 0.067287479 -338.64095 0 781485 -338.64095 -338.64095 -0.0010362218 -0.0016860166 -0.0016662558 0.00024360685 -338.64095 0 Loop time of 29.1399 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.640697207 -338.640949829 -338.640949829 Force two-norm initial, final = 0.304038 4.30145e-06 Force max component initial, final = 0.212602 2.00291e-06 Final line search alpha, max atom move = 1 2.00291e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.915 | 26.915 | 26.915 | 0.0 | 92.37 Neigh | 0.36576 | 0.36576 | 0.36576 | 0.0 | 1.26 Comm | 0.39355 | 0.39355 | 0.39355 | 0.0 | 1.35 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.08 Other | | 1.443 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 781485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781485 -338.68189 -338.68189 -51.878269 229.98839 -123.04852 -262.57468 -338.68189 0 781500 -338.68232 -338.68232 15.805265 -5.4113025 30.479386 22.347711 -338.68232 0 781600 -338.68242 -338.68242 -0.57805617 -1.6977263 -2.0333474 1.9969052 -338.68242 0 781700 -338.68242 -338.68242 -0.57880969 -0.60137569 -0.23910228 -0.89595112 -338.68242 0 781800 -338.68242 -338.68242 -0.20857149 -0.27046944 -0.13828972 -0.21695531 -338.68242 0 781900 -338.68242 -338.68242 -0.059730883 -0.11477114 -0.046178672 -0.018242838 -338.68242 0 782000 -338.68242 -338.68242 -0.002223383 -0.0031080332 -0.0031159074 -0.00044620824 -338.68242 0 782100 -338.68242 -338.68242 0.00018871163 0.00055858319 0.00034608927 -0.00033853755 -338.68242 0 782200 -338.68242 -338.68242 1.5084403e-07 -7.208307e-05 8.399838e-05 -1.1462779e-05 -338.68242 0 782300 -338.68242 -338.68242 -1.1049842e-08 -3.2464309e-08 1.6058072e-08 -1.6743289e-08 -338.68242 0 782400 -338.68242 -338.68242 -1.3196663e-09 -5.0501912e-10 -1.9117776e-09 -1.5422021e-09 -338.68242 0 782413 -338.68242 -338.68242 6.4609866e-10 3.0053908e-09 -8.7268952e-11 -9.7982585e-10 -338.68242 0 Loop time of 34.4016 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.681885688 -338.682424287 -338.682424287 Force two-norm initial, final = 0.449189 5.58781e-12 Force max component initial, final = 0.311966 3.56974e-12 Final line search alpha, max atom move = 1 3.56974e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.497 | 31.497 | 31.497 | 0.0 | 91.56 Neigh | 0.70375 | 0.70375 | 0.70375 | 0.0 | 2.05 Comm | 0.72601 | 0.72601 | 0.72601 | 0.0 | 2.11 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.07 Other | | 1.452 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 782413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782413 -338.73321 -338.73321 -63.64778 296.56977 -162.82869 -324.68442 -338.73321 0 782500 -338.734 -338.734 -11.587148 -20.325553 -11.808328 -2.6275625 -338.734 0 782600 -338.73405 -338.73405 1.3864333 1.4086015 4.0388643 -1.2881658 -338.73405 0 782700 -338.73405 -338.73405 0.0086104129 0.20814938 0.11274964 -0.29506779 -338.73405 0 782800 -338.73405 -338.73405 0.014690592 0.036129001 -0.018498104 0.026440878 -338.73405 0 782900 -338.73405 -338.73405 0.01001909 -0.0015560524 -0.019304244 0.050917565 -338.73405 0 783000 -338.73405 -338.73405 -0.0049841465 0.011486601 -0.0016716888 -0.024767352 -338.73405 0 783047 -338.73405 -338.73405 -0.00079299344 0.0030480371 0.0023927974 -0.0078198149 -338.73405 0 Loop time of 23.8879 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.733212994 -338.734050269 -338.734050269 Force two-norm initial, final = 0.568528 1.09342e-05 Force max component initial, final = 0.385728 9.29095e-06 Final line search alpha, max atom move = 1 9.29095e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 89.67 Neigh | 0.78067 | 0.78067 | 0.78067 | 0.0 | 3.27 Comm | 0.59828 | 0.59828 | 0.59828 | 0.0 | 2.50 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.09 Other | | 1.067 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 783047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783047 -338.79058 -338.79058 -71.803505 342.77349 -198.44123 -359.74277 -338.79058 0 783100 -338.79159 -338.79159 -8.8730504 -6.1812632 -20.68694 0.24905244 -338.79159 0 783200 -338.79163 -338.79163 -1.8714613 -1.8313056 -2.9732723 -0.80980598 -338.79163 0 783300 -338.79163 -338.79163 -0.092967497 0.02118039 -0.75431771 0.45423483 -338.79163 0 783400 -338.79163 -338.79163 0.055691456 -0.0042177023 -0.77592976 0.94722183 -338.79163 0 783500 -338.79163 -338.79163 0.00085111419 0.0025397094 0.035883796 -0.035870163 -338.79163 0 783600 -338.79163 -338.79163 -0.03355927 -0.026164648 -0.053850425 -0.020662736 -338.79163 0 783700 -338.79163 -338.79163 -0.00052079744 0.0069425636 -3.4590437e-05 -0.0084703655 -338.79163 0 783800 -338.79163 -338.79163 0.00023120307 0.0030817115 0.0013737064 -0.0037618087 -338.79163 0 783900 -338.79163 -338.79163 3.8190134e-07 -6.6325741e-06 -7.0228562e-06 1.4801134e-05 -338.79163 0 784000 -338.79163 -338.79163 5.1513483e-09 1.883866e-08 -2.8157171e-08 2.4772556e-08 -338.79163 0 784029 -338.79163 -338.79163 -1.0730457e-08 -2.3948355e-09 1.2283424e-09 -3.1024878e-08 -338.79163 0 Loop time of 36.4393 on 1 procs for 982 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.790579468 -338.791634214 -338.791634214 Force two-norm initial, final = 0.64799 3.84284e-11 Force max component initial, final = 0.427336 3.68585e-11 Final line search alpha, max atom move = 1 3.68585e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.259 | 33.259 | 33.259 | 0.0 | 91.27 Neigh | 0.72038 | 0.72038 | 0.72038 | 0.0 | 1.98 Comm | 0.70108 | 0.70108 | 0.70108 | 0.0 | 1.92 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.023052 | 0.023052 | 0.023052 | 0.0 | 0.06 Other | | 1.735 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 784029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784029 -338.84862 -338.84862 -71.751085 373.96181 -226.96494 -362.25012 -338.84862 0 784100 -338.84969 -338.84969 2.7034628 1.8530526 3.9393573 2.3179785 -338.84969 0 784200 -338.84972 -338.84972 -0.4191396 -1.0015087 0.20095388 -0.45686398 -338.84972 0 784300 -338.84972 -338.84972 0.27219272 0.30642647 0.60491819 -0.094766486 -338.84972 0 784400 -338.84972 -338.84972 0.17625638 0.11439362 0.19904145 0.21533408 -338.84972 0 784500 -338.84972 -338.84972 -0.018098713 0.047318717 -0.016417431 -0.085197424 -338.84972 0 784600 -338.84972 -338.84972 0.0073108514 0.011225696 0.0063855407 0.004321317 -338.84972 0 784620 -338.84972 -338.84972 0.0032939756 0.0016963669 0.0025222061 0.0056633538 -338.84972 0 Loop time of 22.4011 on 1 procs for 591 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 = -338.848619606 -338.849722836 -338.849722836 Force two-norm initial, final = 0.686487 8.63306e-06 Force max component initial, final = 0.444179 6.72756e-06 Final line search alpha, max atom move = 1 6.72756e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.304 | 20.304 | 20.304 | 0.0 | 90.64 Neigh | 0.70183 | 0.70183 | 0.70183 | 0.0 | 3.13 Comm | 0.43474 | 0.43474 | 0.43474 | 0.0 | 1.94 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.9591 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784620 -338.90088 -338.90088 -62.24166 383.04548 -247.35832 -322.41214 -338.90088 0 784700 -338.9018 -338.9018 3.0025557 -2.1470707 -0.91906052 12.073798 -338.9018 0 784800 -338.90182 -338.90182 -3.2464162 -2.8682716 -4.3150195 -2.5559575 -338.90182 0 784900 -338.90182 -338.90182 0.26493801 0.325044 0.64079744 -0.17102741 -338.90182 0 785000 -338.90182 -338.90182 0.1242731 0.097315631 0.35690294 -0.08139926 -338.90182 0 785100 -338.90182 -338.90182 -0.0011195209 0.025529861 -0.0037760194 -0.025112404 -338.90182 0 785200 -338.90182 -338.90182 0.01239362 -0.024241919 0.028711079 0.0327117 -338.90182 0 785266 -338.90182 -338.90182 -3.2923295e-06 0.0026451666 -0.0017062508 -0.00094879273 -338.90182 0 Loop time of 25.3185 on 1 procs for 646 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.900884564 -338.901815926 -338.901815926 Force two-norm initial, final = 0.673005 4.46285e-06 Force max component initial, final = 0.45492 3.13998e-06 Final line search alpha, max atom move = 1 3.13998e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 90.48 Neigh | 0.76234 | 0.76234 | 0.76234 | 0.0 | 3.01 Comm | 0.64071 | 0.64071 | 0.64071 | 0.0 | 2.53 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.09 Other | | 0.9838 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 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 : 785266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785266 -338.94019 -338.94019 -47.759527 360.90548 -261.06096 -243.1231 -338.94019 0 785300 -338.94073 -338.94073 1.4930767 0.34604028 -6.0063281 10.139518 -338.94073 0 785400 -338.94077 -338.94077 -1.6034612 -2.1579538 4.6743674 -7.3267971 -338.94077 0 785500 -338.94078 -338.94078 1.2933353 2.1618381 0.83705027 0.88111764 -338.94078 0 785600 -338.94078 -338.94078 0.11642689 0.30876363 0.27475077 -0.23423373 -338.94078 0 785700 -338.94078 -338.94078 0.13252158 0.072102637 0.22458955 0.10087255 -338.94078 0 785800 -338.94078 -338.94078 0.05947994 0.061043841 0.065362014 0.052033964 -338.94078 0 785900 -338.94078 -338.94078 0.015980151 0.034949709 0.050016686 -0.037025941 -338.94078 0 785951 -338.94078 -338.94078 -0.015793723 -0.01238152 -0.02032429 -0.01467536 -338.94078 0 Loop time of 27.111 on 1 procs for 685 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 = -338.940186989 -338.940776732 -338.940776732 Force two-norm initial, final = 0.608801 3.63828e-05 Force max component initial, final = 0.428581 2.41404e-05 Final line search alpha, max atom move = 1 2.41404e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.729 | 24.729 | 24.729 | 0.0 | 91.21 Neigh | 0.70798 | 0.70798 | 0.70798 | 0.0 | 2.61 Comm | 0.41087 | 0.41087 | 0.41087 | 0.0 | 1.52 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.01 Other | | 1.261 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 785951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785951 -338.95942 -338.95942 -21.497455 315.79034 -262.29463 -117.98807 -338.95942 0 786000 -338.95964 -338.95964 5.5238224 0.47965082 6.8571218 9.2346945 -338.95964 0 786100 -338.95965 -338.95965 -1.2713406 -0.77462886 -3.3134223 0.27402947 -338.95965 0 786200 -338.95965 -338.95965 -0.4860358 -0.93908694 1.1383137 -1.6573342 -338.95965 0 786300 -338.95965 -338.95965 0.014423703 -0.24868924 0.003043679 0.28891667 -338.95965 0 786400 -338.95965 -338.95965 0.10354186 0.13691508 -0.048734841 0.22244534 -338.95965 0 786500 -338.95965 -338.95965 0.0010836008 0.00019264317 0.0040240672 -0.00096590795 -338.95965 0 786507 -338.95965 -338.95965 0.0013852612 0.00516302 0.00014115673 -0.001148393 -338.95965 0 Loop time of 21.7149 on 1 procs for 556 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 = -338.959422407 -338.959649973 -338.959649973 Force two-norm initial, final = 0.509151 6.84625e-06 Force max component initial, final = 0.37498 6.12859e-06 Final line search alpha, max atom move = 1 6.12859e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 92.66 Neigh | 0.28699 | 0.28699 | 0.28699 | 0.0 | 1.32 Comm | 0.43097 | 0.43097 | 0.43097 | 0.0 | 1.98 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.8751 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 786507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786507 -338.95269 -338.95269 7.9765963 240.8847 -255.95225 38.997344 -338.95269 0 786600 -338.95279 -338.95279 0.45164347 0.31084254 0.45342843 0.59065944 -338.95279 0 786700 -338.95279 -338.95279 -0.613962 -1.6255627 -0.19738659 -0.018936732 -338.95279 0 786800 -338.95279 -338.95279 -0.1739948 -0.18028803 -0.24977979 -0.09191658 -338.95279 0 786900 -338.95279 -338.95279 -0.10608018 -0.46174797 -0.024639876 0.16814731 -338.95279 0 787000 -338.95279 -338.95279 0.33048849 0.85693489 0.27439766 -0.13986709 -338.95279 0 787100 -338.95279 -338.95279 0.25822942 0.27657134 0.18230856 0.31580836 -338.95279 0 787200 -338.95279 -338.95279 -0.058401206 0.020882099 0.18370789 -0.3797936 -338.95279 0 787300 -338.95279 -338.95279 -0.036974518 -0.023547044 -0.033813433 -0.053563078 -338.95279 0 787400 -338.95279 -338.95279 -0.020655581 -0.0041309053 -0.033308387 -0.024527452 -338.95279 0 787500 -338.95279 -338.95279 -0.010936129 -0.012939579 -0.012908039 -0.0069607696 -338.95279 0 787568 -338.95279 -338.95279 -0.0005968773 -0.00032880694 -0.0021921108 0.00073028586 -338.95279 0 Loop time of 41.0821 on 1 procs for 1061 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 = -338.952686995 -338.952794494 -338.952794494 Force two-norm initial, final = 0.42052 1.35004e-05 Force max component initial, final = 0.303917 3.22294e-06 Final line search alpha, max atom move = 1 3.22294e-06 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.397 | 38.397 | 38.397 | 0.0 | 93.46 Neigh | 0.0074837 | 0.0074837 | 0.0074837 | 0.0 | 0.02 Comm | 0.898 | 0.898 | 0.898 | 0.0 | 2.19 Output | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.00 Modify | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.01 Other | | 1.775 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 787568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787568 -338.91655 -338.91655 47.037253 148.64083 -234.45506 226.92599 -338.91655 0 787600 -338.91696 -338.91696 -0.39004202 -0.78296238 0.40728904 -0.79445271 -338.91696 0 787700 -338.91699 -338.91699 -0.10534999 1.6436175 0.32750411 -2.2871715 -338.91699 0 787800 -338.91699 -338.91699 -0.51202898 -0.62627402 -0.34041947 -0.56939347 -338.91699 0 787900 -338.91699 -338.91699 0.20688082 0.19280271 0.20385393 0.22398582 -338.91699 0 788000 -338.91699 -338.91699 0.25075569 0.41342887 0.42967856 -0.090840353 -338.91699 0 788009 -338.91699 -338.91699 -0.052711129 -0.062927179 -0.085528869 -0.0096773388 -338.91699 0 Loop time of 17.4467 on 1 procs for 441 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 = -338.916546254 -338.916993203 -338.916993203 Force two-norm initial, final = 0.433556 0.000157598 Force max component initial, final = 0.27839 0.000101585 Final line search alpha, max atom move = 1 0.000101585 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.985 | 15.985 | 15.985 | 0.0 | 91.62 Neigh | 0.43745 | 0.43745 | 0.43745 | 0.0 | 2.51 Comm | 0.32942 | 0.32942 | 0.32942 | 0.0 | 1.89 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.12 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.01 Other | | 0.673 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788009 -338.85103 -338.85103 80.101549 40.8255 -208.99083 408.46998 -338.85103 0 788100 -338.85231 -338.85231 4.7443783 1.8495418 8.980985 3.402608 -338.85231 0 788200 -338.85233 -338.85233 0.070896409 -1.1422011 0.92890263 0.42598765 -338.85233 0 788300 -338.85233 -338.85233 -0.85967307 -1.3509541 -0.26760874 -0.96045642 -338.85233 0 788400 -338.85233 -338.85233 -0.1344223 -0.085806716 -0.12985823 -0.18760197 -338.85233 0 788500 -338.85233 -338.85233 0.0054425333 0.04070891 0.018307721 -0.042689031 -338.85233 0 788600 -338.85233 -338.85233 -0.0098711833 -0.0019981479 -0.0084277222 -0.01918768 -338.85233 0 788700 -338.85233 -338.85233 0.0057061916 0.0060056488 0.0058697859 0.0052431402 -338.85233 0 788763 -338.85233 -338.85233 8.035702e-07 1.1499892e-06 -7.0899e-07 1.9697114e-06 -338.85233 0 Loop time of 29.8929 on 1 procs for 754 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 = -338.851026981 -338.852330913 -338.852330913 Force two-norm initial, final = 0.566494 4.16269e-08 Force max component initial, final = 0.485045 9.39608e-09 Final line search alpha, max atom move = 1 9.39608e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.931 | 26.931 | 26.931 | 0.0 | 90.09 Neigh | 0.83533 | 0.83533 | 0.83533 | 0.0 | 2.79 Comm | 0.65108 | 0.65108 | 0.65108 | 0.0 | 2.18 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.042861 | 0.042861 | 0.042861 | 0.0 | 0.14 Other | | 1.432 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788763 -338.75956 -338.75956 115.5111 -66.084709 -173.52863 586.14665 -338.75956 0 788800 -338.76193 -338.76193 -56.924807 -84.860378 -41.460605 -44.453436 -338.76193 0 788900 -338.76208 -338.76208 6.2292196 -4.6238117 13.94196 9.3695105 -338.76208 0 789000 -338.76209 -338.76209 0.24635992 0.93236895 -1.2704698 1.0771806 -338.76209 0 789100 -338.76209 -338.76209 -1.1784421 -0.84987901 -1.9480342 -0.73741297 -338.76209 0 789200 -338.76209 -338.76209 -0.11953162 0.38848382 -0.41081567 -0.33626301 -338.76209 0 789300 -338.76209 -338.76209 -0.063298186 -0.25445437 0.05752785 0.00703196 -338.76209 0 789400 -338.76209 -338.76209 0.043196914 -0.021587469 0.085210648 0.065967562 -338.76209 0 789500 -338.76209 -338.76209 0.0016470632 0.0025190316 0.00098093618 0.0014412218 -338.76209 0 789586 -338.76209 -338.76209 6.8575843e-08 5.4088834e-07 -9.6207424e-07 6.2691343e-07 -338.76209 0 Loop time of 32.9247 on 1 procs for 823 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.759561623 -338.762090283 -338.762090283 Force two-norm initial, final = 0.759116 8.80793e-09 Force max component initial, final = 0.696108 1.84332e-09 Final line search alpha, max atom move = 1 1.84332e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.64 | 29.64 | 29.64 | 0.0 | 90.02 Neigh | 0.91092 | 0.91092 | 0.91092 | 0.0 | 2.77 Comm | 0.80176 | 0.80176 | 0.80176 | 0.0 | 2.44 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022623 | 0.022623 | 0.022623 | 0.0 | 0.07 Other | | 1.549 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 789586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789586 -338.64834 -338.64834 141.07071 -162.16355 -141.16433 726.54002 -338.64834 0 789600 -338.6515 -338.6515 18.069735 16.137813 -2.3911076 40.4625 -338.6515 0 789700 -338.65209 -338.65209 -25.011292 -21.36107 -38.015499 -15.657307 -338.65209 0 789800 -338.6521 -338.6521 -0.2296913 0.21450365 -0.81310217 -0.090475369 -338.6521 0 789900 -338.6521 -338.6521 -0.048840303 -0.181155 1.2096499 -1.1750158 -338.6521 0 790000 -338.6521 -338.6521 -0.020662581 0.36911124 -0.31379169 -0.1173073 -338.6521 0 790100 -338.6521 -338.6521 -0.008761449 -0.0021942124 -0.045153605 0.021063471 -338.6521 0 790151 -338.6521 -338.6521 -0.0027061592 -0.0045380445 -0.0036325188 5.2085568e-05 -338.6521 0 Loop time of 23.069 on 1 procs for 565 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 = -338.648341703 -338.652104675 -338.652104675 Force two-norm initial, final = 0.935496 9.93337e-06 Force max component initial, final = 0.862981 5.39236e-06 Final line search alpha, max atom move = 1 5.39236e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.342 | 20.342 | 20.342 | 0.0 | 88.18 Neigh | 1.2008 | 1.2008 | 1.2008 | 0.0 | 5.21 Comm | 0.34679 | 0.34679 | 0.34679 | 0.0 | 1.50 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 1.178 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790151 -338.52484 -338.52484 160.23143 -235.19796 -109.29375 825.18602 -338.52484 0 790200 -338.52934 -338.52934 6.1722012 9.4527817 -6.9428966 16.006718 -338.52934 0 790300 -338.52953 -338.52953 -0.41396402 -0.49950591 -0.73875502 -0.003631125 -338.52953 0 790400 -338.52953 -338.52953 -1.5908396 -0.95259056 -1.6349897 -2.1849386 -338.52953 0 790500 -338.52953 -338.52953 1.3830638 0.68260439 2.3988453 1.0677416 -338.52953 0 790600 -338.52953 -338.52953 -0.15819074 -0.46325907 -0.28972553 0.27841239 -338.52953 0 790700 -338.52953 -338.52953 0.006500399 0.023783495 0.13708899 -0.14137129 -338.52953 0 790800 -338.52953 -338.52953 0.062827752 0.014447825 -0.0027812648 0.1768167 -338.52953 0 790900 -338.52953 -338.52953 0.00052922303 0.0041543858 0.0034682149 -0.0060349317 -338.52953 0 791000 -338.52953 -338.52953 3.0027611e-06 -0.00038117347 0.00054766457 -0.00015748282 -338.52953 0 791100 -338.52953 -338.52953 -3.0503117e-06 -8.6779298e-05 7.9791803e-05 -2.1634406e-06 -338.52953 0 791109 -338.52953 -338.52953 -2.6190408e-05 -4.6021724e-05 -3.988531e-05 7.3358097e-06 -338.52953 0 Loop time of 37.9707 on 1 procs for 958 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 = -338.524842075 -338.529531762 -338.529531762 Force two-norm initial, final = 1.067 8.63776e-08 Force max component initial, final = 0.980353 5.47018e-08 Final line search alpha, max atom move = 1 5.47018e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.552 | 34.552 | 34.552 | 0.0 | 91.00 Neigh | 0.91019 | 0.91019 | 0.91019 | 0.0 | 2.40 Comm | 0.77481 | 0.77481 | 0.77481 | 0.0 | 2.04 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 0.01 Other | | 1.73 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 791109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791109 -338.39661 -338.39661 167.35426 -288.41001 -82.353475 872.82628 -338.39661 0 791200 -338.40167 -338.40167 -7.0145594 3.2761962 -27.036 2.7161259 -338.40167 0 791300 -338.4017 -338.4017 1.0557796 0.50531136 0.070301127 2.5917265 -338.4017 0 791400 -338.40171 -338.40171 -0.86505467 0.22042667 -0.53489567 -2.280695 -338.40171 0 791500 -338.40171 -338.40171 -0.12113253 0.3652339 -0.51105795 -0.21757354 -338.40171 0 791600 -338.40171 -338.40171 0.05748326 0.15352079 0.074349114 -0.055420125 -338.40171 0 791700 -338.40171 -338.40171 -0.088020825 -0.29196674 0.078207376 -0.05030311 -338.40171 0 791800 -338.40171 -338.40171 -0.0040637632 0.011303476 -0.0089975397 -0.014497226 -338.40171 0 791881 -338.40171 -338.40171 0.0044945135 0.0069269782 -0.0036447758 0.010201338 -338.40171 0 Loop time of 30.7828 on 1 procs for 772 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 = -338.396607102 -338.401705671 -338.401705671 Force two-norm initial, final = 1.1374 2.28748e-05 Force max component initial, final = 1.0372 1.21198e-05 Final line search alpha, max atom move = 1 1.21198e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.956 | 27.956 | 27.956 | 0.0 | 90.82 Neigh | 0.95456 | 0.95456 | 0.95456 | 0.0 | 3.10 Comm | 0.52376 | 0.52376 | 0.52376 | 0.0 | 1.70 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.01 Other | | 1.346 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 791881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791881 -338.2704 -338.2704 167.56079 -315.42466 -58.805839 876.91287 -338.2704 0 791900 -338.27484 -338.27484 51.954834 230.17002 -95.161993 20.85648 -338.27484 0 792000 -338.27536 -338.27536 -2.3311349 8.8193553 0.001951587 -15.814711 -338.27536 0 792100 -338.27538 -338.27538 1.1061514 0.82071889 1.4084638 1.0892716 -338.27538 0 792200 -338.27538 -338.27538 0.94636074 0.9258883 1.2762386 0.63695532 -338.27538 0 792300 -338.27539 -338.27539 -0.24110046 -0.27614182 0.30024446 -0.74740402 -338.27539 0 792400 -338.27539 -338.27539 0.077455347 0.23657985 -0.04165203 0.037438219 -338.27539 0 792500 -338.27539 -338.27539 0.026805688 0.11415042 0.0675684 -0.10130176 -338.27539 0 792600 -338.27539 -338.27539 -0.006953292 0.027469305 0.049586408 -0.097915589 -338.27539 0 792700 -338.27539 -338.27539 -0.11362984 0.062630934 -0.18899784 -0.21452262 -338.27539 0 792800 -338.27539 -338.27539 -0.0022662942 0.016408747 0.0023048646 -0.025512494 -338.27539 0 792820 -338.27539 -338.27539 0.016109255 0.044880683 -0.0041910811 0.0076381637 -338.27539 0 Loop time of 37.5552 on 1 procs for 939 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 = -338.27039931 -338.275385207 -338.275385207 Force two-norm initial, final = 1.14958 5.75194e-05 Force max component initial, final = 1.04233 5.33754e-05 Final line search alpha, max atom move = 1 5.33754e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.944 | 33.944 | 33.944 | 0.0 | 90.38 Neigh | 1.093 | 1.093 | 1.093 | 0.0 | 2.91 Comm | 0.81449 | 0.81449 | 0.81449 | 0.0 | 2.17 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0026536 | 0.0026536 | 0.0026536 | 0.0 | 0.01 Other | | 1.701 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 792820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792820 -338.24037 -338.24037 45.389643 -5.5350044 -96.480841 238.18477 -338.24037 0 792900 -338.24073 -338.24073 8.0609178 26.020528 2.3305215 -4.1682966 -338.24073 0 793000 -338.24074 -338.24074 -1.3218928 0.17911257 -2.4431086 -1.7016824 -338.24074 0 793100 -338.24074 -338.24074 -0.0047233394 0.81190183 -0.59293434 -0.23313751 -338.24074 0 793200 -338.24074 -338.24074 -0.069381197 0.25095949 -0.1161714 -0.34293168 -338.24074 0 793300 -338.24074 -338.24074 -0.078772101 -0.015072393 -0.074437118 -0.14680679 -338.24074 0 793400 -338.24074 -338.24074 -0.018169831 -0.037321024 -0.044743833 0.027555365 -338.24074 0 793434 -338.24074 -338.24074 0.06461195 0.030334375 0.037053965 0.12644751 -338.24074 0 Loop time of 24.2354 on 1 procs for 614 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 = -338.240369724 -338.2407382 -338.2407382 Force two-norm initial, final = 0.315967 0.000165056 Force max component initial, final = 0.283191 0.000150332 Final line search alpha, max atom move = 1 0.000150332 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.234 | 22.234 | 22.234 | 0.0 | 91.74 Neigh | 0.41149 | 0.41149 | 0.41149 | 0.0 | 1.70 Comm | 0.45658 | 0.45658 | 0.45658 | 0.0 | 1.88 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.09 Other | | 1.111 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793434 -338.11415 -338.11415 163.36165 -317.01198 -54.373937 861.47086 -338.11415 0 793500 -338.11874 -338.11874 -29.950179 -97.228133 -2.3368071 9.7144026 -338.11874 0 793600 -338.1188 -338.1188 0.40502412 1.0154547 -0.75745386 0.95707154 -338.1188 0 793700 -338.1188 -338.1188 -0.006674809 0.52971248 0.47918825 -1.0289252 -338.1188 0 793800 -338.1188 -338.1188 -0.098538676 -0.23522144 -0.18864728 0.12825269 -338.1188 0 793900 -338.1188 -338.1188 0.014348426 0.0032065544 -0.016619311 0.056458036 -338.1188 0 794000 -338.1188 -338.1188 0.0019962088 0.014912729 -0.0035297062 -0.0053943968 -338.1188 0 794100 -338.1188 -338.1188 0.00025735396 0.00062282505 5.6755421e-05 9.2481418e-05 -338.1188 0 794134 -338.1188 -338.1188 1.1029943e-05 1.4423632e-05 1.0978452e-05 7.6877443e-06 -338.1188 0 Loop time of 27.9966 on 1 procs for 700 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 = -338.114152012 -338.118802398 -338.118802398 Force two-norm initial, final = 1.13133 3.17039e-08 Force max component initial, final = 1.02433 1.71592e-08 Final line search alpha, max atom move = 1 1.71592e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 90.56 Neigh | 0.8993 | 0.8993 | 0.8993 | 0.0 | 3.21 Comm | 0.50369 | 0.50369 | 0.50369 | 0.0 | 1.80 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.08 Other | | 1.216 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 794134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794134 -338.00565 -338.00565 146.90109 -300.95581 -38.308928 779.968 -338.00565 0 794200 -338.00929 -338.00929 -5.9238047 -21.076088 16.236794 -12.93212 -338.00929 0 794300 -338.00938 -338.00938 0.63897645 -0.78412103 -3.4686956 6.1697459 -338.00938 0 794400 -338.00939 -338.00939 -0.18874747 0.45593733 -1.7973361 0.77515637 -338.00939 0 794500 -338.00939 -338.00939 -0.57659832 0.010425642 -0.43061448 -1.3096061 -338.00939 0 794600 -338.00939 -338.00939 -0.47043426 -0.47423912 0.07788731 -1.014951 -338.00939 0 794700 -338.00939 -338.00939 0.65850557 0.96755278 0.70557312 0.3023908 -338.00939 0 794800 -338.00939 -338.00939 -0.0080663198 -0.028088086 -0.058833042 0.062722169 -338.00939 0 794900 -338.00939 -338.00939 -0.043623703 -0.012179198 -0.046971437 -0.071720473 -338.00939 0 795000 -338.00939 -338.00939 6.0117684e-05 -0.00038121944 -0.00022005667 0.00078162917 -338.00939 0 795087 -338.00939 -338.00939 -8.4522391e-05 -0.00013181677 -0.00011477313 -6.9772697e-06 -338.00939 0 Loop time of 38.2931 on 1 procs for 953 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 = -338.005650546 -338.009394561 -338.009394561 Force two-norm initial, final = 1.02902 3.50373e-07 Force max component initial, final = 0.927668 1.56852e-07 Final line search alpha, max atom move = 1 1.56852e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.178 | 34.178 | 34.178 | 0.0 | 89.25 Neigh | 1.6294 | 1.6294 | 1.6294 | 0.0 | 4.26 Comm | 0.72977 | 0.72977 | 0.72977 | 0.0 | 1.91 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0030093 | 0.0030093 | 0.0030093 | 0.0 | 0.01 Other | | 1.752 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795087 -337.91301 -337.91301 126.01944 -267.32114 -26.482036 671.8615 -337.91301 0 795100 -337.91529 -337.91529 -88.720755 -99.628321 -106.38824 -60.145705 -337.91529 0 795200 -337.91575 -337.91575 0.14496363 1.2042561 0.45493729 -1.2243025 -337.91575 0 795300 -337.91575 -337.91575 1.0530354 1.4638859 1.9333519 -0.23813164 -337.91575 0 795400 -337.91575 -337.91575 -0.51252645 -0.13783272 -0.58166517 -0.81808147 -337.91575 0 795500 -337.91575 -337.91575 0.36967383 0.020020403 0.33347438 0.75552672 -337.91575 0 795600 -337.91575 -337.91575 0.16687742 0.069578767 0.51825066 -0.087197155 -337.91575 0 795700 -337.91575 -337.91575 -0.023999465 0.10226382 0.0059640423 -0.18022626 -337.91575 0 795800 -337.91575 -337.91575 -0.059735261 0.071369335 -0.1633248 -0.087250321 -337.91575 0 795900 -337.91575 -337.91575 -0.024247674 0.006767536 -0.0019243286 -0.077586231 -337.91575 0 796000 -337.91575 -337.91575 0.0194966 0.0098393037 -0.0030260528 0.051676549 -337.91575 0 796100 -337.91575 -337.91575 -0.0065725179 -0.008361778 -0.0091465183 -0.0022092574 -337.91575 0 796113 -337.91575 -337.91575 0.0023084695 0.0034451744 0.004464587 -0.00098435294 -337.91575 0 Loop time of 40.3064 on 1 procs for 1026 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 = -337.913013424 -337.915753063 -337.915753063 Force two-norm initial, final = 0.889312 7.63391e-06 Force max component initial, final = 0.79929 5.31216e-06 Final line search alpha, max atom move = 1 5.31216e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.812 | 36.812 | 36.812 | 0.0 | 91.33 Neigh | 0.80859 | 0.80859 | 0.80859 | 0.0 | 2.01 Comm | 0.78796 | 0.78796 | 0.78796 | 0.0 | 1.95 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 0.01 Other | | 1.895 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796113 -337.83841 -337.83841 100.99695 -221.92064 -18.250165 543.16165 -337.83841 0 796200 -337.84018 -337.84018 -15.626008 -7.5265909 -28.612819 -10.738616 -337.84018 0 796300 -337.84019 -337.84019 -0.62886545 1.9764023 -3.103506 -0.75949268 -337.84019 0 796400 -337.84019 -337.84019 0.51961077 -0.79407147 1.1119633 1.2409404 -337.84019 0 796500 -337.84019 -337.84019 -0.12269807 0.026217168 -0.00099874459 -0.39331263 -337.84019 0 796600 -337.84019 -337.84019 0.35030495 0.4233934 0.35643315 0.27108829 -337.84019 0 796700 -337.84019 -337.84019 0.040702914 0.078246254 -0.026256186 0.070118674 -337.84019 0 796800 -337.84019 -337.84019 0.027718403 0.05659631 0.023500989 0.0030579106 -337.84019 0 796900 -337.84019 -337.84019 0.013102013 0.02960513 0.0018530002 0.0078479092 -337.84019 0 797000 -337.84019 -337.84019 0.009580765 0.01484878 0.00015180107 0.013741714 -337.84019 0 797100 -337.84019 -337.84019 0.00025633008 0.00075335547 0.00018690468 -0.00017126991 -337.84019 0 797192 -337.84019 -337.84019 -0.00021173559 -0.00020157471 -0.00021497167 -0.00021866041 -337.84019 0 Loop time of 42.4639 on 1 procs for 1079 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 = -337.838410488 -337.840191221 -337.840191221 Force two-norm initial, final = 0.721323 9.33396e-07 Force max component initial, final = 0.646322 2.60166e-07 Final line search alpha, max atom move = 1 2.60166e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 92.29 Neigh | 0.75741 | 0.75741 | 0.75741 | 0.0 | 1.78 Comm | 0.68341 | 0.68341 | 0.68341 | 0.0 | 1.61 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.05 Other | | 1.812 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797192 -337.78337 -337.78337 73.592755 -168.47652 -12.074871 401.32966 -337.78337 0 797200 -337.78408 -337.78408 80.583673 -69.653441 194.40239 117.00207 -337.78408 0 797300 -337.78433 -337.78433 -5.4069167 -4.2411633 -11.971855 -0.0077313733 -337.78433 0 797400 -337.78435 -337.78435 0.098418324 1.9184218 0.44995639 -2.0731232 -337.78435 0 797500 -337.78435 -337.78435 -0.65039312 -0.75737441 -0.36651851 -0.82728643 -337.78435 0 797600 -337.78435 -337.78435 0.4950962 -0.49183882 0.55626467 1.4208627 -337.78435 0 797700 -337.78435 -337.78435 0.29183317 0.0061201808 0.86284698 0.0065323455 -337.78435 0 797800 -337.78435 -337.78435 -0.054625969 -0.13578423 0.068295111 -0.096388792 -337.78435 0 797849 -337.78435 -337.78435 0.0023865561 0.021522132 0.018064244 -0.032426707 -337.78435 0 Loop time of 27.0899 on 1 procs for 657 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 = -337.783371779 -337.784345976 -337.784345976 Force two-norm initial, final = 0.534962 6.01664e-05 Force max component initial, final = 0.477638 3.85898e-05 Final line search alpha, max atom move = 1 3.85898e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.89 | 23.89 | 23.89 | 0.0 | 88.19 Neigh | 1.4802 | 1.4802 | 1.4802 | 0.0 | 5.46 Comm | 0.60385 | 0.60385 | 0.60385 | 0.0 | 2.23 Output | 0.020862 | 0.020862 | 0.020862 | 0.0 | 0.08 Modify | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.01 Other | | 1.094 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76374 ave 76374 max 76374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76374 Ave neighs/atom = 658.397 Neighbor list builds = 130 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 : 797849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797849 -337.7489 -337.7489 46.978145 -105.48439 -5.7970516 252.21587 -337.7489 0 797900 -337.74928 -337.74928 5.8606529 11.943985 -10.322597 15.960571 -337.74928 0 798000 -337.74929 -337.74929 1.1829343 1.4926133 2.6625481 -0.60635855 -337.74929 0 798100 -337.74929 -337.74929 0.73764791 0.48177412 1.115564 0.61560556 -337.74929 0 798200 -337.74929 -337.74929 0.2095706 0.35377701 0.20722984 0.067704954 -337.74929 0 798300 -337.74929 -337.74929 -0.12768609 -0.70346931 0.18983714 0.1305739 -337.74929 0 798400 -337.74929 -337.74929 0.096011639 0.22244155 0.13366743 -0.068074064 -337.74929 0 798500 -337.74929 -337.74929 0.012606417 -0.01069868 -0.018928721 0.067446651 -337.74929 0 798600 -337.74929 -337.74929 -0.021663416 -0.015381813 -0.026385243 -0.023223192 -337.74929 0 798700 -337.74929 -337.74929 -0.0021178775 -0.0059341491 -0.006601435 0.0061819517 -337.74929 0 798800 -337.74929 -337.74929 0.0055536863 0.0042570179 0.0078234214 0.0045806195 -337.74929 0 798900 -337.74929 -337.74929 -0.015811185 -0.012569686 -0.013123822 -0.021740048 -337.74929 0 799000 -337.74929 -337.74929 4.4770367e-06 -2.0500694e-05 2.3056637e-05 1.0875167e-05 -337.74929 0 799100 -337.74929 -337.74929 4.3136315e-09 1.4118377e-08 3.6504107e-09 -4.8278936e-09 -337.74929 0 799200 -337.74929 -337.74929 3.1606176e-09 -1.7456835e-09 7.5064095e-09 3.721127e-09 -337.74929 0 799257 -337.74929 -337.74929 2.1266454e-10 -1.3546084e-10 6.74598e-10 9.8856461e-11 -337.74929 0 Loop time of 51.6724 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.748901345 -337.749291721 -337.749291721 Force two-norm initial, final = 0.336091 1.9849e-12 Force max component initial, final = 0.300212 8.03019e-13 Final line search alpha, max atom move = 1 8.03019e-13 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.803 | 47.803 | 47.803 | 0.0 | 92.51 Neigh | 0.42692 | 0.42692 | 0.42692 | 0.0 | 0.83 Comm | 1.0143 | 1.0143 | 1.0143 | 0.0 | 1.96 Output | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.00 Modify | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.05 Other | | 2.403 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799257 -337.73557 -337.73557 17.56141 -41.916381 -2.420768 97.021379 -337.73557 0 799300 -337.73563 -337.73563 -3.3712591 -0.89080181 -4.8308353 -4.3921403 -337.73563 0 799400 -337.73564 -337.73564 -0.14721725 0.0052789047 -0.0028001516 -0.44413052 -337.73564 0 799500 -337.73564 -337.73564 0.32187453 0.33509552 0.49710201 0.13342607 -337.73564 0 799600 -337.73564 -337.73564 -0.29064006 -0.3695314 -0.24455901 -0.25782976 -337.73564 0 799700 -337.73564 -337.73564 0.013702799 0.02051774 0.047777776 -0.027187118 -337.73564 0 799800 -337.73564 -337.73564 0.0026485548 -0.0046021212 0.0037903548 0.0087574309 -337.73564 0 799900 -337.73564 -337.73564 0.00062405447 6.6149026e-05 0.00026870738 0.001537307 -337.73564 0 799959 -337.73564 -337.73564 -0.00039366815 -0.00024849127 -0.00058250411 -0.00035000906 -337.73564 0 Loop time of 25.6895 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.735570637 -337.735638615 -337.735638615 Force two-norm initial, final = 0.130613 1.40504e-06 Force max component initial, final = 0.115494 6.93428e-07 Final line search alpha, max atom move = 1 6.93428e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 92.85 Neigh | 0.099893 | 0.099893 | 0.099893 | 0.0 | 0.39 Comm | 0.43339 | 0.43339 | 0.43339 | 0.0 | 1.69 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.01 Other | | 1.302 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799959 -337.74358 -337.74358 -11.709437 21.667824 1.0087158 -57.80485 -337.74358 0 800000 -337.74361 -337.74361 -5.5579582 -5.8279487 -4.0294644 -6.8164615 -337.74361 0 800100 -337.74361 -337.74361 -0.64839966 -0.76633459 -0.35989547 -0.81896893 -337.74361 0 800200 -337.74361 -337.74361 0.21461091 -0.31737496 0.32991115 0.63129654 -337.74361 0 800300 -337.74361 -337.74361 0.011340026 -0.10647178 0.088197879 0.052293979 -337.74361 0 800400 -337.74361 -337.74361 -0.010533706 -0.0037702914 -0.0074165916 -0.020414236 -337.74361 0 800500 -337.74361 -337.74361 0.0031758562 0.0051156574 0.0093789879 -0.0049670769 -337.74361 0 800600 -337.74361 -337.74361 0.0061403508 0.00011908406 0.0012097693 0.017092199 -337.74361 0 800700 -337.74361 -337.74361 -0.00012975032 -0.00020816914 -0.00017378914 -7.2926896e-06 -337.74361 0 800800 -337.74361 -337.74361 -9.1894166e-08 -4.0479297e-06 4.0116936e-06 -2.3944646e-07 -337.74361 0 800900 -337.74361 -337.74361 -5.9596496e-09 -8.1181308e-09 -1.1039575e-08 1.2787567e-09 -337.74361 0 801000 -337.74361 -337.74361 6.8020559e-10 9.1615729e-09 -3.7936643e-09 -3.3272919e-09 -337.74361 0 801025 -337.74361 -337.74361 1.1071695e-09 3.2355261e-09 1.8882836e-10 -1.0284602e-10 -337.74361 0 Loop time of 39.0434 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.743582771 -337.743613579 -337.743613579 Force two-norm initial, final = 0.0771145 4.30081e-12 Force max component initial, final = 0.0688131 3.85156e-12 Final line search alpha, max atom move = 1 3.85156e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.311 | 36.311 | 36.311 | 0.0 | 93.00 Neigh | 0.26281 | 0.26281 | 0.26281 | 0.0 | 0.67 Comm | 0.67785 | 0.67785 | 0.67785 | 0.0 | 1.74 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.00 Modify | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.01 Other | | 1.788 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 801025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801025 -337.77283 -337.77283 -39.264076 85.502767 5.5592943 -208.85429 -337.77283 0 801100 -337.7731 -337.7731 -1.5033736 -8.6734807 2.5307849 1.632575 -337.7731 0 801200 -337.7731 -337.7731 -0.27518915 -1.8699148 1.2009848 -0.15663736 -337.7731 0 801300 -337.7731 -337.7731 0.44819151 -0.41927738 0.43626069 1.3275912 -337.7731 0 801400 -337.7731 -337.7731 -0.021815116 0.047467091 -0.134057 0.021144564 -337.7731 0 801500 -337.7731 -337.7731 0.45787955 0.24638174 0.87071683 0.25654007 -337.7731 0 801600 -337.7731 -337.7731 0.025273662 0.021724972 0.062024062 -0.0079280479 -337.7731 0 801700 -337.7731 -337.7731 -0.042721849 0.0015503237 -0.039986702 -0.089729168 -337.7731 0 801800 -337.7731 -337.7731 -0.0052451929 -0.0044432868 -0.0052381727 -0.0060541192 -337.7731 0 801900 -337.7731 -337.7731 -0.00069149043 -0.001447075 -0.0014778402 0.00085044392 -337.7731 0 802000 -337.7731 -337.7731 -1.5071526e-06 -2.3967625e-05 2.4501357e-06 1.6996032e-05 -337.7731 0 802002 -337.7731 -337.7731 -1.8649234e-05 2.1365519e-05 -7.319993e-05 -4.1132913e-06 -337.7731 0 Loop time of 36.2375 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.772828401 -337.77310396 -337.77310396 Force two-norm initial, final = 0.277571 9.45083e-08 Force max component initial, final = 0.248623 8.71339e-08 Final line search alpha, max atom move = 1 8.71339e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.499 | 33.499 | 33.499 | 0.0 | 92.44 Neigh | 0.40227 | 0.40227 | 0.40227 | 0.0 | 1.11 Comm | 0.66902 | 0.66902 | 0.66902 | 0.0 | 1.85 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.00 Modify | 0.0025711 | 0.0025711 | 0.0025711 | 0.0 | 0.01 Other | | 1.664 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76390 ave 76390 max 76390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76390 Ave neighs/atom = 658.534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802002 -337.82282 -337.82282 -65.453821 146.87176 10.521879 -353.7551 -337.82282 0 802100 -337.82359 -337.82359 1.5403663 -11.735653 10.187069 6.169682 -337.82359 0 802200 -337.8236 -337.8236 -0.33685316 1.2201559 -1.5326266 -0.69808872 -337.8236 0 802300 -337.8236 -337.8236 0.63244069 0.24319563 1.5634933 0.090633135 -337.8236 0 802400 -337.8236 -337.8236 -0.081205829 -0.18403534 -0.073605702 0.014023553 -337.8236 0 802500 -337.8236 -337.8236 -0.11330019 -0.11984914 -0.25890222 0.038850792 -337.8236 0 802600 -337.8236 -337.8236 -0.022419115 -0.038711857 0.082516577 -0.11106207 -337.8236 0 802640 -337.8236 -337.8236 0.020795528 0.037022851 0.035925222 -0.010561487 -337.8236 0 Loop time of 24.2714 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.82281552 -337.823597101 -337.823597101 Force two-norm initial, final = 0.470738 9.6024e-05 Force max component initial, final = 0.421084 4.40597e-05 Final line search alpha, max atom move = 1 4.40597e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 90.36 Neigh | 0.86442 | 0.86442 | 0.86442 | 0.0 | 3.56 Comm | 0.37464 | 0.37464 | 0.37464 | 0.0 | 1.54 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.07 Other | | 1.082 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 802640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802640 -337.89265 -337.89265 -90.065748 201.73318 16.091923 -488.02235 -337.89265 0 802700 -337.89409 -337.89409 6.1550517 3.4258447 8.8347066 6.2046037 -337.89409 0 802800 -337.89415 -337.89415 -1.6204946 -1.4012765 1.4848457 -4.945053 -337.89415 0 802900 -337.89415 -337.89415 0.042529651 -1.5266201 1.1070264 0.54718261 -337.89415 0 803000 -337.89415 -337.89415 0.26637731 -0.037116991 -0.095229208 0.93147814 -337.89415 0 803100 -337.89415 -337.89415 0.031628288 0.18317706 0.020871682 -0.10916388 -337.89415 0 803200 -337.89415 -337.89415 -0.043838906 -0.023566273 -0.098529446 -0.0094210005 -337.89415 0 803300 -337.89415 -337.89415 0.0030882211 0.052208281 0.00033379211 -0.04327741 -337.89415 0 803400 -337.89415 -337.89415 0.042506012 0.01006042 0.083497339 0.033960278 -337.89415 0 803500 -337.89415 -337.89415 -0.019270813 -0.044201655 -0.021326489 0.0077157055 -337.89415 0 803600 -337.89415 -337.89415 -0.01003612 -0.013447034 -0.0068349477 -0.0098263784 -337.89415 0 803655 -337.89415 -337.89415 -0.0039856786 -0.0079892475 -0.0070421446 0.0030743564 -337.89415 0 Loop time of 37.6083 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.892645741 -337.894152631 -337.894152631 Force two-norm initial, final = 0.649051 1.45345e-05 Force max component initial, final = 0.580835 9.50576e-06 Final line search alpha, max atom move = 1 9.50576e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.54 | 34.54 | 34.54 | 0.0 | 91.84 Neigh | 0.68241 | 0.68241 | 0.68241 | 0.0 | 1.81 Comm | 0.75066 | 0.75066 | 0.75066 | 0.0 | 2.00 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0026588 | 0.0026588 | 0.0026588 | 0.0 | 0.01 Other | | 1.632 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803655 -337.98092 -337.98092 -112.29374 246.04151 25.259338 -608.18206 -337.98092 0 803700 -337.98316 -337.98316 -0.22483121 -20.898484 23.25736 -3.0333693 -337.98316 0 803800 -337.9833 -337.9833 0.11312214 0.81115907 0.42905804 -0.90085069 -337.9833 0 803900 -337.9833 -337.9833 0.25881558 0.46909074 1.8447519 -1.5373959 -337.9833 0 804000 -337.9833 -337.9833 -0.85060984 -0.90608149 -1.2773408 -0.36840725 -337.9833 0 804100 -337.9833 -337.9833 0.013008759 0.164853 -0.2044576 0.078630879 -337.9833 0 804200 -337.9833 -337.9833 0.015214297 0.11385609 0.002413325 -0.070626521 -337.9833 0 804300 -337.9833 -337.9833 0.0009077925 0.0034117718 0.0012410275 -0.0019294219 -337.9833 0 804400 -337.9833 -337.9833 -9.457333e-05 0.00039072052 -0.00061692185 -5.7518658e-05 -337.9833 0 804500 -337.9833 -337.9833 -1.7534722e-08 -7.1948572e-08 -8.6423962e-08 1.0576837e-07 -337.9833 0 804600 -337.9833 -337.9833 -1.0340424e-09 -2.0174786e-10 -1.9429711e-09 -9.5740826e-10 -337.9833 0 804689 -337.9833 -337.9833 -1.2286141e-10 2.9441178e-09 2.8626186e-09 -6.1753206e-09 -337.9833 0 Loop time of 38.618 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.980919454 -337.983302391 -337.983302391 Force two-norm initial, final = 0.806801 9.76273e-12 Force max component initial, final = 0.723726 7.34933e-12 Final line search alpha, max atom move = 1 7.34933e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.393 | 35.393 | 35.393 | 0.0 | 91.65 Neigh | 0.73712 | 0.73712 | 0.73712 | 0.0 | 1.91 Comm | 0.4979 | 0.4979 | 0.4979 | 0.0 | 1.29 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.043463 | 0.043463 | 0.043463 | 0.0 | 0.11 Other | | 1.946 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804689 -338.08559 -338.08559 -133.76662 277.61776 34.894431 -713.81206 -338.08559 0 804700 -338.08811 -338.08811 56.64084 -35.329125 147.95224 57.299403 -338.08811 0 804800 -338.08888 -338.08888 20.299066 -17.189142 28.784483 49.301859 -338.08888 0 804900 -338.08892 -338.08892 0.68479231 -1.466039 3.0490619 0.47135404 -338.08892 0 805000 -338.08892 -338.08892 0.34466781 1.3128663 -1.1666062 0.88774327 -338.08892 0 805100 -338.08892 -338.08892 0.010516771 -0.23637259 0.15251821 0.11540469 -338.08892 0 805200 -338.08892 -338.08892 -0.088961371 -0.26746272 0.13367115 -0.13309255 -338.08892 0 805300 -338.08892 -338.08892 -0.027798728 -0.11159332 0.020209043 0.0079880932 -338.08892 0 805400 -338.08892 -338.08892 0.068764731 0.1021898 0.10340876 0.00069563995 -338.08892 0 805454 -338.08892 -338.08892 -0.033007925 -0.026911004 -0.034656032 -0.037456738 -338.08892 0 Loop time of 29.1547 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.085587357 -338.088922641 -338.088922641 Force two-norm initial, final = 0.942309 6.87203e-05 Force max component initial, final = 0.849248 4.45699e-05 Final line search alpha, max atom move = 1 4.45699e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.378 | 26.378 | 26.378 | 0.0 | 90.48 Neigh | 1.0152 | 1.0152 | 1.0152 | 0.0 | 3.48 Comm | 0.49998 | 0.49998 | 0.49998 | 0.0 | 1.71 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.08 Other | | 1.239 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 805454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805454 -338.20384 -338.20384 -148.52357 296.53189 48.668943 -790.77153 -338.20384 0 805500 -338.20774 -338.20774 1.2404482 29.656679 -7.7399964 -18.195338 -338.20774 0 805600 -338.20804 -338.20804 0.91140705 1.0454018 2.1221305 -0.43331114 -338.20804 0 805700 -338.20804 -338.20804 0.036396867 0.72396112 -1.9482462 1.3334757 -338.20804 0 805800 -338.20804 -338.20804 0.019238764 -0.81072915 -0.7595458 1.6279912 -338.20804 0 805900 -338.20804 -338.20804 0.21943483 0.24886325 0.051850051 0.3575912 -338.20804 0 806000 -338.20804 -338.20804 0.0030626046 0.0027495518 0.0016711683 0.0047670938 -338.20804 0 806053 -338.20804 -338.20804 -0.0015121602 -0.001743512 -0.0019593584 -0.00083361022 -338.20804 0 Loop time of 22.9812 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.203836004 -338.208044834 -338.208044834 Force two-norm initial, final = 1.04034 4.08081e-06 Force max component initial, final = 0.940582 2.33011e-06 Final line search alpha, max atom move = 1 2.33011e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 89.75 Neigh | 0.94027 | 0.94027 | 0.94027 | 0.0 | 4.09 Comm | 0.44949 | 0.44949 | 0.44949 | 0.0 | 1.96 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.01 Other | | 0.9639 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 806053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806053 -338.33176 -338.33176 -161.47006 294.03599 64.858756 -843.30492 -338.33176 0 806100 -338.33623 -338.33623 -3.4234448 60.661087 -27.723694 -43.207728 -338.33623 0 806200 -338.33664 -338.33664 -25.62941 12.769944 -55.13725 -34.520923 -338.33664 0 806300 -338.33666 -338.33666 -0.35248725 0.24016258 -1.5583884 0.26076408 -338.33666 0 806400 -338.33666 -338.33666 -1.5393439 -1.7544451 -1.3804554 -1.4831311 -338.33666 0 806500 -338.33666 -338.33666 0.1705362 0.28107306 0.38049824 -0.1499627 -338.33666 0 806600 -338.33666 -338.33666 0.21408766 0.14216893 0.031991484 0.46810256 -338.33666 0 806700 -338.33666 -338.33666 0.011381645 -0.0028854495 0.02101975 0.016010634 -338.33666 0 806800 -338.33666 -338.33666 -0.0012633699 -0.005201352 -0.0021637561 0.0035749984 -338.33666 0 806900 -338.33666 -338.33666 -0.0015197763 -0.00065677979 -0.0016875845 -0.0022149647 -338.33666 0 807000 -338.33666 -338.33666 -5.8808297e-06 -2.5719013e-05 1.569573e-05 -7.6192056e-06 -338.33666 0 807078 -338.33666 -338.33666 -1.1540405e-07 2.7921481e-07 -1.4926896e-07 -4.7615799e-07 -338.33666 0 Loop time of 38.9676 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.3317621 -338.336659005 -338.336659005 Force two-norm initial, final = 1.10183 6.94782e-10 Force max component initial, final = 1.0028 5.66328e-10 Final line search alpha, max atom move = 1 5.66328e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.015 | 35.015 | 35.015 | 0.0 | 89.86 Neigh | 1.3473 | 1.3473 | 1.3473 | 0.0 | 3.46 Comm | 0.7491 | 0.7491 | 0.7491 | 0.0 | 1.92 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.0026815 | 0.0026815 | 0.0026815 | 0.0 | 0.01 Other | | 1.853 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807078 -338.46437 -338.46437 -163.66848 277.48773 87.522395 -856.01557 -338.46437 0 807100 -338.46866 -338.46866 -47.524102 71.179316 -112.82722 -100.9244 -338.46866 0 807200 -338.46952 -338.46952 -32.221563 -12.081608 -60.252865 -24.330216 -338.46952 0 807300 -338.46958 -338.46958 0.09848994 1.2180183 -0.9196581 -0.002890345 -338.46958 0 807400 -338.46958 -338.46958 -0.4603436 -0.49033241 -0.83537228 -0.05532612 -338.46958 0 807500 -338.46958 -338.46958 0.096026378 -0.14649393 0.45595883 -0.021385775 -338.46958 0 807600 -338.46958 -338.46958 0.040117188 0.070707537 0.14673385 -0.097089822 -338.46958 0 807700 -338.46958 -338.46958 -0.00041192819 -0.004772221 0.0063163184 -0.002779882 -338.46958 0 807800 -338.46958 -338.46958 -0.0014166186 -0.0023047516 -0.00041699778 -0.0015281064 -338.46958 0 807847 -338.46958 -338.46958 5.7281744e-05 5.8826426e-05 5.7931283e-05 5.5087522e-05 -338.46958 0 Loop time of 29.6092 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.464366484 -338.469577431 -338.469577431 Force two-norm initial, final = 1.11343 1.64303e-07 Force max component initial, final = 1.01763 6.98951e-08 Final line search alpha, max atom move = 1 6.98951e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.486 | 26.486 | 26.486 | 0.0 | 89.45 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 3.90 Comm | 0.56094 | 0.56094 | 0.56094 | 0.0 | 1.89 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.01 Other | | 1.405 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 807847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807847 -338.59543 -338.59543 -161.0498 234.09951 113.5383 -830.78722 -338.59543 0 807900 -338.60026 -338.60026 8.3334717 14.05279 0.13233878 10.815286 -338.60026 0 808000 -338.60047 -338.60047 3.1884448 5.0140307 6.3112176 -1.7599139 -338.60047 0 808100 -338.60048 -338.60048 1.8231117 1.3903966 4.1993425 -0.12040396 -338.60048 0 808200 -338.60048 -338.60048 1.2108383 3.6692185 2.4591228 -2.4958263 -338.60048 0 808300 -338.60048 -338.60048 -0.65811831 -1.2401771 -0.55837855 -0.17579927 -338.60048 0 808327 -338.60048 -338.60048 -0.049932778 -0.029122072 -0.066887183 -0.053789078 -338.60048 0 Loop time of 18.6176 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.595427861 -338.600480677 -338.600480677 Force two-norm initial, final = 1.07318 0.000131556 Force max component initial, final = 0.987369 7.94734e-05 Final line search alpha, max atom move = 1 7.94734e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 88.11 Neigh | 1.0549 | 1.0549 | 1.0549 | 0.0 | 5.67 Comm | 0.45936 | 0.45936 | 0.45936 | 0.0 | 2.47 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.01 Other | | 0.6974 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 808327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808327 -338.71784 -338.71784 -148.00781 171.67222 145.32373 -761.0194 -338.71784 0 808400 -338.72209 -338.72209 2.7107616 19.161973 22.095694 -33.125382 -338.72209 0 808500 -338.7222 -338.7222 2.2425392 0.74049699 1.7072539 4.2798668 -338.7222 0 808600 -338.7222 -338.7222 1.2353441 2.3575121 -0.55963121 1.9081514 -338.7222 0 808700 -338.7222 -338.7222 -0.0025335331 0.0055887613 0.029715751 -0.042905111 -338.7222 0 808757 -338.7222 -338.7222 -0.022860242 -0.006388013 -0.035371373 -0.026821341 -338.7222 0 Loop time of 16.924 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.717838706 -338.72220349 -338.72220349 Force two-norm initial, final = 0.979179 5.79504e-05 Force max component initial, final = 0.904214 4.20155e-05 Final line search alpha, max atom move = 1 4.20155e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.736 | 14.736 | 14.736 | 0.0 | 87.07 Neigh | 1.0221 | 1.0221 | 1.0221 | 0.0 | 6.04 Comm | 0.45658 | 0.45658 | 0.45658 | 0.0 | 2.70 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.13 Other | | 0.6879 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808757 -338.82406 -338.82406 -127.23845 88.398539 180.75373 -650.86761 -338.82406 0 808800 -338.82713 -338.82713 -5.1241229 -2.3427135 -5.0449565 -7.9846987 -338.82713 0 808900 -338.82733 -338.82733 -4.0946139 -9.3039794 -4.4988626 1.5190004 -338.82733 0 809000 -338.82733 -338.82733 -3.0509737 -5.078544 -2.7421649 -1.3322123 -338.82733 0 809100 -338.82733 -338.82733 -0.23124939 0.90125697 -0.55440836 -1.0405968 -338.82733 0 809200 -338.82733 -338.82733 -0.086218791 -0.11084662 -0.058834864 -0.088974892 -338.82733 0 809300 -338.82733 -338.82733 0.01330895 0.042873329 -0.083096438 0.080149961 -338.82733 0 809400 -338.82733 -338.82733 -0.001506987 -0.0011410675 0.012134784 -0.015514678 -338.82733 0 809500 -338.82733 -338.82733 6.0427846e-05 0.00070658364 -9.5547262e-05 -0.00042975284 -338.82733 0 809600 -338.82733 -338.82733 6.318067e-07 5.9948367e-07 5.1643006e-07 7.7950637e-07 -338.82733 0 809644 -338.82733 -338.82733 1.1125139e-08 5.635449e-08 5.1937658e-08 -7.4916733e-08 -338.82733 0 Loop time of 33.5456 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.82405941 -338.827330845 -338.827330845 Force two-norm initial, final = 0.840776 2.74102e-10 Force max component initial, final = 0.773157 8.90124e-11 Final line search alpha, max atom move = 1 8.90124e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.689 | 30.689 | 30.689 | 0.0 | 91.48 Neigh | 1.0434 | 1.0434 | 1.0434 | 0.0 | 3.11 Comm | 0.62327 | 0.62327 | 0.62327 | 0.0 | 1.86 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.07 Other | | 1.167 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809644 -338.90725 -338.90725 -98.524468 -9.3982934 216.27521 -502.45032 -338.90725 0 809700 -338.90914 -338.90914 5.9063158 5.4095514 -2.2706097 14.580006 -338.90914 0 809800 -338.90927 -338.90927 0.66501678 -0.14738179 2.9818497 -0.83941762 -338.90927 0 809900 -338.90927 -338.90927 0.51168841 1.660779 -1.8639527 1.7382389 -338.90927 0 810000 -338.90927 -338.90927 0.46096414 0.46979991 0.39732314 0.51576936 -338.90927 0 810100 -338.90927 -338.90927 -0.15182694 -0.18407337 -0.20146087 -0.069946585 -338.90927 0 810200 -338.90927 -338.90927 0.24567185 0.35689121 0.33177528 0.048349075 -338.90927 0 810300 -338.90927 -338.90927 0.013801506 -0.017950745 -0.010354098 0.069709361 -338.90927 0 810400 -338.90927 -338.90927 0.003342785 0.0034488545 0.00070472818 0.0058747723 -338.90927 0 810403 -338.90927 -338.90927 -0.003413071 -0.0017082742 -0.0062605484 -0.0022703905 -338.90927 0 Loop time of 28.8626 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.907251785 -338.909269172 -338.909269172 Force two-norm initial, final = 0.673785 1.07203e-05 Force max component initial, final = 0.59674 7.43309e-06 Final line search alpha, max atom move = 1 7.43309e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.211 | 26.211 | 26.211 | 0.0 | 90.81 Neigh | 1.1015 | 1.1015 | 1.1015 | 0.0 | 3.82 Comm | 0.53935 | 0.53935 | 0.53935 | 0.0 | 1.87 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.01 Other | | 1.008 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 810403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810403 -338.96252 -338.96252 -65.120534 -115.34251 249.97338 -329.99247 -338.96252 0 810500 -338.96343 -338.96343 -0.9835283 -10.682317 -5.6403737 13.372106 -338.96343 0 810600 -338.96344 -338.96344 -0.36075739 -1.3231894 0.3958844 -0.15496722 -338.96344 0 810700 -338.96344 -338.96344 -0.4537954 -0.62591764 0.03733177 -0.77280034 -338.96344 0 810800 -338.96344 -338.96344 -0.09570075 -0.090063318 -0.087657484 -0.10938145 -338.96344 0 810900 -338.96344 -338.96344 0.043600184 -0.022086086 -0.0082643816 0.16115102 -338.96344 0 811000 -338.96344 -338.96344 -0.001333416 -0.0012313372 -0.0015096237 -0.0012592872 -338.96344 0 811100 -338.96344 -338.96344 0.00018663888 0.00022171856 0.00032826033 9.9377334e-06 -338.96344 0 811200 -338.96344 -338.96344 -1.2449449e-08 -1.2407437e-08 -9.5488054e-09 -1.5392104e-08 -338.96344 0 Loop time of 29.9065 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.962523419 -338.963442749 -338.963442749 Force two-norm initial, final = 0.523973 4.14064e-11 Force max component initial, final = 0.391861 1.82802e-11 Final line search alpha, max atom move = 1 1.82802e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.08 | 27.08 | 27.08 | 0.0 | 90.55 Neigh | 0.77948 | 0.77948 | 0.77948 | 0.0 | 2.61 Comm | 0.60154 | 0.60154 | 0.60154 | 0.0 | 2.01 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 1.443 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 811200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811200 -338.98798 -338.98798 -30.545294 -217.52142 276.22712 -150.34158 -338.98798 0 811300 -338.98825 -338.98825 0.52146785 -0.51819213 3.5017005 -1.4191048 -338.98825 0 811400 -338.98826 -338.98826 -0.17849769 -0.68907751 -0.50512617 0.65871062 -338.98826 0 811500 -338.98826 -338.98826 -0.59431482 0.51136831 0.32724312 -2.6215559 -338.98826 0 811600 -338.98826 -338.98826 0.12865567 -0.042543784 -0.092700981 0.52121177 -338.98826 0 811700 -338.98826 -338.98826 0.01610611 0.012787893 0.015369184 0.020161253 -338.98826 0 811800 -338.98826 -338.98826 -0.0010187101 0.00048008103 0.00060639686 -0.0041426081 -338.98826 0 811900 -338.98826 -338.98826 -0.00072096264 -0.0030925279 -0.0034718806 0.0044015206 -338.98826 0 812000 -338.98826 -338.98826 -0.00034098997 -0.00032962481 -0.00066786401 -2.5481073e-05 -338.98826 0 812100 -338.98826 -338.98826 3.2154882e-05 0.00010639857 0.00011788785 -0.00012782177 -338.98826 0 812200 -338.98826 -338.98826 0.0001081904 0.00015707333 0.00015965984 7.8380267e-06 -338.98826 0 812250 -338.98826 -338.98826 -4.1768742e-06 -7.3980795e-06 -6.4489788e-06 1.3164357e-06 -338.98826 0 Loop time of 38.8934 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.987983115 -338.988256714 -338.988256714 Force two-norm initial, final = 0.457533 1.23131e-08 Force max component initial, final = 0.327985 8.78599e-09 Final line search alpha, max atom move = 1 8.78599e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.767 | 35.767 | 35.767 | 0.0 | 91.96 Neigh | 0.62271 | 0.62271 | 0.62271 | 0.0 | 1.60 Comm | 0.66367 | 0.66367 | 0.66367 | 0.0 | 1.71 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.002768 | 0.002768 | 0.002768 | 0.0 | 0.01 Other | | 1.837 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812250 -338.98535 -338.98535 3.1940427 -302.84428 292.34618 20.080222 -338.98535 0 812300 -338.98547 -338.98547 0.15767293 -0.75100077 0.22011213 1.0039074 -338.98547 0 812400 -338.98547 -338.98547 1.7074578 0.87692678 2.4677111 1.7777354 -338.98547 0 812500 -338.98547 -338.98547 0.84277908 0.51354514 1.5378387 0.47695335 -338.98547 0 812600 -338.98547 -338.98547 0.18469216 -0.12610526 0.088444827 0.59173692 -338.98547 0 812700 -338.98547 -338.98547 -0.25698211 -0.50542473 -0.13056384 -0.13495775 -338.98547 0 812800 -338.98547 -338.98547 0.089442146 0.037593405 0.21514729 0.015585742 -338.98547 0 812900 -338.98547 -338.98547 -0.033247995 0.023560414 -0.062066255 -0.061238144 -338.98547 0 813000 -338.98547 -338.98547 -0.045205296 -0.028039868 -0.13829842 0.030722397 -338.98547 0 813100 -338.98547 -338.98547 -0.00060934942 -0.00057610115 0.0010275012 -0.0022794483 -338.98547 0 813200 -338.98547 -338.98547 4.3632e-06 0.0001538535 0.0014816696 -0.0016224335 -338.98547 0 813259 -338.98547 -338.98547 -0.00019107676 -0.00055142527 -0.00013151843 0.00010971342 -338.98547 0 Loop time of 36.8852 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.985348069 -338.985473652 -338.985473652 Force two-norm initial, final = 0.500667 7.49091e-07 Force max component initial, final = 0.35958 6.54934e-07 Final line search alpha, max atom move = 1 6.54934e-07 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.572 | 34.572 | 34.572 | 0.0 | 93.73 Neigh | 0.10033 | 0.10033 | 0.10033 | 0.0 | 0.27 Comm | 0.60474 | 0.60474 | 0.60474 | 0.0 | 1.64 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0026441 | 0.0026441 | 0.0026441 | 0.0 | 0.01 Other | | 1.605 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 813259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813259 -338.95943 -338.95943 33.929368 -360.81976 296.70022 165.90764 -338.95943 0 813300 -338.95976 -338.95976 15.114166 17.139517 -2.8573039 31.060285 -338.95976 0 813400 -338.95978 -338.95978 0.28188822 -0.41311204 0.37470583 0.88407088 -338.95978 0 813500 -338.95978 -338.95978 0.26893122 0.070905751 1.2105361 -0.47464821 -338.95978 0 813600 -338.95978 -338.95978 0.68311933 0.38395125 0.85878376 0.80662297 -338.95978 0 813700 -338.95978 -338.95978 -0.012528592 -0.024466149 -0.07648413 0.063364504 -338.95978 0 813800 -338.95978 -338.95978 -0.0064564845 -0.0035930023 -0.0091697861 -0.0066066651 -338.95978 0 813900 -338.95978 -338.95978 -1.1357827e-05 4.5196215e-05 -0.00016132979 8.2060094e-05 -338.95978 0 814000 -338.95978 -338.95978 1.7256359e-06 2.1903986e-06 1.6933587e-06 1.2931504e-06 -338.95978 0 814100 -338.95978 -338.95978 -2.3258354e-08 -5.454152e-09 -2.9859015e-08 -3.4461894e-08 -338.95978 0 814188 -338.95978 -338.95978 2.5863132e-09 4.8462832e-09 1.2318028e-08 -9.4053718e-09 -338.95978 0 Loop time of 34.1178 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.959430262 -338.95977988 -338.95977988 Force two-norm initial, final = 0.591626 1.97216e-11 Force max component initial, final = 0.428419 1.46219e-11 Final line search alpha, max atom move = 1 1.46219e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.697 | 31.697 | 31.697 | 0.0 | 92.91 Neigh | 0.44788 | 0.44788 | 0.44788 | 0.0 | 1.31 Comm | 0.49752 | 0.49752 | 0.49752 | 0.0 | 1.46 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.01 Other | | 1.472 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814188 -338.91695 -338.91695 51.747264 -396.89346 286.59107 265.54418 -338.91695 0 814200 -338.91754 -338.91754 37.346957 6.9861304 -34.557462 139.6122 -338.91754 0 814300 -338.91764 -338.91764 -6.1093741 -6.2734016 -8.1301363 -3.9245843 -338.91764 0 814400 -338.91764 -338.91764 -1.4330401 -1.6750578 -2.3874139 -0.2366486 -338.91764 0 814500 -338.91764 -338.91764 0.4929485 0.44946892 0.55669296 0.47268363 -338.91764 0 814600 -338.91764 -338.91764 -0.0053869695 0.11764734 -0.12822638 -0.0055818703 -338.91764 0 814700 -338.91764 -338.91764 0.0027263763 0.0081934864 -7.6140614e-05 6.1783051e-05 -338.91764 0 814762 -338.91764 -338.91764 -0.00078232059 -0.0069628581 0.0033495415 0.0012663548 -338.91764 0 Loop time of 21.4982 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916951402 -338.917638962 -338.917638962 Force two-norm initial, final = 0.668158 9.35895e-06 Force max component initial, final = 0.471279 8.27164e-06 Final line search alpha, max atom move = 1 8.27164e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 90.56 Neigh | 0.70305 | 0.70305 | 0.70305 | 0.0 | 3.27 Comm | 0.32301 | 0.32301 | 0.32301 | 0.0 | 1.50 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.01 Other | | 1.001 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 814762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814762 -338.86527 -338.86527 63.499918 -399.71304 264.82988 325.38292 -338.86527 0 814800 -338.86615 -338.86615 46.302064 0.30451672 83.121733 55.479942 -338.86615 0 814900 -338.8662 -338.8662 1.2666492 1.8942723 1.4910664 0.41460876 -338.8662 0 815000 -338.8662 -338.8662 -0.4528465 -0.70486879 -0.90299718 0.24932648 -338.8662 0 815100 -338.8662 -338.8662 -0.18861173 0.46383107 -0.39041567 -0.63925058 -338.8662 0 815200 -338.8662 -338.8662 0.0064103525 0.021033383 -0.04714274 0.045340414 -338.8662 0 815300 -338.8662 -338.8662 -0.0062014998 -0.003621887 -0.01736418 0.0023815681 -338.8662 0 815400 -338.8662 -338.8662 0.0017500774 0.0026766411 -0.00084330954 0.0034169007 -338.8662 0 815500 -338.8662 -338.8662 -0.00022195497 -0.00028669553 -0.00027465884 -0.00010451055 -338.8662 0 815600 -338.8662 -338.8662 6.7636354e-09 8.9427442e-09 5.5725111e-09 5.775651e-09 -338.8662 0 815672 -338.8662 -338.8662 -3.3986768e-09 -1.0780831e-08 1.1409784e-09 -5.561784e-10 -338.8662 0 Loop time of 33.6201 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.86527056 -338.866198131 -338.866198131 Force two-norm initial, final = 0.697839 1.34956e-11 Force max component initial, final = 0.474663 1.28082e-11 Final line search alpha, max atom move = 1 1.28082e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.64 | 30.64 | 30.64 | 0.0 | 91.13 Neigh | 0.67455 | 0.67455 | 0.67455 | 0.0 | 2.01 Comm | 0.64879 | 0.64879 | 0.64879 | 0.0 | 1.93 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.043221 | 0.043221 | 0.043221 | 0.0 | 0.13 Other | | 1.613 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815672 -338.81129 -338.81129 67.349982 -374.47857 234.53507 341.99344 -338.81129 0 815700 -338.81218 -338.81218 1.0948074 14.316669 -9.6502749 -1.3819719 -338.81218 0 815800 -338.81226 -338.81226 2.5826592 0.7585734 2.6418664 4.3475377 -338.81226 0 815900 -338.81226 -338.81226 0.26087108 0.21793912 0.81772175 -0.25304763 -338.81226 0 816000 -338.81227 -338.81227 -0.85519538 -0.98634597 -0.0017204957 -1.5775197 -338.81227 0 816100 -338.81227 -338.81227 0.11589433 0.10280809 0.13978142 0.10509348 -338.81227 0 816200 -338.81227 -338.81227 -0.0086336426 -0.018512894 -0.015759987 0.0083719529 -338.81227 0 816300 -338.81227 -338.81227 0.0038060782 0.0048371466 0.0048104155 0.0017706726 -338.81227 0 816400 -338.81227 -338.81227 3.314089e-05 4.1108646e-05 3.101432e-05 2.7299704e-05 -338.81227 0 816500 -338.81227 -338.81227 7.7169316e-09 1.4387333e-08 -8.3526614e-11 8.8469881e-09 -338.81227 0 816600 -338.81227 -338.81227 2.9744841e-09 -6.2887744e-09 1.3537138e-08 1.6750892e-09 -338.81227 0 816670 -338.81227 -338.81227 -5.6319366e-09 -9.1556949e-09 -6.039675e-09 -1.7004399e-09 -338.81227 0 Loop time of 36.7789 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.811293959 -338.812267357 -338.812267357 Force two-norm initial, final = 0.67462 1.43237e-11 Force max component initial, final = 0.444736 1.08782e-11 Final line search alpha, max atom move = 1 1.08782e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.905 | 33.905 | 33.905 | 0.0 | 92.19 Neigh | 0.55726 | 0.55726 | 0.55726 | 0.0 | 1.52 Comm | 0.72337 | 0.72337 | 0.72337 | 0.0 | 1.97 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0025566 | 0.0025566 | 0.0025566 | 0.0 | 0.01 Other | | 1.59 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816670 -338.76093 -338.76093 63.590833 -327.83874 195.63175 322.97949 -338.76093 0 816700 -338.76169 -338.76169 -29.847147 -58.950784 -16.702851 -13.887805 -338.76169 0 816800 -338.76176 -338.76176 -5.4931388 6.010787 0.24535108 -22.735554 -338.76176 0 816900 -338.76176 -338.76176 -0.19729295 -0.43228942 0.0051333478 -0.16472278 -338.76176 0 817000 -338.76176 -338.76176 0.46222028 0.41258813 0.45001197 0.52406073 -338.76176 0 817100 -338.76176 -338.76176 0.047527799 -0.1887197 0.16201293 0.16929017 -338.76176 0 817200 -338.76176 -338.76176 0.020939073 -0.041588912 -0.026780551 0.13118668 -338.76176 0 817300 -338.76176 -338.76176 -0.030311567 -0.03006578 -0.030006308 -0.030862615 -338.76176 0 817374 -338.76176 -338.76176 -0.0015364364 0.0085255565 -0.010984531 -0.0021503348 -338.76176 0 Loop time of 26.7282 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.760928404 -338.761761513 -338.761761513 Force two-norm initial, final = 0.604736 1.81759e-05 Force max component initial, final = 0.389384 1.30455e-05 Final line search alpha, max atom move = 1 1.30455e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.759 | 23.759 | 23.759 | 0.0 | 88.89 Neigh | 1.1505 | 1.1505 | 1.1505 | 0.0 | 4.30 Comm | 0.61784 | 0.61784 | 0.61784 | 0.0 | 2.31 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.199 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817374 -338.71882 -338.71882 51.605893 -263.92223 150.38575 268.35416 -338.71882 0 817400 -338.71935 -338.71935 0.39552044 -0.8262711 1.6494594 0.363373 -338.71935 0 817500 -338.71939 -338.71939 -1.7174973 -3.5616047 -0.19382408 -1.3970632 -338.71939 0 817600 -338.71939 -338.71939 0.94608721 1.3232809 1.3819504 0.13303033 -338.71939 0 817700 -338.71939 -338.71939 -0.40140599 -0.1476074 -0.00011257031 -1.056498 -338.71939 0 817800 -338.7194 -338.7194 -0.10137637 -0.1078216 -0.1553701 -0.040937416 -338.7194 0 817900 -338.7194 -338.7194 -0.013961535 0.015786506 -0.013704759 -0.043966353 -338.7194 0 818000 -338.7194 -338.7194 -0.0021472376 0.0074167235 0.026563004 -0.040421441 -338.7194 0 818100 -338.7194 -338.7194 -0.013686598 -0.0051877458 -0.0069905022 -0.028881545 -338.7194 0 818200 -338.7194 -338.7194 -0.0022852973 0.00015194282 -0.0068277739 -0.00018006091 -338.7194 0 818300 -338.7194 -338.7194 -0.001039208 -0.0038750324 0.00088777564 -0.00013036716 -338.7194 0 818380 -338.7194 -338.7194 0.0011278473 -2.2568636e-05 0.0022744036 0.0011317069 -338.7194 0 Loop time of 36.9628 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.718821667 -338.719395076 -338.719395076 Force two-norm initial, final = 0.490783 3.13222e-06 Force max component initial, final = 0.318762 2.70148e-06 Final line search alpha, max atom move = 1 2.70148e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.787 | 33.787 | 33.787 | 0.0 | 91.41 Neigh | 0.56861 | 0.56861 | 0.56861 | 0.0 | 1.54 Comm | 0.85499 | 0.85499 | 0.85499 | 0.0 | 2.31 Output | 0.020982 | 0.020982 | 0.020982 | 0.0 | 0.06 Modify | 0.039306 | 0.039306 | 0.039306 | 0.0 | 0.11 Other | | 1.692 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 818380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818380 -338.68835 -338.68835 40.037746 -182.93833 104.34145 198.71012 -338.68835 0 818400 -338.68861 -338.68861 -46.404824 -60.606352 -46.814936 -31.793184 -338.68861 0 818500 -338.68866 -338.68866 -0.010513953 2.2424113 -5.1900501 2.916097 -338.68866 0 818600 -338.68866 -338.68866 0.030480325 -0.65855242 0.85856442 -0.10857103 -338.68866 0 818700 -338.68866 -338.68866 -0.41678912 -0.34620795 -0.47343289 -0.4307265 -338.68866 0 818800 -338.68866 -338.68866 0.020131027 0.062966245 0.07659135 -0.079164515 -338.68866 0 818900 -338.68866 -338.68866 -0.027749767 -0.032356881 -0.019177857 -0.031714562 -338.68866 0 818941 -338.68866 -338.68866 -0.0019403624 0.01225222 -0.001528746 -0.016544561 -338.68866 0 Loop time of 20.8358 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.688354733 -338.688658313 -338.688658313 Force two-norm initial, final = 0.350875 2.58275e-05 Force max component initial, final = 0.236056 1.96528e-05 Final line search alpha, max atom move = 1 1.96528e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.047 | 19.047 | 19.047 | 0.0 | 91.41 Neigh | 0.50657 | 0.50657 | 0.50657 | 0.0 | 2.43 Comm | 0.31219 | 0.31219 | 0.31219 | 0.0 | 1.50 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.11 Other | | 0.9478 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 818941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818941 -338.67175 -338.67175 21.723006 -98.666749 55.880841 107.95493 -338.67175 0 819000 -338.67185 -338.67185 -5.1921054 -8.5450403 -4.4582839 -2.5729919 -338.67185 0 819100 -338.67185 -338.67185 -0.26964106 0.18988654 -1.0857133 0.086903547 -338.67185 0 819200 -338.67185 -338.67185 -0.23521108 0.37008033 0.10688363 -1.1825972 -338.67185 0 819300 -338.67185 -338.67185 0.091147946 -0.0014566902 -0.17705746 0.45195799 -338.67185 0 819400 -338.67185 -338.67185 -0.04783182 -0.039569215 0.11052359 -0.21444984 -338.67185 0 819500 -338.67185 -338.67185 -0.0013739706 -0.0033859852 -0.001448004 0.00071207728 -338.67185 0 819600 -338.67185 -338.67185 -6.8441168e-05 3.2664875e-05 -0.00022878366 -9.2047217e-06 -338.67185 0 819654 -338.67185 -338.67185 -1.1796839e-06 -0.0001184859 0.00010922354 5.7233065e-06 -338.67185 0 Loop time of 25.9489 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.671754534 -338.671848168 -338.671848168 Force two-norm initial, final = 0.189948 1.93245e-07 Force max component initial, final = 0.128252 1.40778e-07 Final line search alpha, max atom move = 1 1.40778e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.302 | 24.302 | 24.302 | 0.0 | 93.65 Neigh | 0.09302 | 0.09302 | 0.09302 | 0.0 | 0.36 Comm | 0.43381 | 0.43381 | 0.43381 | 0.0 | 1.67 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 1.118 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819654 -338.67013 -338.67013 0.93365236 -11.204765 4.7179656 9.2877563 -338.67013 0 819700 -338.67014 -338.67014 -0.14232773 -0.36424537 -0.13391971 0.071181888 -338.67014 0 819800 -338.67014 -338.67014 -0.32753744 -0.30809728 -0.62514438 -0.04937067 -338.67014 0 819900 -338.67014 -338.67014 -0.042011488 0.2809983 -0.55364492 0.14661216 -338.67014 0 820000 -338.67014 -338.67014 -0.064496268 0.19374346 -0.36293562 -0.024296642 -338.67014 0 820100 -338.67014 -338.67014 0.12315131 0.15043969 0.22749525 -0.0084810026 -338.67014 0 820200 -338.67014 -338.67014 0.014357545 -0.0010769836 -0.017833677 0.061983295 -338.67014 0 820300 -338.67014 -338.67014 -0.0060138739 -0.0063260973 -0.007992124 -0.0037234003 -338.67014 0 820400 -338.67014 -338.67014 4.3927374e-05 7.4406032e-05 -1.0390935e-05 6.7767024e-05 -338.67014 0 820500 -338.67014 -338.67014 1.60927e-06 2.6817454e-06 1.9712967e-06 1.747678e-07 -338.67014 0 820600 -338.67014 -338.67014 -2.7112301e-08 1.8409608e-08 -4.2555102e-08 -5.7191409e-08 -338.67014 0 820662 -338.67014 -338.67014 1.9853641e-08 3.1056705e-08 1.1948965e-08 1.6555254e-08 -338.67014 0 Loop time of 36.4804 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.670131352 -338.670137728 -338.670137728 Force two-norm initial, final = 0.0208705 5.68658e-11 Force max component initial, final = 0.0133118 3.68973e-11 Final line search alpha, max atom move = 1 3.68973e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.126 | 34.126 | 34.126 | 0.0 | 93.55 Neigh | 0.0037642 | 0.0037642 | 0.0037642 | 0.0 | 0.01 Comm | 0.56333 | 0.56333 | 0.56333 | 0.0 | 1.54 Output | 0.020933 | 0.020933 | 0.020933 | 0.0 | 0.06 Modify | 0.022999 | 0.022999 | 0.022999 | 0.0 | 0.06 Other | | 1.744 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 820662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820662 -338.68357 -338.68357 -17.567519 77.84503 -44.952607 -85.59498 -338.68357 0 820700 -338.68363 -338.68363 -12.035092 -23.052725 -8.2699326 -4.7826188 -338.68363 0 820800 -338.68364 -338.68364 -0.73727253 -1.439341 -1.9140023 1.1415257 -338.68364 0 820900 -338.68364 -338.68364 -0.16970014 -0.43112918 0.33799647 -0.41596771 -338.68364 0 821000 -338.68364 -338.68364 0.015626638 -0.077358549 0.05011661 0.074121854 -338.68364 0 821100 -338.68364 -338.68364 0.17920038 0.30463934 -0.08260106 0.31556286 -338.68364 0 821200 -338.68364 -338.68364 -0.019325925 -0.0056246409 -0.029817724 -0.022535408 -338.68364 0 821300 -338.68364 -338.68364 0.0070421588 0.010999909 0.023155351 -0.013028784 -338.68364 0 821400 -338.68364 -338.68364 1.7924461e-05 2.1730955e-05 1.0018632e-05 2.2023795e-05 -338.68364 0 821500 -338.68364 -338.68364 -1.3833071e-08 4.6520835e-08 -4.3295155e-08 -4.4724893e-08 -338.68364 0 821563 -338.68364 -338.68364 -7.1149916e-09 -1.2868837e-08 -9.0594782e-09 5.8334009e-10 -338.68364 0 Loop time of 32.9006 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.68357464 -338.68363714 -338.68363714 Force two-norm initial, final = 0.150775 2.13814e-11 Force max component initial, final = 0.101691 1.52875e-11 Final line search alpha, max atom move = 1 1.52875e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.59 | 30.59 | 30.59 | 0.0 | 92.98 Neigh | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.48 Comm | 0.705 | 0.705 | 0.705 | 0.0 | 2.14 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 0.01 Other | | 1.446 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821563 -338.71116 -338.71116 -35.113254 163.77438 -93.033676 -176.08047 -338.71116 0 821600 -338.71139 -338.71139 -1.0057869 2.3333277 -0.46342924 -4.8872592 -338.71139 0 821700 -338.71141 -338.71141 1.2136486 -0.345338 0.21281166 3.7734721 -338.71141 0 821800 -338.71141 -338.71141 0.22235877 0.86058299 0.57341203 -0.76691872 -338.71141 0 821900 -338.71141 -338.71141 0.47888354 0.38811999 0.56039323 0.48813742 -338.71141 0 822000 -338.71141 -338.71141 -0.043974417 -0.067265166 -0.075248487 0.010590403 -338.71141 0 822100 -338.71141 -338.71141 0.035742008 0.02941325 0.024203222 0.053609552 -338.71141 0 822200 -338.71141 -338.71141 -0.0049142219 -0.0053701944 -0.0020449206 -0.0073275509 -338.71141 0 822300 -338.71141 -338.71141 -0.00011805342 -0.0018896535 0.001805214 -0.00026972084 -338.71141 0 822400 -338.71141 -338.71141 1.4355469e-08 3.2437829e-08 2.303343e-08 -1.2404852e-08 -338.71141 0 822500 -338.71141 -338.71141 -8.0045967e-09 -1.4025528e-09 -2.1393694e-08 -1.2175437e-09 -338.71141 0 822502 -338.71141 -338.71141 -9.6068694e-09 -3.7991141e-09 -1.0963832e-08 -1.4057662e-08 -338.71141 0 Loop time of 34.6094 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 = -338.71116246 -338.711408309 -338.711408309 Force two-norm initial, final = 0.312498 2.42831e-11 Force max component initial, final = 0.209187 1.67017e-11 Final line search alpha, max atom move = 1 1.67017e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.952 | 31.952 | 31.952 | 0.0 | 92.32 Neigh | 0.50424 | 0.50424 | 0.50424 | 0.0 | 1.46 Comm | 0.56221 | 0.56221 | 0.56221 | 0.0 | 1.62 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.039101 | 0.039101 | 0.039101 | 0.0 | 0.11 Other | | 1.551 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822502 -338.75092 -338.75092 -50.366554 239.38033 -139.77299 -250.707 -338.75092 0 822600 -338.75142 -338.75142 -6.3676705 -8.9232047 -7.2103692 -2.9694376 -338.75142 0 822700 -338.75143 -338.75143 0.28508657 1.2160982 -0.12675038 -0.23408807 -338.75143 0 822800 -338.75143 -338.75143 0.39531453 0.77836597 -0.18229696 0.58987457 -338.75143 0 822895 -338.75143 -338.75143 -0.037544854 -0.049056135 -0.013840062 -0.049738365 -338.75143 0 Loop time of 15.535 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 = -338.750920479 -338.75142574 -338.75142574 Force two-norm initial, final = 0.452654 9.78846e-05 Force max component initial, final = 0.297829 5.90914e-05 Final line search alpha, max atom move = 1 5.90914e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 85.59 Neigh | 1.2293 | 1.2293 | 1.2293 | 0.0 | 7.91 Comm | 0.3354 | 0.3354 | 0.3354 | 0.0 | 2.16 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.01 Other | | 0.6729 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 822895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822895 -338.79969 -338.79969 -60.802212 305.8086 -182.52402 -305.69122 -338.79969 0 822900 -338.80019 -338.80019 -85.90143 -51.052729 -151.3838 -55.267758 -338.80019 0 823000 -338.80045 -338.80045 -0.70909297 1.4177589 -1.2627356 -2.2823022 -338.80045 0 823100 -338.80046 -338.80046 -0.43183652 -0.0049053383 -0.58119004 -0.70941419 -338.80046 0 823200 -338.80046 -338.80046 -0.2489515 -0.29160322 -0.26474316 -0.19050812 -338.80046 0 823300 -338.80046 -338.80046 0.025324529 0.030626605 0.01974048 0.025606501 -338.80046 0 823400 -338.80046 -338.80046 0.015975332 0.016421134 0.02767709 0.0038277723 -338.80046 0 823500 -338.80046 -338.80046 -0.00077648524 0.0020535487 -7.5076365e-05 -0.004307928 -338.80046 0 823600 -338.80046 -338.80046 -1.1663931e-07 -3.5584828e-06 4.9585399e-06 -1.749975e-06 -338.80046 0 823683 -338.80046 -338.80046 1.6045502e-09 -3.0520624e-08 -7.416645e-10 3.6075939e-08 -338.80046 0 Loop time of 29.2618 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.799692199 -338.80045694 -338.80045694 Force two-norm initial, final = 0.567734 5.86879e-11 Force max component initial, final = 0.363256 4.28572e-11 Final line search alpha, max atom move = 1 4.28572e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.711 | 26.711 | 26.711 | 0.0 | 91.28 Neigh | 0.63616 | 0.63616 | 0.63616 | 0.0 | 2.17 Comm | 0.49841 | 0.49841 | 0.49841 | 0.0 | 1.70 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.018373 | 0.018373 | 0.018373 | 0.0 | 0.06 Other | | 1.397 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 823683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823683 -338.8531 -338.8531 -66.153093 354.13825 -221.18722 -331.41031 -338.8531 0 823700 -338.85391 -338.85391 24.930392 47.432114 18.234776 9.1242869 -338.85391 0 823800 -338.85403 -338.85403 -2.6237159 -5.0320826 2.2333307 -5.0723959 -338.85403 0 823900 -338.85403 -338.85403 -0.29662161 -1.0199449 -0.34108802 0.47116811 -338.85403 0 824000 -338.85403 -338.85403 0.035905499 0.99308918 0.71827426 -1.6036469 -338.85403 0 824100 -338.85403 -338.85403 0.068293806 -0.245168 0.83758225 -0.38753283 -338.85403 0 824200 -338.85403 -338.85403 -0.10776542 -0.34496874 -0.1498776 0.17155007 -338.85403 0 824300 -338.85403 -338.85403 0.18165143 0.23141654 0.26416059 0.049377162 -338.85403 0 824400 -338.85403 -338.85403 0.0049875699 0.046949238 -0.0033856013 -0.028600927 -338.85403 0 824500 -338.85403 -338.85403 0.0062954038 -0.020079221 0.025438594 0.013526838 -338.85403 0 824508 -338.85403 -338.85403 0.0091747576 0.0090522342 0.01869787 -0.0002258314 -338.85403 0 Loop time of 30.6646 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.853100683 -338.854031873 -338.854031873 Force two-norm initial, final = 0.64386 3.41403e-05 Force max component initial, final = 0.420627 2.22109e-05 Final line search alpha, max atom move = 1 2.22109e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.938 | 27.938 | 27.938 | 0.0 | 91.11 Neigh | 0.83413 | 0.83413 | 0.83413 | 0.0 | 2.72 Comm | 0.58113 | 0.58113 | 0.58113 | 0.0 | 1.90 Output | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.07 Modify | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.07 Other | | 1.268 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 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 : 824508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824508 -338.90553 -338.90553 -63.309253 384.18672 -251.42777 -322.68671 -338.90553 0 824600 -338.90645 -338.90645 -9.978397 -40.482908 13.332301 -2.7845843 -338.90645 0 824700 -338.90646 -338.90646 0.777982 2.2183261 0.67949205 -0.56387216 -338.90646 0 824800 -338.90646 -338.90646 -0.21915355 -0.16754529 -0.88817918 0.39826381 -338.90646 0 824900 -338.90646 -338.90646 -0.14214193 -0.23830031 -0.082919492 -0.105206 -338.90646 0 825000 -338.90646 -338.90646 0.061677224 0.16590253 0.077608449 -0.05847931 -338.90646 0 825100 -338.90646 -338.90646 0.11498326 0.091534987 0.062216863 0.19119793 -338.90646 0 825200 -338.90646 -338.90646 0.018795014 -0.010200421 0.023670793 0.042914671 -338.90646 0 825300 -338.90646 -338.90646 -0.0057280381 0.027221258 -0.022972852 -0.02143252 -338.90646 0 825400 -338.90646 -338.90646 0.0030219523 0.010295737 0.011522517 -0.012752398 -338.90646 0 825500 -338.90646 -338.90646 0.00016825877 0.00067426719 0.00021366576 -0.00038315664 -338.90646 0 825600 -338.90646 -338.90646 0.00015121431 0.00013372949 0.00017071395 0.0001491995 -338.90646 0 825661 -338.90646 -338.90646 -3.8173995e-08 -4.0858118e-08 -4.964009e-08 -2.4023779e-08 -338.90646 0 Loop time of 42.5146 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.905534405 -338.906460881 -338.906460881 Force two-norm initial, final = 0.676241 1.10934e-10 Force max component initial, final = 0.456272 5.89636e-11 Final line search alpha, max atom move = 1 5.89636e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.859 | 38.859 | 38.859 | 0.0 | 91.40 Neigh | 0.79264 | 0.79264 | 0.79264 | 0.0 | 1.86 Comm | 0.88182 | 0.88182 | 0.88182 | 0.0 | 2.07 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.00 Modify | 0.019266 | 0.019266 | 0.019266 | 0.0 | 0.05 Other | | 1.962 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 825661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825661 -338.95036 -338.95036 -53.576441 390.60581 -276.36852 -274.96661 -338.95036 0 825700 -338.95105 -338.95105 4.7495665 -17.034766 10.097794 21.185671 -338.95105 0 825800 -338.95109 -338.95109 0.77070721 2.6764553 -1.3419758 0.97764221 -338.95109 0 825900 -338.95109 -338.95109 -0.26766191 -0.49093898 0.21285231 -0.52489905 -338.95109 0 826000 -338.95109 -338.95109 0.050445984 -0.12283829 0.3601102 -0.085933958 -338.95109 0 826100 -338.95109 -338.95109 -0.036327583 -0.070892363 -0.23294616 0.19485577 -338.95109 0 826200 -338.95109 -338.95109 0.0012229688 -0.011558768 0.0037231407 0.011504533 -338.95109 0 826300 -338.95109 -338.95109 -0.00043458741 -0.001008653 -0.00084038058 0.00054527131 -338.95109 0 826322 -338.95109 -338.95109 0.0018228365 0.0011070963 0.00083102875 0.0035303844 -338.95109 0 Loop time of 24.4158 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.950357233 -338.951088058 -338.951088058 Force two-norm initial, final = 0.662619 4.51597e-06 Force max component initial, final = 0.463853 4.19284e-06 Final line search alpha, max atom move = 1 4.19284e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.417 | 22.417 | 22.417 | 0.0 | 91.81 Neigh | 0.57613 | 0.57613 | 0.57613 | 0.0 | 2.36 Comm | 0.40452 | 0.40452 | 0.40452 | 0.0 | 1.66 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.058817 | 0.058817 | 0.058817 | 0.0 | 0.24 Other | | 0.9592 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 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 : 826322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826322 -338.98034 -338.98034 -37.112771 365.75668 -291.6806 -185.4144 -338.98034 0 826400 -338.98075 -338.98075 0.86934251 1.3210961 1.241322 0.045609347 -338.98075 0 826500 -338.98075 -338.98075 -2.5825842 -4.267118 -2.8839354 -0.59669906 -338.98075 0 826600 -338.98075 -338.98075 0.2848268 0.79626157 0.61662334 -0.55840451 -338.98075 0 826700 -338.98075 -338.98075 -0.03649948 0.10892413 -0.029245184 -0.18917738 -338.98075 0 826800 -338.98075 -338.98075 -0.056359749 -0.023259869 -0.17192126 0.026101881 -338.98075 0 826900 -338.98075 -338.98075 0.020302374 0.026974217 0.010511369 0.023421537 -338.98075 0 827000 -338.98075 -338.98075 -0.00088557304 0.028603379 -0.0073641971 -0.023895901 -338.98075 0 827100 -338.98075 -338.98075 -0.00033432962 0.00020171583 0.00016526522 -0.0013699699 -338.98075 0 827200 -338.98075 -338.98075 -1.0790575e-06 -2.1045444e-06 -3.4689345e-07 -7.8573467e-07 -338.98075 0 827212 -338.98075 -338.98075 -6.1807708e-08 -7.6261585e-08 2.4755737e-07 -3.5671891e-07 -338.98075 0 Loop time of 32.5831 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.980335626 -338.980753094 -338.980753094 Force two-norm initial, final = 0.601222 5.26027e-10 Force max component initial, final = 0.434311 4.23601e-10 Final line search alpha, max atom move = 1 4.23601e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 92.12 Neigh | 0.26401 | 0.26401 | 0.26401 | 0.0 | 0.81 Comm | 0.55788 | 0.55788 | 0.55788 | 0.0 | 1.71 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.0022354 | 0.0022354 | 0.0022354 | 0.0 | 0.01 Other | | 1.743 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827212 -338.98861 -338.98861 -9.7786066 315.78998 -293.41687 -51.708926 -338.98861 0 827300 -338.98876 -338.98876 1.0466208 0.31469818 2.4312782 0.39388601 -338.98876 0 827400 -338.98876 -338.98876 1.2091254 0.14584289 1.4542392 2.0272943 -338.98876 0 827500 -338.98876 -338.98876 0.45210977 -0.583869 1.4443736 0.49582466 -338.98876 0 827600 -338.98876 -338.98876 0.15725282 0.21035687 0.20146226 0.059939321 -338.98876 0 827700 -338.98876 -338.98876 0.11224173 0.091548026 0.082016714 0.16316044 -338.98876 0 827800 -338.98876 -338.98876 -0.049172659 -0.038921065 -0.076931499 -0.031665412 -338.98876 0 827900 -338.98876 -338.98876 -0.014841101 -0.024555686 -0.021073161 0.0011055436 -338.98876 0 828000 -338.98876 -338.98876 0.00041329073 -0.0017366133 -0.0010930961 0.0040695817 -338.98876 0 828026 -338.98876 -338.98876 6.6770555e-05 0.0021967902 -0.0015239816 -0.00047249695 -338.98876 0 Loop time of 29.6974 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.988613751 -338.988762137 -338.988762137 Force two-norm initial, final = 0.516045 3.2422e-06 Force max component initial, final = 0.374954 2.60749e-06 Final line search alpha, max atom move = 1 2.60749e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.678 | 27.678 | 27.678 | 0.0 | 93.20 Neigh | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.50 Comm | 0.54775 | 0.54775 | 0.54775 | 0.0 | 1.84 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.08 Other | | 1.301 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 828026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828026 -338.96976 -338.96976 23.876159 240.86367 -284.05947 114.82428 -338.96976 0 828100 -338.96996 -338.96996 0.32630914 2.8144151 -3.2674157 1.431928 -338.96996 0 828200 -338.96997 -338.96997 0.62680835 -0.099278293 1.4952327 0.48447062 -338.96997 0 828300 -338.96997 -338.96997 -0.59742782 2.1711629 -2.1640738 -1.7993726 -338.96997 0 828400 -338.96997 -338.96997 -0.15310349 -0.28421019 -0.19634646 0.021246198 -338.96997 0 828500 -338.96997 -338.96997 -0.013037793 0.0014898675 0.0091835003 -0.049786746 -338.96997 0 828600 -338.96997 -338.96997 0.011378958 -0.0059080674 0.00019292055 0.039852022 -338.96997 0 828694 -338.96997 -338.96997 -0.003778505 -0.0062899049 -0.0054867801 0.00044117014 -338.96997 0 Loop time of 24.5021 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.969763927 -338.96996963 -338.96996963 Force two-norm initial, final = 0.464927 1.08059e-05 Force max component initial, final = 0.337274 7.46653e-06 Final line search alpha, max atom move = 1 7.46653e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.678 | 22.678 | 22.678 | 0.0 | 92.56 Neigh | 0.23808 | 0.23808 | 0.23808 | 0.0 | 0.97 Comm | 0.57733 | 0.57733 | 0.57733 | 0.0 | 2.36 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.01 Other | | 1.006 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 828694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828694 -338.92119 -338.92119 59.777773 141.35701 -262.70759 300.6839 -338.92119 0 828700 -338.92169 -338.92169 9.8899458 11.904861 22.102687 -4.3377106 -338.92169 0 828800 -338.92194 -338.92194 -7.0250973 -9.290761 -14.161648 2.3771169 -338.92194 0 828900 -338.92195 -338.92195 -0.75195625 -1.714551 -0.64871307 0.10739534 -338.92195 0 829000 -338.92195 -338.92195 0.31113301 0.34458601 0.54081231 0.04800072 -338.92195 0 829100 -338.92195 -338.92195 -0.0034431541 -0.0056798774 -0.0051051757 0.00045559073 -338.92195 0 829200 -338.92195 -338.92195 -0.0012428123 -0.003735863 -0.00070031896 0.00070774509 -338.92195 0 829300 -338.92195 -338.92195 -0.0029365704 -0.0049653412 -0.0064750517 0.0026306816 -338.92195 0 829400 -338.92195 -338.92195 -1.8551272e-05 -1.695825e-05 -2.2514055e-05 -1.6181511e-05 -338.92195 0 829500 -338.92195 -338.92195 -2.3610119e-08 2.926524e-09 -2.9739192e-08 -4.4017689e-08 -338.92195 0 829600 -338.92195 -338.92195 2.2439127e-08 4.7410709e-09 4.9477631e-08 1.3098679e-08 -338.92195 0 829658 -338.92195 -338.92195 4.6326817e-10 1.2435634e-09 6.5964295e-10 -5.1340178e-10 -338.92195 0 Loop time of 35.6259 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.921191975 -338.92194963 -338.92194963 Force two-norm initial, final = 0.514612 2.47308e-12 Force max component initial, final = 0.357019 1.47649e-12 Final line search alpha, max atom move = 1 1.47649e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.828 | 32.828 | 32.828 | 0.0 | 92.15 Neigh | 0.55942 | 0.55942 | 0.55942 | 0.0 | 1.57 Comm | 0.63477 | 0.63477 | 0.63477 | 0.0 | 1.78 Output | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.06 Modify | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.06 Other | | 1.56 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829658 -338.84379 -338.84379 96.980338 35.569143 -232.65062 488.02249 -338.84379 0 829700 -338.84551 -338.84551 -15.044516 -6.9921348 -23.90437 -14.237044 -338.84551 0 829800 -338.8456 -338.8456 0.79203986 1.5577194 0.90703854 -0.088638355 -338.8456 0 829900 -338.84561 -338.84561 0.29312321 0.47899519 0.34172935 0.058645085 -338.84561 0 830000 -338.84561 -338.84561 0.20184345 -0.57891977 0.33281128 0.85163884 -338.84561 0 830100 -338.84561 -338.84561 -0.00063524686 -0.11536974 0.04081555 0.072648445 -338.84561 0 830200 -338.84561 -338.84561 0.020638312 -0.17899771 0.020807623 0.22010503 -338.84561 0 830288 -338.84561 -338.84561 -0.013280243 0.0065029687 -0.017168457 -0.02917524 -338.84561 0 Loop time of 24.0276 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.843788263 -338.845605835 -338.845605835 Force two-norm initial, final = 0.666554 4.95653e-05 Force max component initial, final = 0.579504 3.46383e-05 Final line search alpha, max atom move = 1 3.46383e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.512 | 21.512 | 21.512 | 0.0 | 89.53 Neigh | 0.98592 | 0.98592 | 0.98592 | 0.0 | 4.10 Comm | 0.45312 | 0.45312 | 0.45312 | 0.0 | 1.89 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.09 Other | | 1.054 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 97 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 : 830288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830288 -338.74181 -338.74181 128.34663 -71.078434 -197.9764 654.09471 -338.74181 0 830300 -338.7443 -338.7443 67.236058 128.98937 -128.58354 201.30235 -338.7443 0 830400 -338.74494 -338.74494 -1.2336415 -2.117125 -2.7672375 1.1834382 -338.74494 0 830500 -338.74494 -338.74494 -0.16704075 -0.097663094 -0.23386505 -0.1695941 -338.74494 0 830600 -338.74494 -338.74494 -0.31050309 -0.40699233 -0.43835119 -0.086165753 -338.74494 0 830700 -338.74494 -338.74494 -0.049249941 -0.46492742 0.10889379 0.20828381 -338.74494 0 830800 -338.74494 -338.74494 -0.0010324419 -0.15000913 0.084097501 0.062814301 -338.74494 0 830900 -338.74494 -338.74494 0.013188517 -0.035395926 0.044184341 0.030777136 -338.74494 0 831000 -338.74494 -338.74494 0.0036074497 -0.048820892 -0.05972631 0.11936955 -338.74494 0 831100 -338.74494 -338.74494 0.0049138799 0.011366722 -0.002900696 0.0062756137 -338.74494 0 831133 -338.74494 -338.74494 -0.012891988 -0.011624753 -0.019834956 -0.0072162545 -338.74494 0 Loop time of 31.4301 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.741805382 -338.744943975 -338.744943975 Force two-norm initial, final = 0.848332 2.89402e-05 Force max component initial, final = 0.776812 2.35632e-05 Final line search alpha, max atom move = 1 2.35632e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.469 | 28.469 | 28.469 | 0.0 | 90.58 Neigh | 0.8036 | 0.8036 | 0.8036 | 0.0 | 2.56 Comm | 0.60331 | 0.60331 | 0.60331 | 0.0 | 1.92 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0022185 | 0.0022185 | 0.0022185 | 0.0 | 0.01 Other | | 1.551 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 831133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831133 -338.62186 -338.62186 153.26072 -166.59985 -161.32667 787.70868 -338.62186 0 831200 -338.62613 -338.62613 9.00496 23.602937 5.355453 -1.9435097 -338.62613 0 831300 -338.62624 -338.62624 4.032294 5.2059768 9.3729028 -2.4819974 -338.62624 0 831400 -338.62624 -338.62624 1.1109935 3.0182533 0.64239954 -0.32767245 -338.62624 0 831500 -338.62624 -338.62624 0.17116135 0.053001841 -1.0221202 1.4826024 -338.62624 0 831600 -338.62624 -338.62624 -0.49182793 -0.76367213 -0.43774761 -0.27406406 -338.62624 0 831700 -338.62624 -338.62624 -0.2329688 -0.23193589 -0.33235581 -0.1346147 -338.62624 0 831800 -338.62624 -338.62624 0.10919515 0.19271314 0.21378375 -0.078911451 -338.62624 0 831900 -338.62624 -338.62624 -0.041717054 -0.050603036 -0.0060363984 -0.068511728 -338.62624 0 832000 -338.62624 -338.62624 0.0016944665 0.0010762613 0.0015472194 0.0024599189 -338.62624 0 832100 -338.62624 -338.62624 0.00044084267 0.002405257 -0.00062463967 -0.00045808927 -338.62624 0 832144 -338.62624 -338.62624 0.00099671067 0.0013705079 0.0015757136 4.3910535e-05 -338.62624 0 Loop time of 37.642 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.621863097 -338.62624497 -338.62624497 Force two-norm initial, final = 1.01377 2.58722e-06 Force max component initial, final = 0.935665 1.8722e-06 Final line search alpha, max atom move = 1 1.8722e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.433 | 34.433 | 34.433 | 0.0 | 91.47 Neigh | 0.82815 | 0.82815 | 0.82815 | 0.0 | 2.20 Comm | 0.71241 | 0.71241 | 0.71241 | 0.0 | 1.89 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.00 Modify | 0.0026109 | 0.0026109 | 0.0026109 | 0.0 | 0.01 Other | | 1.665 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 832144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832144 -338.49159 -338.49159 169.7954 -237.04769 -127.94905 874.38295 -338.49159 0 832200 -338.49668 -338.49668 -17.00783 4.6956282 -41.628622 -14.090496 -338.49668 0 832300 -338.49681 -338.49681 1.9342027 2.2281562 2.8709587 0.70349303 -338.49681 0 832400 -338.49681 -338.49681 1.5935217 2.7129085 0.51883245 1.5488242 -338.49681 0 832500 -338.49682 -338.49682 -0.83324437 3.7384699 -6.0592026 -0.17900048 -338.49682 0 832600 -338.49682 -338.49682 -0.03343818 -0.32618531 0.085453078 0.14041769 -338.49682 0 832700 -338.49682 -338.49682 -0.0078930242 -0.0088358864 -0.0045760856 -0.010267101 -338.49682 0 832789 -338.49682 -338.49682 0.00036955394 0.00055469005 0.0005078855 4.6086267e-05 -338.49682 0 Loop time of 24.2241 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.491591426 -338.496815523 -338.496815523 Force two-norm initial, final = 1.12875 1.06438e-06 Force max component initial, final = 1.03885 6.59354e-07 Final line search alpha, max atom move = 1 6.59354e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 90.81 Neigh | 0.79523 | 0.79523 | 0.79523 | 0.0 | 3.28 Comm | 0.35729 | 0.35729 | 0.35729 | 0.0 | 1.47 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.01 Other | | 1.071 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 832789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832789 -338.3584 -338.3584 174.45642 -289.04841 -99.634716 912.05239 -338.3584 0 832800 -338.36272 -338.36272 -27.077514 -51.6903 -26.270375 -3.2718682 -338.36272 0 832900 -338.36389 -338.36389 -0.69530672 -1.7836461 -0.095729963 -0.2065441 -338.36389 0 833000 -338.36391 -338.36391 -1.0587326 0.10313758 -1.9455819 -1.3337536 -338.36391 0 833100 -338.36391 -338.36391 0.69579806 1.8508217 -0.93540964 1.1719822 -338.36391 0 833200 -338.36391 -338.36391 0.117666 0.67689829 -0.14535105 -0.17854923 -338.36391 0 833300 -338.36391 -338.36391 0.27922531 0.036792813 0.40287042 0.3980127 -338.36391 0 833400 -338.36391 -338.36391 -0.063708391 0.12627184 -0.14200579 -0.17539122 -338.36391 0 833500 -338.36391 -338.36391 -0.0033977106 -0.009154078 -0.010278053 0.0092389993 -338.36391 0 833600 -338.36391 -338.36391 0.0047148196 0.0073845793 0.0087016761 -0.0019417967 -338.36391 0 833700 -338.36391 -338.36391 -2.7969492e-05 -0.0012711479 -0.0013904068 0.0025776462 -338.36391 0 833800 -338.36391 -338.36391 -0.00063443997 -0.00072275124 -0.00086996859 -0.00031060009 -338.36391 0 833900 -338.36391 -338.36391 4.2677489e-08 -2.6897106e-06 4.5524608e-06 -1.7347177e-06 -338.36391 0 834000 -338.36391 -338.36391 5.368385e-08 -1.4294619e-08 7.727882e-08 9.806735e-08 -338.36391 0 834088 -338.36391 -338.36391 -3.5488307e-09 -7.0361393e-09 6.8506534e-09 -1.0461006e-08 -338.36391 0 Loop time of 47.8219 on 1 procs for 1299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.358400687 -338.363906928 -338.363906928 Force two-norm initial, final = 1.18556 2.83845e-11 Force max component initial, final = 1.08389 1.24291e-11 Final line search alpha, max atom move = 1 1.24291e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.299 | 44.299 | 44.299 | 0.0 | 92.63 Neigh | 0.60526 | 0.60526 | 0.60526 | 0.0 | 1.27 Comm | 0.75798 | 0.75798 | 0.75798 | 0.0 | 1.58 Output | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.00 Modify | 0.019752 | 0.019752 | 0.019752 | 0.0 | 0.04 Other | | 2.139 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834088 -338.22878 -338.22878 172.84367 -313.99012 -74.114817 906.63595 -338.22878 0 834100 -338.23296 -338.23296 11.565965 -72.968611 173.94627 -66.279764 -338.23296 0 834200 -338.23401 -338.23401 -6.9636874 -42.183944 33.075505 -11.782624 -338.23401 0 834300 -338.23405 -338.23405 2.6641379 4.2332369 3.1902563 0.56892044 -338.23405 0 834400 -338.23405 -338.23405 -0.18929337 -0.03190853 -0.25244246 -0.28352911 -338.23405 0 834500 -338.23405 -338.23405 -0.01211597 -0.0087567932 -0.035315979 0.007724863 -338.23405 0 834600 -338.23405 -338.23405 -0.0017997873 -0.0024349931 -0.0014091691 -0.0015551997 -338.23405 0 834700 -338.23405 -338.23405 -0.00017480743 -0.00026855285 7.5220194e-05 -0.00033108962 -338.23405 0 834747 -338.23405 -338.23405 7.7632149e-05 5.6185705e-05 9.5042939e-05 8.1667802e-05 -338.23405 0 Loop time of 25.0894 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.228779336 -338.234048497 -338.234048497 Force two-norm initial, final = 1.18482 2.34227e-07 Force max component initial, final = 1.07775 1.13005e-07 Final line search alpha, max atom move = 1 1.13005e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.287 | 22.287 | 22.287 | 0.0 | 88.83 Neigh | 1.2392 | 1.2392 | 1.2392 | 0.0 | 4.94 Comm | 0.51416 | 0.51416 | 0.51416 | 0.0 | 2.05 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.08 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 1.027 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 834747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834747 -338.20436 -338.20436 38.84942 -4.3763737 -82.094958 203.01959 -338.20436 0 834800 -338.20461 -338.20461 0.26787256 -8.7027585 3.0320374 6.4743388 -338.20461 0 834900 -338.20462 -338.20462 -0.40492976 0.6249129 -0.91621026 -0.92349192 -338.20462 0 835000 -338.20462 -338.20462 -0.25922375 -0.42883595 0.83392319 -1.1827585 -338.20462 0 835100 -338.20462 -338.20462 -0.090812179 -0.21057085 0.16815012 -0.23001581 -338.20462 0 835200 -338.20462 -338.20462 -0.013959937 0.11229622 -0.0225781 -0.13159793 -338.20462 0 835300 -338.20462 -338.20462 0.0048248811 0.040579519 -0.02973421 0.0036293336 -338.20462 0 835400 -338.20462 -338.20462 0.0069119608 -0.060561976 0.056382114 0.024915744 -338.20462 0 835421 -338.20462 -338.20462 0.020299034 0.01938383 -0.0036534126 0.045166685 -338.20462 0 Loop time of 24.7958 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.20435834 -338.204624203 -338.204624203 Force two-norm initial, final = 0.269226 6.05951e-05 Force max component initial, final = 0.241403 5.37037e-05 Final line search alpha, max atom move = 1 5.37037e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.877 | 22.877 | 22.877 | 0.0 | 92.26 Neigh | 0.35416 | 0.35416 | 0.35416 | 0.0 | 1.43 Comm | 0.49348 | 0.49348 | 0.49348 | 0.0 | 1.99 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.08 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.01 Other | | 1.049 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835421 -338.07617 -338.07617 163.40423 -316.57477 -67.063991 873.85144 -338.07617 0 835500 -338.08084 -338.08084 -17.552285 -9.5686408 -66.662681 23.574467 -338.08084 0 835600 -338.08093 -338.08093 -4.4112378 1.3617653 -5.7598142 -8.8356645 -338.08093 0 835700 -338.08094 -338.08094 1.7084335 3.3851297 0.52580559 1.2143651 -338.08094 0 835800 -338.08094 -338.08094 -1.1497055 -1.2475229 -0.77958828 -1.4220052 -338.08094 0 835900 -338.08094 -338.08094 -0.01279952 -0.067220515 -0.074431522 0.10325348 -338.08094 0 836000 -338.08094 -338.08094 -0.046950796 -0.10594034 -0.04728056 0.012368506 -338.08094 0 836100 -338.08094 -338.08094 -0.017112955 -0.020143278 -0.025692713 -0.0055028753 -338.08094 0 836200 -338.08094 -338.08094 -0.0051210067 -0.0058022391 -0.0047576982 -0.0048030828 -338.08094 0 836272 -338.08094 -338.08094 0.00061439454 -0.00062139151 0.0015492976 0.00091527756 -338.08094 0 Loop time of 32.3901 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.076173194 -338.080942325 -338.080942325 Force two-norm initial, final = 1.14671 2.28721e-06 Force max component initial, final = 1.03913 1.84272e-06 Final line search alpha, max atom move = 1 1.84272e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.913 | 28.913 | 28.913 | 0.0 | 89.26 Neigh | 1.2864 | 1.2864 | 1.2864 | 0.0 | 3.97 Comm | 0.72669 | 0.72669 | 0.72669 | 0.0 | 2.24 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.07 Other | | 1.441 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 836272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836272 -337.96684 -337.96684 149.31389 -295.28537 -47.457663 790.68469 -337.96684 0 836300 -337.97034 -337.97034 75.079929 36.499642 99.151974 89.588172 -337.97034 0 836400 -337.97064 -337.97064 -1.1841107 -4.0914337 0.9987134 -0.45961174 -337.97064 0 836500 -337.97065 -337.97065 0.43588743 1.5149838 0.67606182 -0.88338332 -337.97065 0 836600 -337.97065 -337.97065 -0.46519964 -0.69468435 -0.98660586 0.28569129 -337.97065 0 836700 -337.97065 -337.97065 -0.034649275 -0.034977015 -0.017162215 -0.051808596 -337.97065 0 836800 -337.97065 -337.97065 0.046631097 0.046708758 0.019741444 0.073443088 -337.97065 0 836900 -337.97065 -337.97065 0.024819417 0.020664628 0.013122694 0.040670929 -337.97065 0 837000 -337.97065 -337.97065 -0.00020311275 -0.0012575318 1.6334e-05 0.00063185954 -337.97065 0 837100 -337.97065 -337.97065 5.3004299e-07 2.4426073e-06 -3.2811151e-06 2.4286368e-06 -337.97065 0 837200 -337.97065 -337.97065 2.3464384e-08 3.5461481e-08 2.2130977e-08 1.2800694e-08 -337.97065 0 837243 -337.97065 -337.97065 -2.737179e-09 -6.5031979e-10 -1.4416674e-09 -6.1195499e-09 -337.97065 0 Loop time of 36.1604 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.966838896 -337.97064635 -337.97064635 Force two-norm initial, final = 1.0395 1.01195e-11 Force max component initial, final = 0.940493 7.27795e-12 Final line search alpha, max atom move = 1 7.27795e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.008 | 33.008 | 33.008 | 0.0 | 91.28 Neigh | 0.77622 | 0.77622 | 0.77622 | 0.0 | 2.15 Comm | 0.82287 | 0.82287 | 0.82287 | 0.0 | 2.28 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.043437 | 0.043437 | 0.043437 | 0.0 | 0.12 Other | | 1.509 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 837243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837243 -337.87399 -337.87399 125.88478 -263.24994 -34.059157 674.96343 -337.87399 0 837300 -337.87667 -337.87667 -19.609507 -30.634084 -30.27223 2.0777943 -337.87667 0 837400 -337.87674 -337.87674 0.36325816 -0.78048728 -0.84031955 2.7105813 -337.87674 0 837500 -337.87674 -337.87674 0.64309751 0.84156569 0.91429119 0.17343565 -337.87674 0 837600 -337.87674 -337.87674 -0.051501786 0.066490666 -0.087483282 -0.13351274 -337.87674 0 837700 -337.87674 -337.87674 0.12326411 0.20222375 0.034869722 0.13269886 -337.87674 0 837800 -337.87674 -337.87674 0.0085091755 0.015547509 0.016917708 -0.006937691 -337.87674 0 837900 -337.87674 -337.87674 0.0026842556 0.004161035 -0.0099395986 0.013831331 -337.87674 0 838000 -337.87674 -337.87674 -0.00010062819 0.00071071917 0.00090168787 -0.0019142916 -337.87674 0 838100 -337.87674 -337.87674 1.0830219e-05 -9.3685456e-05 -0.000195645 0.00032182111 -337.87674 0 838200 -337.87674 -337.87674 5.5813783e-06 2.850524e-05 5.5524277e-06 -1.7313532e-05 -337.87674 0 838261 -337.87674 -337.87674 5.7450489e-07 -5.8664807e-07 -3.9879051e-07 2.7089533e-06 -337.87674 0 Loop time of 37.8016 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.873989423 -337.876740698 -337.876740698 Force two-norm initial, final = 0.891581 4.19124e-09 Force max component initial, final = 0.803051 3.22266e-09 Final line search alpha, max atom move = 1 3.22266e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.538 | 34.538 | 34.538 | 0.0 | 91.37 Neigh | 0.81971 | 0.81971 | 0.81971 | 0.0 | 2.17 Comm | 0.56121 | 0.56121 | 0.56121 | 0.0 | 1.48 Output | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.15 Modify | 0.0026407 | 0.0026407 | 0.0026407 | 0.0 | 0.01 Other | | 1.823 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 838261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838261 -337.79962 -337.79962 101.589 -216.50529 -23.224146 544.49645 -337.79962 0 838300 -337.80133 -337.80133 -4.5777846 -7.2928986 -1.4138749 -5.0265802 -337.80133 0 838400 -337.8014 -337.8014 2.055127 4.5990476 0.60835413 0.95797939 -337.8014 0 838500 -337.8014 -337.8014 -0.32603039 0.66938483 -1.0489929 -0.59848316 -337.8014 0 838600 -337.8014 -337.8014 -0.30016675 -0.28037338 -1.2368091 0.61668225 -337.8014 0 838700 -337.8014 -337.8014 0.13432864 -0.015929245 0.17649786 0.24241731 -337.8014 0 838800 -337.8014 -337.8014 -0.017549044 -0.072130573 -0.034479072 0.053962515 -337.8014 0 838900 -337.8014 -337.8014 -0.022585463 -0.073624068 0.0033472784 0.0025204006 -337.8014 0 839000 -337.8014 -337.8014 -0.0005823732 -0.00051094257 0.0025418682 -0.0037780452 -337.8014 0 839042 -337.8014 -337.8014 0.00884555 0.0068708634 0.013575398 0.0060903889 -337.8014 0 Loop time of 28.7657 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.799622866 -337.801396787 -337.801396787 Force two-norm initial, final = 0.720624 1.9551e-05 Force max component initial, final = 0.647968 1.61572e-05 Final line search alpha, max atom move = 1 1.61572e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.358 | 26.358 | 26.358 | 0.0 | 91.63 Neigh | 0.44701 | 0.44701 | 0.44701 | 0.0 | 1.55 Comm | 0.58054 | 0.58054 | 0.58054 | 0.0 | 2.02 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.377 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839042 -337.74516 -337.74516 73.861623 -162.7201 -15.414799 399.71977 -337.74516 0 839100 -337.7461 -337.7461 -0.83118994 6.9088287 10.759429 -20.161828 -337.7461 0 839200 -337.74612 -337.74612 -0.64058729 -2.2493448 -2.0719123 2.3994953 -337.74612 0 839300 -337.74612 -337.74612 0.45365188 -0.83121549 1.2317894 0.96038175 -337.74612 0 839400 -337.74612 -337.74612 0.088804408 0.57557881 -0.1107387 -0.19842688 -337.74612 0 839500 -337.74612 -337.74612 -0.14734426 -0.27493104 -0.013991062 -0.15311068 -337.74612 0 839600 -337.74612 -337.74612 -0.066991459 -0.031839327 -0.17269635 0.0035613007 -337.74612 0 839700 -337.74612 -337.74612 -0.0020275228 -0.11150729 0.037130785 0.068293936 -337.74612 0 839800 -337.74612 -337.74612 -0.065303576 -0.20352361 0.075491232 -0.067878354 -337.74612 0 839900 -337.74612 -337.74612 0.019158965 0.077398726 -0.015111929 -0.0048099023 -337.74612 0 840000 -337.74612 -337.74612 -0.0012421217 -0.00088904968 -0.0005648011 -0.0022725142 -337.74612 0 840049 -337.74612 -337.74612 0.00013925254 6.2371546e-05 0.00012910166 0.00022628441 -337.74612 0 Loop time of 37.4566 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.745163242 -337.746119991 -337.746119991 Force two-norm initial, final = 0.530598 4.09454e-07 Force max component initial, final = 0.475766 2.69318e-07 Final line search alpha, max atom move = 1 2.69318e-07 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.3 | 34.3 | 34.3 | 0.0 | 91.57 Neigh | 0.87506 | 0.87506 | 0.87506 | 0.0 | 2.34 Comm | 0.66611 | 0.66611 | 0.66611 | 0.0 | 1.78 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.00 Modify | 0.023105 | 0.023105 | 0.023105 | 0.0 | 0.06 Other | | 1.591 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76366 ave 76366 max 76366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76366 Ave neighs/atom = 658.328 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 : 840049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840049 -337.71152 -337.71152 45.563131 -101.78982 -8.4139967 246.89321 -337.71152 0 840100 -337.71188 -337.71188 -8.980025 -3.0033891 -1.7363445 -22.200341 -337.71188 0 840200 -337.7119 -337.7119 -0.045551837 1.3291746 -0.9416827 -0.52414739 -337.7119 0 840300 -337.7119 -337.7119 -0.49142867 -0.51099107 -0.40362595 -0.559669 -337.7119 0 840400 -337.7119 -337.7119 -0.11257341 -0.11089038 -0.059992765 -0.16683708 -337.7119 0 840500 -337.7119 -337.7119 0.09893378 -0.09993415 0.23672027 0.16001522 -337.7119 0 840600 -337.7119 -337.7119 0.018427374 0.047189627 -0.0073524685 0.015444962 -337.7119 0 840692 -337.7119 -337.7119 0.0011502368 0.0010669532 0.0044046837 -0.0020209263 -337.7119 0 Loop time of 23.9264 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.711524301 -337.711896967 -337.711896967 Force two-norm initial, final = 0.328445 9.61789e-06 Force max component initial, final = 0.293904 5.24367e-06 Final line search alpha, max atom move = 1 5.24367e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 90.24 Neigh | 0.62896 | 0.62896 | 0.62896 | 0.0 | 2.63 Comm | 0.46761 | 0.46761 | 0.46761 | 0.0 | 1.95 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.09 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.01 Other | | 1.215 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840692 -337.69922 -337.69922 16.635245 -37.215907 -3.0206122 90.142254 -337.69922 0 840700 -337.69927 -337.69927 -21.435538 -3.6174486 -57.381776 -3.3073886 -337.69927 0 840800 -337.69928 -337.69928 1.105497 1.1854777 0.6726981 1.4583151 -337.69928 0 840900 -337.69928 -337.69928 1.072373 0.85220853 0.94699721 1.4179133 -337.69928 0 841000 -337.69928 -337.69928 -0.33775039 -0.1659989 -0.61561205 -0.23164023 -337.69928 0 841100 -337.69928 -337.69928 0.01604458 -0.013985058 0.029097158 0.033021639 -337.69928 0 841200 -337.69928 -337.69928 0.078801474 0.047384324 0.077216622 0.11180347 -337.69928 0 841297 -337.69928 -337.69928 0.008483945 0.012114581 0.0042997796 0.0090374748 -337.69928 0 Loop time of 22.2552 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.699221349 -337.69928122 -337.69928122 Force two-norm initial, final = 0.120713 2.02948e-05 Force max component initial, final = 0.107315 1.44233e-05 Final line search alpha, max atom move = 1 1.44233e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.581 | 20.581 | 20.581 | 0.0 | 92.48 Neigh | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.76 Comm | 0.37029 | 0.37029 | 0.37029 | 0.0 | 1.66 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 1.132 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 841297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841297 -337.70843 -337.70843 -13.556036 23.726369 2.323512 -66.717989 -337.70843 0 841300 -337.70845 -337.70845 -14.086196 -92.247768 31.242618 18.746564 -337.70845 0 841400 -337.70847 -337.70847 -1.8656457 -3.3605381 0.31880078 -2.5551998 -337.70847 0 841500 -337.70847 -337.70847 1.133601 1.2849608 1.2584098 0.85743238 -337.70847 0 841600 -337.70847 -337.70847 -0.00058076611 -0.42613474 -0.23472557 0.65911802 -337.70847 0 841700 -337.70847 -337.70847 -0.0090836791 0.005175579 0.072849747 -0.10527636 -337.70847 0 841800 -337.70847 -337.70847 0.0074245102 -0.082783913 -0.16917457 0.27423202 -337.70847 0 841900 -337.70847 -337.70847 -0.0070049056 -0.015875801 0.0091582629 -0.014297178 -337.70847 0 842000 -337.70847 -337.70847 0.01266201 0.038713894 0.01915145 -0.019879315 -337.70847 0 842100 -337.70847 -337.70847 0.002713519 0.0071336943 0.0049500121 -0.0039431493 -337.70847 0 842200 -337.70847 -337.70847 2.3945925e-05 -4.4816695e-05 -1.0400347e-05 0.00012705482 -337.70847 0 842300 -337.70847 -337.70847 -0.00011280635 -6.2886001e-05 -0.00014846033 -0.00012707271 -337.70847 0 842400 -337.70847 -337.70847 2.6420796e-06 2.3303911e-06 2.9215506e-06 2.6742972e-06 -337.70847 0 842500 -337.70847 -337.70847 7.4409245e-09 2.036611e-08 -2.2658785e-09 4.2225424e-09 -337.70847 0 842537 -337.70847 -337.70847 4.6869753e-09 6.5103509e-09 3.3286446e-09 4.2219303e-09 -337.70847 0 Loop time of 45.4425 on 1 procs for 1240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.7084345 -337.708471887 -337.708471887 Force two-norm initial, final = 0.0881842 1.03226e-11 Force max component initial, final = 0.0794308 7.75057e-12 Final line search alpha, max atom move = 1 7.75057e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.403 | 42.403 | 42.403 | 0.0 | 93.31 Neigh | 0.11979 | 0.11979 | 0.11979 | 0.0 | 0.26 Comm | 0.9547 | 0.9547 | 0.9547 | 0.0 | 2.10 Output | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.00 Modify | 0.043927 | 0.043927 | 0.043927 | 0.0 | 0.10 Other | | 1.921 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76314 ave 76314 max 76314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76314 Ave neighs/atom = 657.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842537 -337.73904 -337.73904 -40.974671 88.697265 7.6637237 -219.285 -337.73904 0 842600 -337.73933 -337.73933 13.087823 11.722233 10.526546 17.014691 -337.73933 0 842700 -337.73934 -337.73934 0.72433 -0.8208778 0.21791617 2.7759516 -337.73934 0 842800 -337.73934 -337.73934 0.095000386 0.28941036 0.077915086 -0.082324291 -337.73934 0 842900 -337.73934 -337.73934 0.094187609 0.024905579 0.30569834 -0.048041093 -337.73934 0 843000 -337.73934 -337.73934 -0.04083577 0.028010883 0.068854021 -0.21937221 -337.73934 0 843100 -337.73934 -337.73934 0.016371972 0.020557513 -0.039595512 0.068153914 -337.73934 0 843200 -337.73934 -337.73934 -0.0028162481 -0.0021582103 -0.01208328 0.0057927462 -337.73934 0 843212 -337.73934 -337.73934 0.0044672691 0.0035994753 0.002180558 0.0076217739 -337.73934 0 Loop time of 25.1698 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.739042928 -337.739344091 -337.739344091 Force two-norm initial, final = 0.290978 1.64381e-05 Force max component initial, final = 0.261062 9.07414e-06 Final line search alpha, max atom move = 1 9.07414e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.973 | 22.973 | 22.973 | 0.0 | 91.27 Neigh | 0.456 | 0.456 | 0.456 | 0.0 | 1.81 Comm | 0.47527 | 0.47527 | 0.47527 | 0.0 | 1.89 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.042423 | 0.042423 | 0.042423 | 0.0 | 0.17 Other | | 1.222 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843212 -337.79057 -337.79057 -67.019851 148.71467 15.722889 -365.49711 -337.79057 0 843300 -337.79139 -337.79139 -1.0089745 -0.29541421 -4.1660408 1.4345316 -337.79139 0 843400 -337.7914 -337.7914 -1.713796 -1.2506346 -1.4837961 -2.4069572 -337.7914 0 843500 -337.7914 -337.7914 0.60842222 0.72225242 0.46816209 0.63485214 -337.7914 0 843600 -337.7914 -337.7914 0.071631491 0.077368139 0.0026126774 0.13491366 -337.7914 0 843700 -337.7914 -337.7914 0.06663915 0.064784076 0.071195246 0.063938127 -337.7914 0 843800 -337.7914 -337.7914 0.026579264 0.045265292 0.012349244 0.022123255 -337.7914 0 843900 -337.7914 -337.7914 0.0079578124 -0.007812555 -0.012926481 0.044612473 -337.7914 0 844000 -337.7914 -337.7914 -0.042366202 -0.11617336 0.026764505 -0.037689754 -337.7914 0 844100 -337.7914 -337.7914 0.018376773 0.0034404656 0.012414034 0.039275819 -337.7914 0 844200 -337.7914 -337.7914 0.00029306949 0.00034608484 -0.0030273622 0.0035604858 -337.7914 0 844300 -337.7914 -337.7914 -0.0032034494 -0.0023148749 0.001271337 -0.0085668102 -337.7914 0 844400 -337.7914 -337.7914 9.7571571e-06 -4.6641195e-05 0.0001256963 -4.9783635e-05 -337.7914 0 844500 -337.7914 -337.7914 3.9811048e-09 -1.4165721e-08 8.4182997e-08 -5.8073961e-08 -337.7914 0 844592 -337.7914 -337.7914 3.0649278e-11 -6.2737906e-10 1.0645921e-09 -3.4526516e-10 -337.7914 0 Loop time of 51.1421 on 1 procs for 1380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.790568626 -337.791397905 -337.791397905 Force two-norm initial, final = 0.485194 2.59212e-12 Force max component initial, final = 0.435097 1.26721e-12 Final line search alpha, max atom move = 1 1.26721e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.184 | 47.184 | 47.184 | 0.0 | 92.26 Neigh | 0.86125 | 0.86125 | 0.86125 | 0.0 | 1.68 Comm | 0.90583 | 0.90583 | 0.90583 | 0.0 | 1.77 Output | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.00 Modify | 0.0035882 | 0.0035882 | 0.0035882 | 0.0 | 0.01 Other | | 2.186 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 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 : 844592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844592 -337.86214 -337.86214 -92.137691 201.53945 23.250044 -501.20257 -337.86214 0 844600 -337.86321 -337.86321 3.7303659 41.399722 36.929433 -67.138057 -337.86321 0 844700 -337.86371 -337.86371 -4.4571872 -1.519686 -2.7381113 -9.1137644 -337.86371 0 844800 -337.86372 -337.86372 1.6185125 4.0503568 0.89279603 -0.087615246 -337.86372 0 844900 -337.86372 -337.86372 -2.0869767 -1.7541907 -2.6549945 -1.851745 -337.86372 0 845000 -337.86372 -337.86372 0.051434218 0.075119805 0.24700831 -0.16782546 -337.86372 0 845100 -337.86372 -337.86372 -0.0028845135 0.011917309 -0.0018261431 -0.018744707 -337.86372 0 845200 -337.86372 -337.86372 0.00047814361 0.00093813096 0.001211048 -0.00071474813 -337.86372 0 845300 -337.86372 -337.86372 2.631601e-06 8.5714565e-05 -9.6053906e-05 1.8234143e-05 -337.86372 0 845400 -337.86372 -337.86372 -9.6610514e-08 -1.4902941e-07 -9.6096406e-08 -4.4705729e-08 -337.86372 0 845424 -337.86372 -337.86372 -1.5231464e-08 -1.1631115e-08 -1.5195774e-08 -1.8867504e-08 -337.86372 0 Loop time of 31.1274 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.862137388 -337.863717913 -337.863717913 Force two-norm initial, final = 0.664389 4.5134e-11 Force max component initial, final = 0.596569 2.24594e-11 Final line search alpha, max atom move = 1 2.24594e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.537 | 28.537 | 28.537 | 0.0 | 91.68 Neigh | 0.733 | 0.733 | 0.733 | 0.0 | 2.35 Comm | 0.58161 | 0.58161 | 0.58161 | 0.0 | 1.87 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.06 Other | | 1.257 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76418 ave 76418 max 76418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76418 Ave neighs/atom = 658.776 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 : 845424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845424 -337.95241 -337.95241 -115.91985 244.9926 31.547182 -624.29934 -337.95241 0 845500 -337.95483 -337.95483 22.937573 13.568037 36.368623 18.876059 -337.95483 0 845600 -337.9549 -337.9549 1.2916649 4.7650976 4.9328671 -5.82297 -337.9549 0 845700 -337.9549 -337.9549 -1.8953306 0.10562516 -2.1171434 -3.6744737 -337.9549 0 845800 -337.9549 -337.9549 -0.16023258 -0.39490016 -0.158982 0.073184412 -337.9549 0 845900 -337.9549 -337.9549 -0.21724804 -0.32862186 -0.10039909 -0.22272315 -337.9549 0 846000 -337.9549 -337.9549 0.086257103 0.29164376 0.13050999 -0.16338244 -337.9549 0 846100 -337.9549 -337.9549 0.046508585 -0.022512991 0.0034145367 0.15862421 -337.9549 0 846200 -337.9549 -337.9549 0.001513826 0.0085532186 -0.01760296 0.01359122 -337.9549 0 846300 -337.9549 -337.9549 -0.0041834442 -0.0035700668 -0.0024607214 -0.0065195445 -337.9549 0 846400 -337.9549 -337.9549 0.00020252617 0.0020979696 -0.0001190652 -0.0013713259 -337.9549 0 846500 -337.9549 -337.9549 -2.9848413e-06 -4.3767842e-06 -4.4688847e-06 -1.0885508e-07 -337.9549 0 846600 -337.9549 -337.9549 2.043551e-08 -9.9573541e-08 -8.9281348e-09 1.6980821e-07 -337.9549 0 846643 -337.9549 -337.9549 -1.949252e-08 -1.8324579e-08 -1.395141e-08 -2.620157e-08 -337.9549 0 Loop time of 45.6522 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.952405443 -337.954899097 -337.954899097 Force two-norm initial, final = 0.825126 4.45144e-11 Force max component initial, final = 0.742959 3.11851e-11 Final line search alpha, max atom move = 1 3.11851e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.852 | 41.852 | 41.852 | 0.0 | 91.68 Neigh | 0.94265 | 0.94265 | 0.94265 | 0.0 | 2.06 Comm | 0.80225 | 0.80225 | 0.80225 | 0.0 | 1.76 Output | 0.021098 | 0.021098 | 0.021098 | 0.0 | 0.05 Modify | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.10 Other | | 1.99 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846643 -338.0594 -338.0594 -135.8991 277.23888 44.610328 -729.54652 -338.0594 0 846700 -338.06273 -338.06273 9.2454438 -0.0019457338 22.899813 4.8384644 -338.06273 0 846800 -338.06287 -338.06287 4.55391 9.7798652 1.578424 2.3034408 -338.06287 0 846900 -338.06287 -338.06287 -0.41817147 -1.1544095 -0.01406046 -0.086044418 -338.06287 0 847000 -338.06287 -338.06287 0.59665862 -0.81349507 -0.066099767 2.6695707 -338.06287 0 847100 -338.06287 -338.06287 -0.18381155 -0.48758056 0.05675268 -0.12060678 -338.06287 0 847200 -338.06287 -338.06287 -0.034450844 -0.018607815 -0.035372797 -0.049371919 -338.06287 0 847300 -338.06287 -338.06287 0.030058145 0.021402859 0.021852339 0.046919237 -338.06287 0 847400 -338.06287 -338.06287 -0.011369657 -0.011593227 -0.0094247189 -0.013091026 -338.06287 0 847500 -338.06287 -338.06287 -1.3599109e-06 -1.3018938e-05 -2.3304907e-05 3.2244113e-05 -338.06287 0 847564 -338.06287 -338.06287 -3.2676805e-05 -2.6637533e-05 -2.9867136e-05 -4.1525746e-05 -338.06287 0 Loop time of 34.8807 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.059397297 -338.062874988 -338.062874988 Force two-norm initial, final = 0.961006 6.90098e-08 Force max component initial, final = 0.868025 4.94149e-08 Final line search alpha, max atom move = 1 4.94149e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.628 | 31.628 | 31.628 | 0.0 | 90.67 Neigh | 1.0673 | 1.0673 | 1.0673 | 0.0 | 3.06 Comm | 0.57166 | 0.57166 | 0.57166 | 0.0 | 1.64 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.039136 | 0.039136 | 0.039136 | 0.0 | 0.11 Other | | 1.574 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 101 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 : 847564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847564 -338.1804 -338.1804 -152.40551 294.98025 59.498463 -811.69525 -338.1804 0 847600 -338.18438 -338.18438 -163.54716 -180.26012 -125.39807 -184.98328 -338.18438 0 847700 -338.18481 -338.18481 1.0717901 -6.9724774 5.6088716 4.5789762 -338.18481 0 847800 -338.18481 -338.18481 -1.8934329 -1.2107581 -4.1027527 -0.36678785 -338.18481 0 847900 -338.18481 -338.18481 -2.1822168 -1.2081879 -4.1355535 -1.2029088 -338.18481 0 848000 -338.18481 -338.18481 0.16702523 0.24153719 0.36931983 -0.10978134 -338.18481 0 848100 -338.18481 -338.18481 -0.20526147 -0.60029472 -0.36789753 0.35240784 -338.18481 0 848200 -338.18481 -338.18481 0.0082925421 0.015878992 0.038073421 -0.029074787 -338.18481 0 848212 -338.18481 -338.18481 0.023313465 0.026434559 0.058801147 -0.01529531 -338.18481 0 Loop time of 24.6973 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.180403391 -338.184811271 -338.184811271 Force two-norm initial, final = 1.06468 8.41917e-05 Force max component initial, final = 0.965527 6.99308e-05 Final line search alpha, max atom move = 1 6.99308e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.166 | 22.166 | 22.166 | 0.0 | 89.75 Neigh | 0.77049 | 0.77049 | 0.77049 | 0.0 | 3.12 Comm | 0.47741 | 0.47741 | 0.47741 | 0.0 | 1.93 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.08 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.01 Other | | 1.26 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 848212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848212 -338.31164 -338.31164 -164.6872 292.59447 78.835084 -865.49115 -338.31164 0 848300 -338.31659 -338.31659 -16.847082 -31.013356 25.47669 -45.00458 -338.31659 0 848400 -338.31678 -338.31678 1.2984572 3.3147979 -0.12397603 0.70454967 -338.31678 0 848500 -338.31678 -338.31678 -0.99040552 -0.76004622 0.5960749 -2.8072452 -338.31678 0 848600 -338.31678 -338.31678 -0.082716428 -0.97228671 0.83802522 -0.11388779 -338.31678 0 848700 -338.31678 -338.31678 0.27384251 0.31746486 0.14525274 0.35880992 -338.31678 0 848800 -338.31678 -338.31678 0.025096469 0.053102462 0.019225103 0.0029618428 -338.31678 0 848900 -338.31678 -338.31678 -0.0013712981 -0.0030775166 -0.0075351591 0.0064987814 -338.31678 0 848933 -338.31678 -338.31678 3.8559607e-05 0.00036773281 -0.0002650888 1.3034811e-05 -338.31678 0 Loop time of 27.8773 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.311636699 -338.316784166 -338.316784166 Force two-norm initial, final = 1.12854 1.27674e-06 Force max component initial, final = 1.02924 4.37068e-07 Final line search alpha, max atom move = 1 4.37068e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.885 | 24.885 | 24.885 | 0.0 | 89.27 Neigh | 1.3115 | 1.3115 | 1.3115 | 0.0 | 4.70 Comm | 0.49927 | 0.49927 | 0.49927 | 0.0 | 1.79 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.01 Other | | 1.179 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848933 -338.44826 -338.44826 -167.95081 273.77895 103.35215 -880.98353 -338.44826 0 849000 -338.45355 -338.45355 5.3436848 -0.80577991 7.2518229 9.5850114 -338.45355 0 849100 -338.45377 -338.45377 -1.6859855 -3.0961461 -0.41723806 -1.5445724 -338.45377 0 849200 -338.45377 -338.45377 0.26521994 -0.85104029 1.1965551 0.45014497 -338.45377 0 849300 -338.45377 -338.45377 -0.11189875 -0.59591547 -0.13653171 0.39675093 -338.45377 0 849400 -338.45377 -338.45377 -0.15716772 0.060552674 -0.1058252 -0.42623065 -338.45377 0 849500 -338.45377 -338.45377 0.011532132 -0.013189667 -0.12563713 0.17342319 -338.45377 0 849600 -338.45377 -338.45377 -0.032194846 0.0040905302 0.012022594 -0.11269766 -338.45377 0 849700 -338.45377 -338.45377 -0.026549121 -0.15015341 0.13768852 -0.067182471 -338.45377 0 849800 -338.45377 -338.45377 0.0027742096 0.0014781001 0.010263188 -0.0034186589 -338.45377 0 849900 -338.45377 -338.45377 -0.00018089732 -0.00023640064 -0.00025882567 -4.7465638e-05 -338.45377 0 850000 -338.45377 -338.45377 4.6916012e-10 -7.2802808e-07 -2.3022019e-06 3.0316375e-06 -338.45377 0 850056 -338.45377 -338.45377 -9.2031033e-09 8.3971213e-08 8.2666862e-07 -9.3824915e-07 -338.45377 0 Loop time of 42.2537 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.448257161 -338.453770136 -338.453770136 Force two-norm initial, final = 1.14351 1.74919e-09 Force max component initial, final = 1.04736 1.1157e-09 Final line search alpha, max atom move = 1 1.1157e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.462 | 38.462 | 38.462 | 0.0 | 91.03 Neigh | 0.99736 | 0.99736 | 0.99736 | 0.0 | 2.36 Comm | 0.64184 | 0.64184 | 0.64184 | 0.0 | 1.52 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.09 Other | | 2.112 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 850056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850056 -338.58413 -338.58413 -166.4002 229.34372 132.48346 -861.02778 -338.58413 0 850100 -338.58926 -338.58926 7.5377279 12.391642 5.4767855 4.7447561 -338.58926 0 850200 -338.58953 -338.58953 5.0488097 17.211288 8.1714775 -10.236336 -338.58953 0 850300 -338.58954 -338.58954 1.3983276 4.9489279 -1.4277183 0.67377327 -338.58954 0 850400 -338.58955 -338.58955 1.2916387 2.9540204 0.16352408 0.75737162 -338.58955 0 850500 -338.58955 -338.58955 -0.35669982 0.021790316 -0.55887075 -0.53301901 -338.58955 0 850600 -338.58955 -338.58955 -0.011560374 -0.019041587 0.0075255646 -0.023165098 -338.58955 0 850658 -338.58955 -338.58955 0.0081788138 0.0036500964 0.0052268574 0.015659488 -338.58955 0 Loop time of 23.4894 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.584127255 -338.589546114 -338.589546114 Force two-norm initial, final = 1.11061 2.83076e-05 Force max component initial, final = 1.02334 1.86161e-05 Final line search alpha, max atom move = 1 1.86161e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.663 | 20.663 | 20.663 | 0.0 | 87.97 Neigh | 1.2351 | 1.2351 | 1.2351 | 0.0 | 5.26 Comm | 0.58797 | 0.58797 | 0.58797 | 0.0 | 2.50 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 1.002 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850658 -338.71224 -338.71224 -155.25596 167.66314 164.50168 -797.93268 -338.71224 0 850700 -338.71671 -338.71671 -15.268104 -25.027415 -7.6914342 -13.085465 -338.71671 0 850800 -338.71701 -338.71701 0.42482642 0.44069758 -0.66116883 1.4949505 -338.71701 0 850900 -338.71702 -338.71702 -0.50036162 -0.40864747 -0.98626666 -0.10617073 -338.71702 0 851000 -338.71702 -338.71702 0.052072465 -0.45962372 -0.093955316 0.70979643 -338.71702 0 851100 -338.71702 -338.71702 -0.02483786 0.0033671656 -0.10046547 0.022584725 -338.71702 0 851200 -338.71702 -338.71702 -0.00057022463 -0.0053597415 0.0010115457 0.0026375219 -338.71702 0 851300 -338.71702 -338.71702 0.00026770271 7.5684782e-05 0.00025866376 0.00046875959 -338.71702 0 851400 -338.71702 -338.71702 0.00018264292 7.571835e-05 0.00029780025 0.00017441014 -338.71702 0 851500 -338.71702 -338.71702 -2.9599028e-08 -4.1767845e-08 -1.4015054e-08 -3.3014186e-08 -338.71702 0 851600 -338.71702 -338.71702 -3.47529e-09 -2.1934517e-09 -5.5835393e-09 -2.6488789e-09 -338.71702 0 851640 -338.71702 -338.71702 2.3422397e-09 2.6005215e-09 2.0926189e-09 2.3335788e-09 -338.71702 0 Loop time of 37.0794 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.712238767 -338.71702107 -338.71702107 Force two-norm initial, final = 1.02618 5.31781e-12 Force max component initial, final = 0.948094 3.08854e-12 Final line search alpha, max atom move = 1 3.08854e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.457 | 33.457 | 33.457 | 0.0 | 90.23 Neigh | 1.08 | 1.08 | 1.08 | 0.0 | 2.91 Comm | 0.93551 | 0.93551 | 0.93551 | 0.0 | 2.52 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0026202 | 0.0026202 | 0.0026202 | 0.0 | 0.01 Other | | 1.604 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 851640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851640 -338.82506 -338.82506 -135.2221 83.49443 201.21698 -690.3777 -338.82506 0 851700 -338.82862 -338.82862 -3.2909735 -1.3148545 -8.4600599 -0.098006039 -338.82862 0 851800 -338.82875 -338.82875 -2.4503862 -5.0415537 -3.1617664 0.85216148 -338.82875 0 851900 -338.82875 -338.82875 -0.19904221 -0.24864166 -0.12299598 -0.22548898 -338.82875 0 852000 -338.82875 -338.82875 0.73993119 0.09186599 1.7943141 0.33361349 -338.82875 0 852100 -338.82875 -338.82875 -0.090595709 -0.12110024 -0.14718836 -0.0034985219 -338.82875 0 852200 -338.82875 -338.82875 0.0006576179 0.0059070295 -0.0012419642 -0.0026922116 -338.82875 0 852300 -338.82875 -338.82875 -0.00080899823 -0.00060495645 -0.001258021 -0.00056401727 -338.82875 0 852400 -338.82875 -338.82875 -0.00011132562 -0.00010379354 -9.9431574e-05 -0.00013075173 -338.82875 0 852415 -338.82875 -338.82875 1.1586126e-08 6.6279687e-07 1.8896394e-06 -2.5176779e-06 -338.82875 0 Loop time of 29.353 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.825060041 -338.828746314 -338.828746314 Force two-norm initial, final = 0.893321 3.83768e-09 Force max component initial, final = 0.820098 2.99145e-09 Final line search alpha, max atom move = 1 2.99145e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.766 | 26.766 | 26.766 | 0.0 | 91.19 Neigh | 0.8074 | 0.8074 | 0.8074 | 0.0 | 2.75 Comm | 0.43346 | 0.43346 | 0.43346 | 0.0 | 1.48 Output | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.06 Modify | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 0.01 Other | | 1.328 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 852415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852415 -338.91561 -338.91561 -107.56265 -14.973653 238.90042 -546.61472 -338.91561 0 852500 -338.91794 -338.91794 34.017212 51.934154 -2.5037565 52.621239 -338.91794 0 852600 -338.91799 -338.91799 3.1979 2.4110015 4.0634014 3.119297 -338.91799 0 852700 -338.91799 -338.91799 0.042277284 -0.18535794 -2.065839 2.3780288 -338.91799 0 852800 -338.91799 -338.91799 0.74928196 0.88436852 1.0082209 0.35525646 -338.91799 0 852900 -338.91799 -338.91799 0.33299952 0.037946102 -0.17938813 1.1404406 -338.91799 0 853000 -338.91799 -338.91799 0.072466669 0.070290122 0.057069504 0.090040381 -338.91799 0 853033 -338.91799 -338.91799 0.037433053 -0.021592216 0.068443751 0.065447624 -338.91799 0 Loop time of 24.3006 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.915609844 -338.917990526 -338.917990526 Force two-norm initial, final = 0.734664 0.000118226 Force max component initial, final = 0.64919 8.12598e-05 Final line search alpha, max atom move = 1 8.12598e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 86.14 Neigh | 1.7131 | 1.7131 | 1.7131 | 0.0 | 7.05 Comm | 0.44106 | 0.44106 | 0.44106 | 0.0 | 1.82 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.211 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 136 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 : 853033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853033 -338.97869 -338.97869 -73.970577 -121.14969 273.42336 -374.1854 -338.97869 0 853100 -338.97981 -338.97981 -7.2587674 18.534609 -18.496408 -21.814503 -338.97981 0 853200 -338.97988 -338.97988 -1.1732745 -1.2465698 -1.5055374 -0.76771634 -338.97988 0 853300 -338.97988 -338.97988 1.6957813 1.8960073 1.2250838 1.966253 -338.97988 0 853400 -338.97988 -338.97988 -0.42181867 -1.1631011 0.33925468 -0.4416096 -338.97988 0 853500 -338.97988 -338.97988 0.098069101 -0.0039521253 0.094330932 0.2038285 -338.97988 0 853600 -338.97988 -338.97988 -0.0080640293 -0.0081268998 0.046469836 -0.062535024 -338.97988 0 853700 -338.97988 -338.97988 -0.0041407837 -0.0050405765 -0.00079182652 -0.0065899482 -338.97988 0 853800 -338.97988 -338.97988 -8.4166547e-06 -7.7299944e-06 -9.0400891e-06 -8.4798806e-06 -338.97988 0 853900 -338.97988 -338.97988 7.4998807e-09 2.2242544e-08 1.2256285e-08 -1.1999187e-08 -338.97988 0 854000 -338.97988 -338.97988 -1.9279394e-09 -3.4919853e-09 -1.1175284e-09 -1.1743045e-09 -338.97988 0 854019 -338.97988 -338.97988 -1.524719e-10 -1.0803644e-10 3.3889326e-10 -6.8827252e-10 -338.97988 0 Loop time of 37.3319 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.978687817 -338.979878111 -338.979878111 Force two-norm initial, final = 0.584635 1.59737e-12 Force max component initial, final = 0.444332 8.17417e-13 Final line search alpha, max atom move = 1 8.17417e-13 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.048 | 34.048 | 34.048 | 0.0 | 91.20 Neigh | 1.1491 | 1.1491 | 1.1491 | 0.0 | 3.08 Comm | 0.65513 | 0.65513 | 0.65513 | 0.0 | 1.75 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.11 Other | | 1.44 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 95 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 : 854019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854019 -339.01203 -339.01203 -39.777704 -223.58281 301.53171 -197.28201 -339.01203 0 854100 -339.01244 -339.01244 -3.6136055 -12.702561 6.2880376 -4.4262926 -339.01244 0 854200 -339.01244 -339.01244 -1.8629314 -3.0837102 -1.8237841 -0.68130008 -339.01244 0 854300 -339.01244 -339.01244 -0.97552014 -1.0212359 0.053289115 -1.9586136 -339.01244 0 854400 -339.01244 -339.01244 0.57761002 -0.020996649 0.65726079 1.0965659 -339.01244 0 854500 -339.01244 -339.01244 -0.039090705 -0.086921497 -0.010183843 -0.020166776 -339.01244 0 854600 -339.01244 -339.01244 0.030083927 0.033672048 0.033720802 0.022858931 -339.01244 0 854700 -339.01244 -339.01244 -0.0024254431 0.00061604198 -0.0015596061 -0.0063327653 -339.01244 0 854800 -339.01244 -339.01244 9.2797326e-09 2.742215e-07 2.4222116e-07 -4.8860347e-07 -339.01244 0 854839 -339.01244 -339.01244 -1.4262921e-09 -1.1754458e-08 3.9382702e-09 3.5373114e-09 -339.01244 0 Loop time of 30.5029 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.012026594 -339.012443356 -339.012443356 Force two-norm initial, final = 0.508722 4.40119e-11 Force max component initial, final = 0.358021 1.39591e-11 Final line search alpha, max atom move = 1 1.39591e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.961 | 27.961 | 27.961 | 0.0 | 91.67 Neigh | 0.56446 | 0.56446 | 0.56446 | 0.0 | 1.85 Comm | 0.55314 | 0.55314 | 0.55314 | 0.0 | 1.81 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0021627 | 0.0021627 | 0.0021627 | 0.0 | 0.01 Other | | 1.422 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 854839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854839 -339.0169 -339.0169 -5.9044208 -309.92299 317.93729 -25.72756 -339.0169 0 854900 -339.01704 -339.01704 1.5512995 -0.17654472 0.52981381 4.3006295 -339.01704 0 855000 -339.01704 -339.01704 0.98996689 0.54662137 0.79005607 1.6332232 -339.01704 0 855100 -339.01704 -339.01704 -0.34273216 0.2856465 -0.057513784 -1.2563292 -339.01704 0 855200 -339.01704 -339.01704 1.2444683 1.0058652 1.2852708 1.4422689 -339.01704 0 855300 -339.01704 -339.01704 -0.20007452 -0.17139257 -0.26817658 -0.1606544 -339.01704 0 855400 -339.01704 -339.01704 0.055065942 0.072093363 0.14682949 -0.053725027 -339.01704 0 855500 -339.01704 -339.01704 -0.0061496446 0.012557747 -0.0064150234 -0.024591657 -339.01704 0 855600 -339.01704 -339.01704 -0.0003640115 -0.00039434579 -0.00044146406 -0.00025622466 -339.01704 0 855700 -339.01704 -339.01704 -0.0001205858 -0.00025172319 -2.4008753e-05 -8.6025441e-05 -339.01704 0 855800 -339.01704 -339.01704 -1.480834e-06 -1.4751544e-06 -4.4896335e-07 -2.5183842e-06 -339.01704 0 855900 -339.01704 -339.01704 -4.6845597e-08 -9.32805e-08 1.6048162e-08 -6.3304454e-08 -339.01704 0 855946 -339.01704 -339.01704 6.0381298e-09 2.7560318e-08 -4.3889184e-09 -5.0570097e-09 -339.01704 0 Loop time of 40.8805 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.016900215 -339.017039802 -339.017039802 Force two-norm initial, final = 0.528378 3.46413e-11 Force max component initial, final = 0.377485 3.27321e-11 Final line search alpha, max atom move = 1 3.27321e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.703 | 37.703 | 37.703 | 0.0 | 92.23 Neigh | 0.56618 | 0.56618 | 0.56618 | 0.0 | 1.38 Comm | 0.74958 | 0.74958 | 0.74958 | 0.0 | 1.83 Output | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.00 Modify | 0.023304 | 0.023304 | 0.023304 | 0.0 | 0.06 Other | | 1.838 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 855946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855946 -338.99779 -338.99779 26.100266 -367.09942 322.15317 123.24705 -338.99779 0 856000 -338.99806 -338.99806 -2.4516076 -7.8460323 4.66835 -4.1771405 -338.99806 0 856100 -338.99806 -338.99806 1.0448078 2.1428815 1.5807357 -0.58919378 -338.99806 0 856200 -338.99806 -338.99806 0.2803648 -0.81292255 0.78477436 0.86924258 -338.99806 0 856300 -338.99806 -338.99806 -0.58879359 -0.4468809 -0.7048379 -0.61466197 -338.99806 0 856400 -338.99806 -338.99806 -0.0012998995 0.0046153119 -0.0039129839 -0.0046020265 -338.99806 0 856500 -338.99806 -338.99806 0.043893575 0.058900333 0.029962553 0.042817839 -338.99806 0 856600 -338.99806 -338.99806 -0.00071869724 -0.00035389639 -0.0021595837 0.00035738837 -338.99806 0 856678 -338.99806 -338.99806 0.00012602106 -0.00047421145 -0.0003920175 0.0012442921 -338.99806 0 Loop time of 26.8959 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.997792096 -338.998064558 -338.998064558 Force two-norm initial, final = 0.599751 2.06349e-06 Force max component initial, final = 0.435851 1.47729e-06 Final line search alpha, max atom move = 1 1.47729e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.809 | 24.809 | 24.809 | 0.0 | 92.24 Neigh | 0.33975 | 0.33975 | 0.33975 | 0.0 | 1.26 Comm | 0.43442 | 0.43442 | 0.43442 | 0.0 | 1.62 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.01 Other | | 1.31 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856678 -338.96123 -338.96123 43.588558 -404.58635 310.86102 224.491 -338.96123 0 856700 -338.96174 -338.96174 2.1038198 0.057005522 8.2039817 -1.9495277 -338.96174 0 856800 -338.96178 -338.96178 -0.98196804 0.5625151 -2.2943727 -1.2140465 -338.96178 0 856900 -338.96178 -338.96178 0.46498914 0.7485033 -0.40485509 1.0513192 -338.96178 0 857000 -338.96178 -338.96178 0.57629066 0.66722251 1.0241615 0.037487948 -338.96178 0 857100 -338.96178 -338.96178 0.07905787 0.090454998 0.059422891 0.08729572 -338.96178 0 857129 -338.96178 -338.96178 -0.0045420902 -0.0061641058 0.0096891744 -0.017151339 -338.96178 0 Loop time of 16.8564 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 = -338.961229615 -338.961782976 -338.961782976 Force two-norm initial, final = 0.666903 2.704e-05 Force max component initial, final = 0.480383 2.03628e-05 Final line search alpha, max atom move = 1 2.03628e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.265 | 15.265 | 15.265 | 0.0 | 90.56 Neigh | 0.44769 | 0.44769 | 0.44769 | 0.0 | 2.66 Comm | 0.25014 | 0.25014 | 0.25014 | 0.0 | 1.48 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.13 Other | | 0.8715 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857129 -338.9145 -338.9145 59.317785 -404.61821 288.32153 294.25004 -338.9145 0 857200 -338.91527 -338.91527 -8.835234 7.379729 -6.2662995 -27.619132 -338.91527 0 857300 -338.91529 -338.91529 -0.46921824 1.4724807 -0.88595276 -1.9941826 -338.91529 0 857400 -338.91529 -338.91529 0.62357564 -0.032675463 0.65542797 1.2479744 -338.91529 0 857500 -338.91529 -338.91529 0.027675091 0.26278789 -0.074933643 -0.10482897 -338.91529 0 857600 -338.91529 -338.91529 0.008708351 0.0087679618 0.0077423513 0.0096147399 -338.91529 0 857700 -338.91529 -338.91529 -0.00064039988 -0.00083432325 -0.0009290104 -0.000157866 -338.91529 0 857800 -338.91529 -338.91529 -0.00024060262 -0.00054590391 -0.00024648624 7.0582283e-05 -338.91529 0 857900 -338.91529 -338.91529 3.0753024e-06 4.3328264e-06 4.3322905e-06 5.6079032e-07 -338.91529 0 857922 -338.91529 -338.91529 -3.0333459e-10 -8.7957719e-09 2.2527263e-09 5.6330418e-09 -338.91529 0 Loop time of 29.4266 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914495179 -338.915286587 -338.915286587 Force two-norm initial, final = 0.693567 2.81358e-11 Force max component initial, final = 0.480449 1.04491e-11 Final line search alpha, max atom move = 1 1.04491e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.808 | 26.808 | 26.808 | 0.0 | 91.10 Neigh | 0.73633 | 0.73633 | 0.73633 | 0.0 | 2.50 Comm | 0.51782 | 0.51782 | 0.51782 | 0.0 | 1.76 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.01 Other | | 1.362 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 857922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857922 -338.86456 -338.86456 61.759479 -381.72453 252.90013 314.10283 -338.86456 0 858000 -338.8654 -338.8654 -0.79502734 6.5144677 -0.13382277 -8.765727 -338.8654 0 858100 -338.86542 -338.86542 1.1876416 1.3284169 2.4817417 -0.24723394 -338.86542 0 858200 -338.86542 -338.86542 -0.78904675 -1.5015466 -0.56327718 -0.30231644 -338.86542 0 858300 -338.86542 -338.86542 -0.92943806 -1.0532758 -0.87020935 -0.864829 -338.86542 0 858400 -338.86542 -338.86542 0.0011204468 -0.01020751 0.042796075 -0.029227224 -338.86542 0 858500 -338.86542 -338.86542 -0.00083471321 -0.00030545487 -0.0048703081 0.0026716233 -338.86542 0 858600 -338.86542 -338.86542 -0.00034846955 0.0018505593 -0.0027304024 -0.00016556558 -338.86542 0 858700 -338.86542 -338.86542 1.3515584e-05 0.00010518443 9.7437879e-05 -0.00016207555 -338.86542 0 858800 -338.86542 -338.86542 -1.1222411e-08 -1.3715527e-08 -2.7174751e-09 -1.7234231e-08 -338.86542 0 858809 -338.86542 -338.86542 2.3912832e-09 2.1200187e-09 2.001383e-09 3.0524478e-09 -338.86542 0 Loop time of 32.8612 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.864564506 -338.865415817 -338.865415817 Force two-norm initial, final = 0.6688 1.05571e-11 Force max component initial, final = 0.453302 3.62442e-12 Final line search alpha, max atom move = 1 3.62442e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.033 | 30.033 | 30.033 | 0.0 | 91.39 Neigh | 0.63849 | 0.63849 | 0.63849 | 0.0 | 1.94 Comm | 0.72084 | 0.72084 | 0.72084 | 0.0 | 2.19 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 0.01 Other | | 1.466 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 858809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858809 -338.81746 -338.81746 58.094697 -331.00139 208.92437 296.36111 -338.81746 0 858900 -338.81818 -338.81818 1.316944 -0.37121015 2.7367995 1.5852427 -338.81818 0 859000 -338.81819 -338.81819 -0.087922813 0.038239856 -0.91340573 0.61139744 -338.81819 0 859100 -338.81819 -338.81819 0.20770039 -0.3994183 0.22343807 0.7990814 -338.81819 0 859200 -338.81819 -338.81819 -0.080763012 -0.045194832 -0.073656025 -0.12343818 -338.81819 0 859300 -338.81819 -338.81819 0.014995154 0.011403428 0.01367531 0.019906724 -338.81819 0 859400 -338.81819 -338.81819 -6.1874805e-05 0.0001624409 0.00037205298 -0.0007201183 -338.81819 0 859457 -338.81819 -338.81819 -1.6614004e-06 3.1758687e-06 -7.4560402e-06 -7.0402981e-07 -338.81819 0 Loop time of 24.2727 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.817458826 -338.818194088 -338.818194088 Force two-norm initial, final = 0.592577 2.13378e-08 Force max component initial, final = 0.393103 8.85403e-09 Final line search alpha, max atom move = 1 8.85403e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.8 | 21.8 | 21.8 | 0.0 | 89.81 Neigh | 0.55618 | 0.55618 | 0.55618 | 0.0 | 2.29 Comm | 0.6746 | 0.6746 | 0.6746 | 0.0 | 2.78 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.09 Other | | 1.219 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859457 -338.77791 -338.77791 48.866419 -264.96717 161.78043 249.78599 -338.77791 0 859500 -338.7784 -338.7784 3.9074359 12.874988 -3.3978973 2.2452172 -338.7784 0 859600 -338.77842 -338.77842 -0.46518813 -0.1486209 -0.67077783 -0.57616567 -338.77842 0 859700 -338.77842 -338.77842 -0.22868843 -0.46517284 -0.38760515 0.16671269 -338.77842 0 859800 -338.77842 -338.77842 -0.029468422 -0.080175082 0.013206662 -0.021436847 -338.77842 0 859900 -338.77842 -338.77842 -0.016664584 0.029605006 -0.032448201 -0.047150557 -338.77842 0 859987 -338.77842 -338.77842 0.023581292 0.026351606 0.018399104 0.025993165 -338.77842 0 Loop time of 19.8033 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.777911865 -338.77842321 -338.77842321 Force two-norm initial, final = 0.48155 5.17901e-05 Force max component initial, final = 0.314709 3.13078e-05 Final line search alpha, max atom move = 1 3.13078e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.059 | 18.059 | 18.059 | 0.0 | 91.19 Neigh | 0.50014 | 0.50014 | 0.50014 | 0.0 | 2.53 Comm | 0.35036 | 0.35036 | 0.35036 | 0.0 | 1.77 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.01 Other | | 0.8919 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859987 -338.74939 -338.74939 36.494646 -182.84775 110.54555 181.78613 -338.74939 0 860000 -338.74962 -338.74962 3.777503 7.9725407 -0.51821687 3.8781851 -338.74962 0 860100 -338.74965 -338.74965 0.17061596 1.0023315 -1.6398951 1.1494115 -338.74965 0 860200 -338.74966 -338.74966 -1.1798053 -1.5844719 -3.0047837 1.0498397 -338.74966 0 860300 -338.74966 -338.74966 -0.260975 -0.58393262 -0.025959451 -0.17303293 -338.74966 0 860400 -338.74966 -338.74966 0.16446708 0.22140236 0.080050486 0.19194839 -338.74966 0 860500 -338.74966 -338.74966 -0.2205671 -0.21249967 -0.16725442 -0.2819472 -338.74966 0 860600 -338.74966 -338.74966 0.016486677 -0.024626411 0.0052329183 0.068853523 -338.74966 0 860700 -338.74966 -338.74966 0.0025438816 0.016973818 -0.021272242 0.011930068 -338.74966 0 860800 -338.74966 -338.74966 0.02406436 0.013272792 0.013702789 0.045217498 -338.74966 0 860900 -338.74966 -338.74966 0.0047313808 0.011451374 -0.0096033172 0.012346086 -338.74966 0 861000 -338.74966 -338.74966 0.00292281 0.00078307554 0.0056099247 0.0023754297 -338.74966 0 861100 -338.74966 -338.74966 0.0040895218 -0.0045401996 0.0079507633 0.0088580017 -338.74966 0 861200 -338.74966 -338.74966 0.0024845255 0.0037377828 0.0053633917 -0.0016475979 -338.74966 0 861300 -338.74966 -338.74966 0.00011398993 0.0002816722 0.00020859834 -0.00014830074 -338.74966 0 861400 -338.74966 -338.74966 2.6200099e-06 1.2944275e-07 3.7989918e-06 3.9315951e-06 -338.74966 0 861500 -338.74966 -338.74966 -9.6930299e-08 -3.1858107e-08 -1.8784751e-07 -7.1085283e-08 -338.74966 0 861600 -338.74966 -338.74966 8.6629508e-09 3.2008421e-08 -4.8026062e-09 -1.2169628e-09 -338.74966 0 861662 -338.74966 -338.74966 2.2429781e-10 -7.0995585e-10 4.8065893e-09 -3.42374e-09 -338.74966 0 Loop time of 60.998 on 1 procs for 1675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.749390643 -338.749657112 -338.749657112 Force two-norm initial, final = 0.339395 9.64488e-12 Force max component initial, final = 0.217189 5.70909e-12 Final line search alpha, max atom move = 1 5.70909e-12 Iterations, force evaluations = 1675 3350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.901 | 56.901 | 56.901 | 0.0 | 93.28 Neigh | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.23 Comm | 1.1331 | 1.1331 | 1.1331 | 0.0 | 1.86 Output | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.04 Modify | 0.004467 | 0.004467 | 0.004467 | 0.0 | 0.01 Other | | 2.798 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 861662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861662 -338.73416 -338.73416 18.9429 -96.892682 57.705907 96.015475 -338.73416 0 861700 -338.73424 -338.73424 -0.30778061 -0.40332616 -0.59746933 0.077453664 -338.73424 0 861800 -338.73424 -338.73424 1.0671442 1.3763304 1.364845 0.46025707 -338.73424 0 861900 -338.73424 -338.73424 -0.090316623 -0.37496629 -0.49857099 0.60258741 -338.73424 0 862000 -338.73424 -338.73424 0.10441511 -0.30268109 -0.41036167 1.0262881 -338.73424 0 862100 -338.73424 -338.73424 0.0054121158 0.017081683 0.046173903 -0.047019238 -338.73424 0 862200 -338.73424 -338.73424 0.0024499979 0.0080067056 -0.01594308 0.015286368 -338.73424 0 862300 -338.73424 -338.73424 0.011073208 0.0031445304 0.041553693 -0.011478599 -338.73424 0 862400 -338.73424 -338.73424 1.9327708e-05 0.00067659258 0.0012432842 -0.0018618937 -338.73424 0 862500 -338.73424 -338.73424 3.2839899e-08 6.7256515e-08 2.1720451e-08 9.5427313e-09 -338.73424 0 862600 -338.73424 -338.73424 -1.9466247e-09 2.8602463e-08 5.8122844e-09 -4.0254621e-08 -338.73424 0 862700 -338.73424 -338.73424 6.8737839e-09 2.9545436e-09 1.5258744e-08 2.4080638e-09 -338.73424 0 862778 -338.73424 -338.73424 1.4049269e-09 1.4658469e-09 1.2342012e-09 1.5147327e-09 -338.73424 0 Loop time of 40.4965 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.734160821 -338.734239804 -338.734239804 Force two-norm initial, final = 0.179422 3.66053e-12 Force max component initial, final = 0.115096 1.79926e-12 Final line search alpha, max atom move = 1 1.79926e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.857 | 37.857 | 37.857 | 0.0 | 93.48 Neigh | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.46 Comm | 0.62116 | 0.62116 | 0.62116 | 0.0 | 1.53 Output | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.05 Modify | 0.002949 | 0.002949 | 0.002949 | 0.0 | 0.01 Other | | 1.809 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862778 -338.73335 -338.73335 0.75721925 -5.6047518 1.9736166 5.902793 -338.73335 0 862800 -338.73336 -338.73336 -0.68353213 0.073004945 -2.0219928 -0.10160853 -338.73336 0 862900 -338.73336 -338.73336 -0.2939714 -0.90944979 0.28824629 -0.2607107 -338.73336 0 863000 -338.73336 -338.73336 0.036553993 0.67608131 -0.057345691 -0.50907364 -338.73336 0 863100 -338.73336 -338.73336 -0.069682819 0.35419359 -0.50242785 -0.060814197 -338.73336 0 863200 -338.73336 -338.73336 0.020854209 0.04986672 0.074788593 -0.062092687 -338.73336 0 863300 -338.73336 -338.73336 0.00030868764 -0.00092798296 -0.00035759352 0.0022116394 -338.73336 0 863400 -338.73336 -338.73336 -2.1589801e-05 5.0222445e-05 0.00054094174 -0.00065593359 -338.73336 0 863500 -338.73336 -338.73336 1.4122416e-06 -9.5826462e-05 4.6890869e-05 5.3172318e-05 -338.73336 0 863600 -338.73336 -338.73336 8.4215585e-08 -1.2564261e-07 1.2787489e-07 2.5041448e-07 -338.73336 0 863678 -338.73336 -338.73336 2.3975553e-09 7.9548563e-09 -5.1435612e-09 4.3813707e-09 -338.73336 0 Loop time of 32.5599 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 = -338.733351426 -338.73335665 -338.73335665 Force two-norm initial, final = 0.0136321 1.27187e-11 Force max component initial, final = 0.00701198 9.44969e-12 Final line search alpha, max atom move = 1 9.44969e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57194 | 0.57194 | 0.57194 | 0.0 | 1.76 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0022993 | 0.0022993 | 0.0022993 | 0.0 | 0.01 Other | | 1.412 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863678 -338.747 -338.747 -18.826803 84.251901 -52.720305 -88.012004 -338.747 0 863700 -338.74706 -338.74706 -1.4911733 -6.002003 0.34965819 1.178825 -338.74706 0 863800 -338.74707 -338.74707 -0.1464467 1.2648048 2.058474 -3.7626189 -338.74707 0 863900 -338.74707 -338.74707 -0.68200703 -0.13447929 -0.30509192 -1.6064499 -338.74707 0 864000 -338.74707 -338.74707 0.077334428 0.5103213 -0.67712452 0.39880651 -338.74707 0 864100 -338.74707 -338.74707 0.22518977 0.36981482 0.49621136 -0.19045688 -338.74707 0 864200 -338.74707 -338.74707 0.11962327 0.13543595 0.054546332 0.16888752 -338.74707 0 864300 -338.74707 -338.74707 -0.010904857 -0.015042162 -0.012819702 -0.0048527055 -338.74707 0 864400 -338.74707 -338.74707 0.00072551921 0.00025118818 0.00065605452 0.0012693149 -338.74707 0 864500 -338.74707 -338.74707 2.9976764e-08 2.6289815e-06 -2.3626824e-06 -1.7636873e-07 -338.74707 0 864600 -338.74707 -338.74707 1.6751677e-08 -3.19276e-08 8.5415914e-08 -3.2332838e-09 -338.74707 0 864674 -338.74707 -338.74707 -2.0575602e-09 -4.9375441e-09 -8.0754457e-09 6.8403091e-09 -338.74707 0 Loop time of 36.2406 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.747003134 -338.747067739 -338.747067739 Force two-norm initial, final = 0.160841 1.44261e-11 Force max component initial, final = 0.10455 9.59307e-12 Final line search alpha, max atom move = 1 9.59307e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.6 | 33.6 | 33.6 | 0.0 | 92.71 Neigh | 0.28634 | 0.28634 | 0.28634 | 0.0 | 0.79 Comm | 0.67921 | 0.67921 | 0.67921 | 0.0 | 1.87 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 0.01 Other | | 1.672 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864674 -338.77408 -338.77408 -35.23205 171.30305 -104.0285 -172.97071 -338.77408 0 864700 -338.77429 -338.77429 -10.93874 -23.912202 -6.6736719 -2.2303474 -338.77429 0 864800 -338.77432 -338.77432 -1.3468287 -4.4703731 -0.6344014 1.0642883 -338.77432 0 864900 -338.77432 -338.77432 -0.15732008 -0.021457203 -0.62272532 0.17222227 -338.77432 0 865000 -338.77432 -338.77432 0.0755521 0.03686241 0.23644185 -0.046647961 -338.77432 0 865100 -338.77432 -338.77432 -0.0042305393 -0.015769049 -0.0155915 0.018668931 -338.77432 0 865200 -338.77432 -338.77432 0.015048873 0.0073685713 0.017096382 0.020681666 -338.77432 0 865283 -338.77432 -338.77432 -1.6809937e-05 0.00016732411 0.00017393919 -0.00039169311 -338.77432 0 Loop time of 22.7858 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.77408185 -338.774321139 -338.774321139 Force two-norm initial, final = 0.320212 9.11407e-07 Force max component initial, final = 0.205468 4.65308e-07 Final line search alpha, max atom move = 1 4.65308e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.644 | 20.644 | 20.644 | 0.0 | 90.60 Neigh | 0.75888 | 0.75888 | 0.75888 | 0.0 | 3.33 Comm | 0.31189 | 0.31189 | 0.31189 | 0.0 | 1.37 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 1.069 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 865283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865283 -338.81246 -338.81246 -47.712968 249.126 -153.20337 -239.06153 -338.81246 0 865300 -338.81285 -338.81285 2.9474655 16.562385 11.971268 -19.691257 -338.81285 0 865400 -338.81293 -338.81293 -0.8875139 -0.28146731 -0.24623599 -2.1348384 -338.81293 0 865500 -338.81293 -338.81293 0.072877223 -1.415939 0.39435249 1.2402182 -338.81293 0 865600 -338.81293 -338.81293 0.0022840201 0.035666961 -0.059011502 0.030196602 -338.81293 0 865700 -338.81293 -338.81293 -0.012856642 -0.025914233 -0.01809492 0.0054392277 -338.81293 0 865800 -338.81293 -338.81293 -0.020056305 7.9152481e-05 -0.017665128 -0.04258294 -338.81293 0 865900 -338.81293 -338.81293 0.018972652 0.016380702 0.012973173 0.02756408 -338.81293 0 865938 -338.81293 -338.81293 0.0032537314 0.0067413023 0.0053742794 -0.0023543876 -338.81293 0 Loop time of 24.7803 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812455644 -338.812929823 -338.812929823 Force two-norm initial, final = 0.456572 1.22873e-05 Force max component initial, final = 0.295916 8.00514e-06 Final line search alpha, max atom move = 1 8.00514e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.345 | 22.345 | 22.345 | 0.0 | 90.17 Neigh | 0.98656 | 0.98656 | 0.98656 | 0.0 | 3.98 Comm | 0.44294 | 0.44294 | 0.44294 | 0.0 | 1.79 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 1.004 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865938 -338.85876 -338.85876 -56.992044 315.46083 -200.5223 -285.91467 -338.85876 0 866000 -338.85942 -338.85942 -10.605031 11.467753 -18.038863 -25.243983 -338.85942 0 866100 -338.85946 -338.85946 -6.4903503 -3.0703991 -8.2560059 -8.144646 -338.85946 0 866200 -338.85946 -338.85946 0.13267145 -0.25868688 0.43404802 0.22265321 -338.85946 0 866300 -338.85946 -338.85946 -0.11151923 -0.21080183 0.0023057163 -0.12606157 -338.85946 0 866400 -338.85946 -338.85946 -0.039680845 0.034315703 0.3582775 -0.51163574 -338.85946 0 866500 -338.85946 -338.85946 0.015098749 -0.073521522 0.19822166 -0.079403887 -338.85946 0 866532 -338.85946 -338.85946 0.026527845 0.034165966 0.044349438 0.0010681298 -338.85946 0 Loop time of 22.4197 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.858761743 -338.859460264 -338.859460264 Force two-norm initial, final = 0.568063 7.10495e-05 Force max component initial, final = 0.374683 5.26805e-05 Final line search alpha, max atom move = 1 5.26805e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.048 | 20.048 | 20.048 | 0.0 | 89.42 Neigh | 0.95627 | 0.95627 | 0.95627 | 0.0 | 4.27 Comm | 0.53608 | 0.53608 | 0.53608 | 0.0 | 2.39 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 0.8775 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 866532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866532 -338.90839 -338.90839 -60.573052 365.54133 -242.59371 -304.66677 -338.90839 0 866600 -338.9092 -338.9092 -1.837411 -2.9818043 -2.4223581 -0.10807071 -338.9092 0 866700 -338.90921 -338.90921 0.41642421 0.52846768 0.2157662 0.50503875 -338.90921 0 866800 -338.90921 -338.90921 -0.54778245 -0.83299058 0.25476635 -1.0651231 -338.90921 0 866900 -338.90921 -338.90921 -0.096807839 -0.048383822 0.011295552 -0.25333525 -338.90921 0 867000 -338.90921 -338.90921 -0.0004069419 -0.03386027 0.065387894 -0.03274845 -338.90921 0 867100 -338.90921 -338.90921 0.00093041638 -0.0046488139 -0.0042229153 0.011662978 -338.90921 0 867200 -338.90921 -338.90921 0.00012031676 -0.00086583938 0.00013362457 0.0010931651 -338.90921 0 867300 -338.90921 -338.90921 -6.6002406e-07 -1.0213473e-06 -2.6713642e-07 -6.9158841e-07 -338.90921 0 867400 -338.90921 -338.90921 -1.7600486e-08 -2.3705191e-08 7.1661065e-09 -3.6262374e-08 -338.90921 0 867463 -338.90921 -338.90921 1.3709824e-09 3.6783563e-09 2.5104767e-09 -2.0758858e-09 -338.90921 0 Loop time of 34.2273 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90839173 -338.909214131 -338.909214131 Force two-norm initial, final = 0.643486 7.29379e-12 Force max component initial, final = 0.434125 4.36663e-12 Final line search alpha, max atom move = 1 4.36663e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.434 | 31.434 | 31.434 | 0.0 | 91.84 Neigh | 0.47804 | 0.47804 | 0.47804 | 0.0 | 1.40 Comm | 0.76888 | 0.76888 | 0.76888 | 0.0 | 2.25 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 0.01 Other | | 1.543 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867463 -338.9555 -338.9555 -57.787623 392.91176 -277.44725 -288.82739 -338.9555 0 867500 -338.95623 -338.95623 -24.725461 -25.267381 0.19038836 -49.099391 -338.95623 0 867600 -338.95628 -338.95628 -0.16984858 0.85295291 -0.97579302 -0.38670565 -338.95628 0 867700 -338.95628 -338.95628 0.0052393745 0.26165763 -0.3320102 0.08607069 -338.95628 0 867800 -338.95628 -338.95628 -0.18160444 -0.073623197 -0.3405189 -0.13067121 -338.95628 0 867900 -338.95628 -338.95628 -0.0016093109 -0.0024394812 -0.00093527157 -0.0014531801 -338.95628 0 868000 -338.95628 -338.95628 -0.0001701457 -0.00014727824 -0.00039112391 2.7965052e-05 -338.95628 0 868100 -338.95628 -338.95628 -0.00012434616 0.00010488452 -8.9545828e-05 -0.00038837717 -338.95628 0 868200 -338.95628 -338.95628 -1.0412981e-06 -2.7210552e-05 2.2869616e-05 1.2170423e-06 -338.95628 0 868300 -338.95628 -338.95628 -4.1171971e-08 3.3812723e-08 -7.6810855e-08 -8.0517781e-08 -338.95628 0 868379 -338.95628 -338.95628 -2.0371057e-08 -2.7442556e-08 -2.3332187e-08 -1.0338428e-08 -338.95628 0 Loop time of 33.8672 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955500717 -338.956284647 -338.956284647 Force two-norm initial, final = 0.67409 4.48722e-11 Force max component initial, final = 0.46659 3.25734e-11 Final line search alpha, max atom move = 1 3.25734e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.969 | 30.969 | 30.969 | 0.0 | 91.44 Neigh | 0.76628 | 0.76628 | 0.76628 | 0.0 | 2.26 Comm | 0.56577 | 0.56577 | 0.56577 | 0.0 | 1.67 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.07 Other | | 1.543 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 868379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868379 -338.99334 -338.99334 -44.889582 397.67982 -303.52098 -228.82758 -338.99334 0 868400 -338.99385 -338.99385 -8.6696043 -11.360739 -10.246063 -4.4020102 -338.99385 0 868500 -338.99391 -338.99391 1.291702 1.3801706 1.8775467 0.61738872 -338.99391 0 868600 -338.99391 -338.99391 -0.56433971 -0.18510383 -0.95030642 -0.55760887 -338.99391 0 868700 -338.99391 -338.99391 0.1988063 0.019766511 -0.065413802 0.6420662 -338.99391 0 868800 -338.99391 -338.99391 -0.06693446 -0.085488545 0.025802052 -0.14111689 -338.99391 0 868900 -338.99391 -338.99391 -0.075606707 -0.029807576 -0.13542674 -0.061585809 -338.99391 0 869000 -338.99391 -338.99391 -0.028522601 -0.043873203 -0.0065671102 -0.035127489 -338.99391 0 869100 -338.99391 -338.99391 -1.0068224e-05 -0.0090719213 0.051955478 -0.042913761 -338.99391 0 869200 -338.99391 -338.99391 2.5672488e-06 1.7439415e-06 3.5152167e-06 2.4425884e-06 -338.99391 0 869300 -338.99391 -338.99391 5.0934729e-08 1.4002117e-07 4.9252227e-08 -3.6469205e-08 -338.99391 0 869381 -338.99391 -338.99391 -1.917997e-09 -1.010948e-08 9.4737549e-09 -5.1182659e-09 -338.99391 0 Loop time of 36.9509 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.993336462 -338.993906475 -338.993906475 Force two-norm initial, final = 0.658407 2.00375e-11 Force max component initial, final = 0.472212 1.19987e-11 Final line search alpha, max atom move = 1 1.19987e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.168 | 34.168 | 34.168 | 0.0 | 92.47 Neigh | 0.44948 | 0.44948 | 0.44948 | 0.0 | 1.22 Comm | 0.64288 | 0.64288 | 0.64288 | 0.0 | 1.74 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.06 Other | | 1.667 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 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 : 869381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869381 -339.01466 -339.01466 -27.956701 368.48423 -319.31726 -133.03707 -339.01466 0 869400 -339.01493 -339.01493 -3.5655573 -0.092516711 -0.78190264 -9.8222524 -339.01493 0 869500 -339.01495 -339.01495 0.97156993 -0.18260927 9.8737627 -6.7764437 -339.01495 0 869600 -339.01495 -339.01495 0.066363892 0.14603274 0.68493285 -0.63187391 -339.01495 0 869700 -339.01495 -339.01495 -0.020163537 -0.067671959 -0.16169719 0.16887854 -339.01495 0 869800 -339.01495 -339.01495 0.051149281 0.043127199 -0.06659397 0.17691462 -339.01495 0 869900 -339.01495 -339.01495 -0.043488708 -0.061843113 0.021387534 -0.090010546 -339.01495 0 870000 -339.01495 -339.01495 0.0063560299 0.0098374138 0.004381489 0.0048491868 -339.01495 0 870100 -339.01495 -339.01495 4.5874644e-05 -0.0038659694 -0.0054858624 0.0094894558 -339.01495 0 870200 -339.01495 -339.01495 8.7480862e-07 1.7444602e-06 4.4596277e-07 4.3400285e-07 -339.01495 0 870202 -339.01495 -339.01495 6.2197676e-09 -2.9735207e-08 7.8857508e-08 -3.0462997e-08 -339.01495 0 Loop time of 30.3619 on 1 procs for 821 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 = -339.014656636 -339.014953141 -339.014953141 Force two-norm initial, final = 0.602022 2.91895e-10 Force max component initial, final = 0.437518 9.36588e-11 Final line search alpha, max atom move = 1 9.36588e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.086 | 28.086 | 28.086 | 0.0 | 92.50 Neigh | 0.39888 | 0.39888 | 0.39888 | 0.0 | 1.31 Comm | 0.58325 | 0.58325 | 0.58325 | 0.0 | 1.92 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 0.01 Other | | 1.291 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 870202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870202 -339.01288 -339.01288 3.945033 318.44081 -318.88883 12.283119 -339.01288 0 870300 -339.01302 -339.01302 -3.2144451 -2.5696148 -3.3779702 -3.6957505 -339.01302 0 870400 -339.01302 -339.01302 -0.23123015 -0.35636758 0.30404202 -0.64136489 -339.01302 0 870500 -339.01302 -339.01302 0.14511421 0.13505163 0.15107357 0.14921744 -339.01302 0 870600 -339.01302 -339.01302 0.011250818 0.045849276 -0.0052430707 -0.0068537498 -339.01302 0 870700 -339.01302 -339.01302 -6.005232e-05 -4.9082377e-05 -0.00012865423 -2.4203519e-06 -339.01302 0 870778 -339.01302 -339.01302 -2.9340576e-08 -1.0818958e-07 4.0211039e-08 -2.0043189e-08 -339.01302 0 Loop time of 21.5172 on 1 procs for 576 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 = -339.012878211 -339.013016768 -339.013016768 Force two-norm initial, final = 0.535517 7.50963e-10 Force max component initial, final = 0.378611 1.48602e-10 Final line search alpha, max atom move = 1 1.48602e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 93.09 Neigh | 0.092574 | 0.092574 | 0.092574 | 0.0 | 0.43 Comm | 0.38571 | 0.38571 | 0.38571 | 0.0 | 1.79 Output | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.01 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 1.004 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870778 -338.9831 -338.9831 37.957123 239.12352 -308.56227 183.31012 -338.9831 0 870800 -338.98343 -338.98343 9.2718978 -1.7439452 22.738043 6.8215957 -338.98343 0 870900 -338.98347 -338.98347 -0.19897584 2.1591508 -0.63806183 -2.1180165 -338.98347 0 871000 -338.98347 -338.98347 -0.95819765 0.19281007 -1.2895721 -1.777831 -338.98347 0 871100 -338.98347 -338.98347 0.070484789 -0.042723287 0.33061862 -0.076440964 -338.98347 0 871200 -338.98347 -338.98347 -0.15917569 -0.64504207 0.89697869 -0.72946367 -338.98347 0 871300 -338.98347 -338.98347 0.005244227 -0.017337178 0.089423888 -0.056354029 -338.98347 0 871400 -338.98347 -338.98347 -0.0018927055 0.012816463 -0.01013618 -0.0083583997 -338.98347 0 871500 -338.98347 -338.98347 -0.0029013593 -0.00033593546 -0.0058301405 -0.0025380018 -338.98347 0 871600 -338.98347 -338.98347 0.00027264365 0.00013254402 0.00028437716 0.00040100977 -338.98347 0 871700 -338.98347 -338.98347 5.7190631e-05 7.306704e-05 7.1801405e-05 2.6703449e-05 -338.98347 0 871800 -338.98347 -338.98347 8.6390138e-08 -5.8188633e-06 3.85926e-06 2.2187738e-06 -338.98347 0 871900 -338.98347 -338.98347 -6.4291972e-08 8.7857641e-07 -2.7938319e-07 -7.9206914e-07 -338.98347 0 871985 -338.98347 -338.98347 -1.8850437e-09 -1.0435478e-09 -1.8336116e-09 -2.7779716e-09 -338.98347 0 Loop time of 44.3879 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.983098806 -338.983467713 -338.983467713 Force two-norm initial, final = 0.516536 8.28582e-12 Force max component initial, final = 0.366352 3.29797e-12 Final line search alpha, max atom move = 1 3.29797e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.878 | 40.878 | 40.878 | 0.0 | 92.09 Neigh | 0.47119 | 0.47119 | 0.47119 | 0.0 | 1.06 Comm | 0.81008 | 0.81008 | 0.81008 | 0.0 | 1.83 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.00 Modify | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.05 Other | | 2.204 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871985 -338.92351 -338.92351 73.560024 137.09369 -285.97516 369.56154 -338.92351 0 872000 -338.92442 -338.92442 -7.4023444 -11.449552 -3.6158902 -7.1415916 -338.92442 0 872100 -338.92462 -338.92462 -0.49200092 -5.6816322 3.3256105 0.88001885 -338.92462 0 872200 -338.92462 -338.92462 -0.27784655 0.072147682 -0.046962258 -0.85872508 -338.92462 0 872300 -338.92462 -338.92462 -0.43382945 -0.5773457 -0.59896942 -0.12517322 -338.92462 0 872400 -338.92463 -338.92463 0.26392898 0.050158147 0.54102559 0.2006032 -338.92463 0 872500 -338.92463 -338.92463 0.15848054 0.26198013 0.29521821 -0.081756729 -338.92463 0 872600 -338.92463 -338.92463 0.043160701 0.024936402 -0.018694069 0.12323977 -338.92463 0 872700 -338.92463 -338.92463 0.0023496764 -0.011428589 0.026769997 -0.0082923791 -338.92463 0 872774 -338.92463 -338.92463 -0.020199132 0.0066960976 -0.013883758 -0.053409737 -338.92463 0 Loop time of 29.2181 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923510296 -338.924625144 -338.924625144 Force two-norm initial, final = 0.593422 0.000112834 Force max component initial, final = 0.438791 6.34063e-05 Final line search alpha, max atom move = 1 6.34063e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.728 | 26.728 | 26.728 | 0.0 | 91.48 Neigh | 0.581 | 0.581 | 0.581 | 0.0 | 1.99 Comm | 0.57843 | 0.57843 | 0.57843 | 0.0 | 1.98 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.01 Other | | 1.328 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872774 -338.83578 -338.83578 110.27838 30.510669 -253.53371 553.85818 -338.83578 0 872800 -338.83787 -338.83787 4.2577899 -22.069832 -0.97529094 35.818493 -338.83787 0 872900 -338.8381 -338.8381 4.3859055 2.8895806 8.6052363 1.6628994 -338.8381 0 873000 -338.83811 -338.83811 -0.098513787 -1.0645989 -0.24564515 1.0147027 -338.83811 0 873100 -338.83811 -338.83811 0.5708077 0.782075 1.1742776 -0.24392953 -338.83811 0 873200 -338.83811 -338.83811 0.18249345 -0.029252861 -0.024110356 0.60084355 -338.83811 0 873300 -338.83811 -338.83811 -0.056229183 -0.051793332 -0.14793517 0.031040953 -338.83811 0 873400 -338.83811 -338.83811 0.01557729 0.069820933 0.0052487197 -0.028337783 -338.83811 0 873500 -338.83811 -338.83811 0.024910576 0.02681381 0.010637047 0.037280872 -338.83811 0 873600 -338.83811 -338.83811 -0.0017175138 -0.00052737047 -0.00041919274 -0.0042059781 -338.83811 0 873700 -338.83811 -338.83811 0.0015328532 0.0017368616 0.0013407741 0.0015209239 -338.83811 0 873800 -338.83811 -338.83811 -5.2533449e-05 -0.00015139644 -6.8064808e-05 6.1860905e-05 -338.83811 0 873900 -338.83811 -338.83811 1.269145e-07 -4.219811e-09 1.1616275e-07 2.6880056e-07 -338.83811 0 873927 -338.83811 -338.83811 -1.8753452e-08 5.3923301e-08 -7.0323373e-08 -3.9860283e-08 -338.83811 0 Loop time of 42.6495 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.835776135 -338.838107532 -338.838107532 Force two-norm initial, final = 0.750757 1.16476e-10 Force max component initial, final = 0.657677 8.35338e-11 Final line search alpha, max atom move = 1 8.35338e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.063 | 39.063 | 39.063 | 0.0 | 91.59 Neigh | 0.64244 | 0.64244 | 0.64244 | 0.0 | 1.51 Comm | 0.9665 | 0.9665 | 0.9665 | 0.0 | 2.27 Output | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.00 Modify | 0.023278 | 0.023278 | 0.023278 | 0.0 | 0.05 Other | | 1.954 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873927 -338.72482 -338.72482 140.15404 -76.802089 -217.50209 714.76631 -338.72482 0 874000 -338.7284 -338.7284 15.220632 29.30214 -0.63646335 16.99622 -338.7284 0 874100 -338.72853 -338.72853 1.4357663 -1.2599695 -2.1118263 7.6790946 -338.72853 0 874200 -338.72853 -338.72853 -0.89648688 -1.297895 -1.3508952 -0.040670436 -338.72853 0 874300 -338.72853 -338.72853 1.4880786 3.129992 1.45266 -0.11841609 -338.72853 0 874400 -338.72853 -338.72853 0.4696519 0.77982896 0.23840842 0.39071833 -338.72853 0 874500 -338.72853 -338.72853 0.026836616 0.013037504 0.090035828 -0.022563483 -338.72853 0 874600 -338.72853 -338.72853 -0.031146167 0.028747241 -0.034188608 -0.087997135 -338.72853 0 874700 -338.72853 -338.72853 7.5994933e-05 -0.00056116009 0.00042704415 0.00036210074 -338.72853 0 874800 -338.72853 -338.72853 2.0625572e-06 4.6774096e-06 3.6969169e-06 -2.1866547e-06 -338.72853 0 874805 -338.72853 -338.72853 -7.8830501e-07 -7.9793362e-06 -9.1366329e-06 1.4751054e-05 -338.72853 0 Loop time of 33.0582 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.724815421 -338.728534478 -338.728534478 Force two-norm initial, final = 0.927214 2.30278e-08 Force max component initial, final = 0.848878 1.75147e-08 Final line search alpha, max atom move = 1 1.75147e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.97 | 29.97 | 29.97 | 0.0 | 90.66 Neigh | 1.0476 | 1.0476 | 1.0476 | 0.0 | 3.17 Comm | 0.5781 | 0.5781 | 0.5781 | 0.0 | 1.75 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.0022569 | 0.0022569 | 0.0022569 | 0.0 | 0.01 Other | | 1.46 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 874805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874805 -338.59757 -338.59757 163.71581 -169.47409 -180.11351 840.73504 -338.59757 0 874900 -338.6025 -338.6025 -7.9097147 -2.7295613 -13.026162 -7.9734204 -338.6025 0 875000 -338.60251 -338.60251 0.92237506 1.3279608 0.52659175 0.91257261 -338.60251 0 875100 -338.60251 -338.60251 0.51189995 -0.63064206 0.84977359 1.3165683 -338.60251 0 875200 -338.60251 -338.60251 0.15785935 0.131424 0.17715553 0.16499851 -338.60251 0 875300 -338.60251 -338.60251 0.029950743 0.020456711 0.02332899 0.046066527 -338.60251 0 875400 -338.60251 -338.60251 0.091841927 0.091479537 0.056827435 0.12721881 -338.60251 0 875500 -338.60251 -338.60251 0.0026935048 0.0019994257 0.0029180214 0.0031630673 -338.60251 0 875537 -338.60251 -338.60251 -0.00014733207 0.0013105821 0.0012393836 -0.0029919619 -338.60251 0 Loop time of 27.3113 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.597565276 -338.602508978 -338.602508978 Force two-norm initial, final = 1.08176 4.5952e-06 Force max component initial, final = 0.998682 3.55317e-06 Final line search alpha, max atom move = 1 3.55317e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.904 | 24.904 | 24.904 | 0.0 | 91.19 Neigh | 0.68772 | 0.68772 | 0.68772 | 0.0 | 2.52 Comm | 0.52475 | 0.52475 | 0.52475 | 0.0 | 1.92 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.01 Other | | 1.192 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875537 -338.46174 -338.46174 175.69755 -242.71499 -145.85241 915.66004 -338.46174 0 875600 -338.46727 -338.46727 6.0443846 6.8714795 4.1309239 7.1307504 -338.46727 0 875700 -338.46742 -338.46742 -1.886594 -0.40237064 -2.3947079 -2.8627035 -338.46742 0 875800 -338.46742 -338.46742 0.4020589 -0.43715296 1.3339183 0.30941137 -338.46742 0 875900 -338.46742 -338.46742 0.03598203 0.0074057654 0.043892422 0.056647903 -338.46742 0 875961 -338.46742 -338.46742 -0.0073832998 -0.010003327 -0.033302521 0.021155949 -338.46742 0 Loop time of 16.2917 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.461738803 -338.467417376 -338.467417376 Force two-norm initial, final = 1.18234 5.96624e-05 Force max component initial, final = 1.08795 3.95795e-05 Final line search alpha, max atom move = 1 3.95795e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 87.46 Neigh | 1.0395 | 1.0395 | 1.0395 | 0.0 | 6.38 Comm | 0.23603 | 0.23603 | 0.23603 | 0.0 | 1.45 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.01 Other | | 0.7662 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 875961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875961 -338.32456 -338.32456 180.8336 -288.70611 -113.31626 944.52316 -338.32456 0 876000 -338.3301 -338.3301 -6.9780743 2.9756045 -9.3437022 -14.566125 -338.3301 0 876100 -338.3304 -338.3304 -2.554918 -4.7895495 3.4298794 -6.3050838 -338.3304 0 876200 -338.33041 -338.33041 -1.5266958 -6.4452639 -0.63557917 2.5007556 -338.33041 0 876300 -338.33041 -338.33041 0.23572394 0.20909621 1.0846373 -0.58656171 -338.33041 0 876400 -338.33041 -338.33041 -0.0080282607 0.15272232 0.16061728 -0.33742438 -338.33041 0 876500 -338.33041 -338.33041 0.044350106 -0.016421901 0.040434082 0.10903814 -338.33041 0 876600 -338.33041 -338.33041 -0.020024664 -0.025110966 -0.053863145 0.018900118 -338.33041 0 876700 -338.33041 -338.33041 -0.0091376609 -0.010128705 -0.0072828162 -0.010001461 -338.33041 0 876800 -338.33041 -338.33041 -0.00014857551 -0.00016893283 0.0002827558 -0.00055954951 -338.33041 0 876900 -338.33041 -338.33041 -8.6707711e-06 -5.8164658e-05 4.5642413e-05 -1.3490069e-05 -338.33041 0 877000 -338.33041 -338.33041 -7.2549817e-06 -4.8548069e-05 1.5197143e-05 1.1585982e-05 -338.33041 0 877100 -338.33041 -338.33041 -2.4744933e-08 -6.2669357e-08 5.5743738e-09 -1.7139815e-08 -338.33041 0 877191 -338.33041 -338.33041 1.7485062e-10 5.1753581e-09 -1.1602592e-08 6.9517854e-09 -338.33041 0 Loop time of 46.1232 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.324563521 -338.3304115 -338.3304115 Force two-norm initial, final = 1.2253 2.01745e-11 Force max component initial, final = 1.12254 1.37929e-11 Final line search alpha, max atom move = 1 1.37929e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.868 | 41.868 | 41.868 | 0.0 | 90.77 Neigh | 1.4331 | 1.4331 | 1.4331 | 0.0 | 3.11 Comm | 0.86159 | 0.86159 | 0.86159 | 0.0 | 1.87 Output | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.00 Modify | 0.003191 | 0.003191 | 0.003191 | 0.0 | 0.01 Other | | 1.957 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 127 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 : 877191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877191 -338.1923 -338.1923 177.64335 -311.74307 -85.96249 930.6356 -338.1923 0 877200 -338.19667 -338.19667 -88.873542 -122.01129 -51.504314 -93.105027 -338.19667 0 877300 -338.19778 -338.19778 34.561127 26.466953 49.095503 28.120926 -338.19778 0 877400 -338.1978 -338.1978 0.030685796 2.0053437 -2.7036392 0.79035288 -338.1978 0 877500 -338.1978 -338.1978 -0.61983008 -0.51479845 -0.01896809 -1.3257237 -338.1978 0 877600 -338.1978 -338.1978 0.55086496 0.66937959 0.37317135 0.61004394 -338.1978 0 877700 -338.1978 -338.1978 0.11262759 -0.01388019 0.19222734 0.15953563 -338.1978 0 877794 -338.1978 -338.1978 0.009617268 -0.03291374 0.056812306 0.0049532374 -338.1978 0 Loop time of 23.0574 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.192301981 -338.197799399 -338.197799399 Force two-norm initial, final = 1.21306 7.86367e-05 Force max component initial, final = 1.10635 6.75552e-05 Final line search alpha, max atom move = 1 6.75552e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.568 | 20.568 | 20.568 | 0.0 | 89.21 Neigh | 1.0313 | 1.0313 | 1.0313 | 0.0 | 4.47 Comm | 0.5083 | 0.5083 | 0.5083 | 0.0 | 2.20 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 0.9475 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 877794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877794 -338.17371 -338.17371 30.525743 -4.2146028 -68.363008 164.15484 -338.17371 0 877800 -338.17382 -338.17382 1.1977232 8.1830835 -5.302681 0.7127672 -338.17382 0 877900 -338.17388 -338.17388 -3.4404453 2.3067749 -9.0271549 -3.6009561 -338.17388 0 878000 -338.17388 -338.17388 -0.042737762 -0.056352712 0.095763563 -0.16762414 -338.17388 0 878100 -338.17388 -338.17388 0.13241782 0.18342958 0.10932291 0.10450098 -338.17388 0 878200 -338.17388 -338.17388 0.18625698 0.18020748 0.10097189 0.27759156 -338.17388 0 878300 -338.17388 -338.17388 0.0010444714 -0.0030270326 0.0043833544 0.0017770924 -338.17388 0 878400 -338.17388 -338.17388 0.00012052499 -1.3212555e-05 0.0014657931 -0.0010910056 -338.17388 0 878500 -338.17388 -338.17388 9.1709634e-06 1.8198805e-05 9.9605067e-06 -6.4642177e-07 -338.17388 0 878600 -338.17388 -338.17388 -8.0026629e-09 -3.0581451e-08 -3.5183589e-08 4.1757052e-08 -338.17388 0 878700 -338.17388 -338.17388 -4.2591127e-09 -9.7181617e-09 -2.8823236e-09 -1.7685293e-10 -338.17388 0 878743 -338.17388 -338.17388 1.248143e-09 -5.9327356e-09 3.3064182e-09 6.3707464e-09 -338.17388 0 Loop time of 34.7863 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.173708074 -338.173882565 -338.173882565 Force two-norm initial, final = 0.218636 1.1701e-11 Force max component initial, final = 0.195206 7.57556e-12 Final line search alpha, max atom move = 1 7.57556e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.143 | 32.143 | 32.143 | 0.0 | 92.40 Neigh | 0.47148 | 0.47148 | 0.47148 | 0.0 | 1.36 Comm | 0.43814 | 0.43814 | 0.43814 | 0.0 | 1.26 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.039088 | 0.039088 | 0.039088 | 0.0 | 0.11 Other | | 1.694 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878743 -338.04416 -338.04416 167.21213 -312.77291 -73.475679 887.88497 -338.04416 0 878800 -338.04886 -338.04886 -6.0965098 -8.5222266 -9.6287148 -0.13858795 -338.04886 0 878900 -338.04903 -338.04903 -2.0449075 1.239783 -7.6655248 0.29101934 -338.04903 0 879000 -338.04903 -338.04903 0.030365017 0.043999223 0.62352244 -0.57642662 -338.04903 0 879100 -338.04903 -338.04903 -4.8462157e-05 -0.11904519 0.017442101 0.1014577 -338.04903 0 879200 -338.04903 -338.04903 -0.11775099 -0.12368779 -0.16497156 -0.064593611 -338.04903 0 879300 -338.04903 -338.04903 -0.065263646 -0.031990574 0.04067519 -0.20447555 -338.04903 0 879400 -338.04903 -338.04903 -0.020864341 -0.034847718 -0.00093283444 -0.026812469 -338.04903 0 879500 -338.04903 -338.04903 0.0072585784 0.0063981604 0.0079133233 0.0074642514 -338.04903 0 879600 -338.04903 -338.04903 -0.0011000044 -0.0030781212 -0.0015387558 0.0013168639 -338.04903 0 879700 -338.04903 -338.04903 0.00011234533 7.7447643e-05 -6.8791202e-05 0.00032837955 -338.04903 0 879736 -338.04903 -338.04903 -0.00010019053 -4.682288e-05 -9.8717327e-05 -0.00015503138 -338.04903 0 Loop time of 37.1615 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.044162626 -338.049032271 -338.049032271 Force two-norm initial, final = 1.16187 2.72765e-07 Force max component initial, final = 1.05589 1.84334e-07 Final line search alpha, max atom move = 1 1.84334e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.737 | 33.737 | 33.737 | 0.0 | 90.78 Neigh | 0.96837 | 0.96837 | 0.96837 | 0.0 | 2.61 Comm | 0.76571 | 0.76571 | 0.76571 | 0.0 | 2.06 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.06 Other | | 1.667 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 879736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879736 -337.93441 -337.93441 148.85703 -292.85043 -56.093383 795.5149 -337.93441 0 879800 -337.93812 -337.93812 -3.5391052 -41.88493 23.581675 7.6859392 -337.93812 0 879900 -337.93825 -337.93825 -1.4233145 -9.1182134 -1.3044703 6.1527401 -337.93825 0 880000 -337.93825 -337.93825 -0.66175289 0.22761855 -0.51220897 -1.7006683 -337.93825 0 880100 -337.93825 -337.93825 -0.023028953 -0.084705082 -0.030316139 0.045934362 -337.93825 0 880200 -337.93825 -337.93825 0.035225322 -0.073994284 -0.015713218 0.19538347 -337.93825 0 880300 -337.93825 -337.93825 -0.074356499 -0.091987025 -0.065832538 -0.065249935 -337.93825 0 880400 -337.93825 -337.93825 -0.034411705 -0.0070222193 0.026010729 -0.12222362 -337.93825 0 880500 -337.93825 -337.93825 0.048023581 0.052792824 0.035273646 0.056004275 -337.93825 0 880600 -337.93825 -337.93825 -0.00090016384 0.0043752021 -0.0033681827 -0.0037075109 -337.93825 0 880700 -337.93825 -337.93825 -0.001865606 -0.010427308 0.011456592 -0.0066261022 -337.93825 0 880800 -337.93825 -337.93825 3.9211239e-05 -0.0040486682 0.004815678 -0.00064937611 -337.93825 0 880900 -337.93825 -337.93825 -2.6073097e-07 3.6917049e-07 3.5269006e-06 -4.6782639e-06 -337.93825 0 881000 -337.93825 -337.93825 6.4595773e-09 5.0497438e-09 1.1972684e-08 2.3563038e-09 -337.93825 0 881030 -337.93825 -337.93825 1.9504305e-09 4.90904e-09 1.1672581e-09 -2.2500665e-10 -337.93825 0 Loop time of 47.8844 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.934411742 -337.938247237 -337.938247237 Force two-norm initial, final = 1.04477 6.07044e-12 Force max component initial, final = 0.946307 5.84228e-12 Final line search alpha, max atom move = 1 5.84228e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.173 | 44.173 | 44.173 | 0.0 | 92.25 Neigh | 0.66639 | 0.66639 | 0.66639 | 0.0 | 1.39 Comm | 0.83253 | 0.83253 | 0.83253 | 0.0 | 1.74 Output | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.00 Modify | 0.0032847 | 0.0032847 | 0.0032847 | 0.0 | 0.01 Other | | 2.209 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 881030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881030 -337.84163 -337.84163 125.71027 -259.01279 -40.377111 676.5207 -337.84163 0 881100 -337.84431 -337.84431 -6.860729 -15.236957 -3.6330471 -1.7121827 -337.84431 0 881200 -337.84437 -337.84437 -1.5285383 -1.6005828 -0.80492487 -2.1801072 -337.84437 0 881300 -337.84437 -337.84437 0.0090076164 -0.0097186577 -0.14077833 0.17751984 -337.84437 0 881400 -337.84437 -337.84437 -0.0030471123 -0.095610584 0.14035627 -0.053887028 -337.84437 0 881500 -337.84437 -337.84437 0.038813003 -0.035240374 0.18337142 -0.031692041 -337.84437 0 881600 -337.84437 -337.84437 -0.005391702 0.0086500199 -0.009275482 -0.015549644 -337.84437 0 881659 -337.84437 -337.84437 -0.019198945 -0.036391751 0.0066093935 -0.027814478 -337.84437 0 Loop time of 23.6015 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.841625066 -337.844373751 -337.844373751 Force two-norm initial, final = 0.891969 5.61993e-05 Force max component initial, final = 0.804964 4.33182e-05 Final line search alpha, max atom move = 1 4.33182e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.52 | 21.52 | 21.52 | 0.0 | 91.18 Neigh | 0.69966 | 0.69966 | 0.69966 | 0.0 | 2.96 Comm | 0.29791 | 0.29791 | 0.29791 | 0.0 | 1.26 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.01 Other | | 1.082 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881659 -337.7677 -337.7677 101.42869 -211.66586 -27.206972 543.1589 -337.7677 0 881700 -337.76937 -337.76937 -1.5078278 -3.4659636 -2.0066766 0.94915677 -337.76937 0 881800 -337.76945 -337.76945 -4.0437681 -4.4054608 -2.4072502 -5.3185932 -337.76945 0 881900 -337.76945 -337.76945 -1.9025418 -2.5530685 -1.2491308 -1.9054261 -337.76945 0 882000 -337.76945 -337.76945 0.13066324 0.091318724 0.3341383 -0.033467312 -337.76945 0 882100 -337.76945 -337.76945 0.33849381 0.35771439 0.051811629 0.6059554 -337.76945 0 882171 -337.76945 -337.76945 -0.0015596832 -0.0034162049 -0.0026350927 0.001372248 -337.76945 0 Loop time of 19.5059 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.76769552 -337.769450345 -337.769450345 Force two-norm initial, final = 0.717201 9.50749e-06 Force max component initial, final = 0.646426 4.06701e-06 Final line search alpha, max atom move = 1 4.06701e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.219 | 17.219 | 17.219 | 0.0 | 88.28 Neigh | 0.92483 | 0.92483 | 0.92483 | 0.0 | 4.74 Comm | 0.49073 | 0.49073 | 0.49073 | 0.0 | 2.52 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.11 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.11 Other | | 0.8291 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882171 -337.71394 -337.71394 73.908733 -157.60715 -17.264833 396.59818 -337.71394 0 882200 -337.71479 -337.71479 -4.1552725 1.24407 -7.2270893 -6.4827983 -337.71479 0 882300 -337.71487 -337.71487 -0.61214633 1.1036668 -0.99068085 -1.949425 -337.71487 0 882400 -337.71487 -337.71487 -0.75348897 1.0180423 -1.3104612 -1.968048 -337.71487 0 882500 -337.71487 -337.71487 -0.024190794 -0.06955712 0.010642415 -0.013657678 -337.71487 0 882600 -337.71487 -337.71487 0.0047780173 -0.0015890251 0.052201709 -0.036278632 -337.71487 0 882700 -337.71487 -337.71487 -0.0046275805 -0.0075858998 0.0021950658 -0.0084919076 -337.71487 0 882800 -337.71487 -337.71487 -0.0046954021 -0.0088279036 -0.0015835038 -0.0036747988 -337.71487 0 882900 -337.71487 -337.71487 -2.7562823e-05 -0.0001596744 -0.00019571091 0.00027269684 -337.71487 0 882917 -337.71487 -337.71487 8.88329e-06 -0.00042817998 0.00038782258 6.7007263e-05 -337.71487 0 Loop time of 27.5565 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.713938418 -337.714873751 -337.714873751 Force two-norm initial, final = 0.524811 1.19319e-06 Force max component initial, final = 0.472087 5.098e-07 Final line search alpha, max atom move = 1 5.098e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.629 | 25.629 | 25.629 | 0.0 | 93.01 Neigh | 0.36503 | 0.36503 | 0.36503 | 0.0 | 1.32 Comm | 0.327 | 0.327 | 0.327 | 0.0 | 1.19 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.08 Other | | 1.213 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882917 -337.68122 -337.68122 43.172714 -99.191017 -11.016863 239.72602 -337.68122 0 883000 -337.68156 -337.68156 4.0007965 -2.371924 11.734029 2.6402845 -337.68156 0 883100 -337.68157 -337.68157 -0.4771507 -0.30180096 0.7236275 -1.8532786 -337.68157 0 883200 -337.68157 -337.68157 1.1994146 1.4330475 0.52946544 1.6357309 -337.68157 0 883300 -337.68157 -337.68157 -0.18329565 -0.22414898 -0.14614886 -0.17958912 -337.68157 0 883400 -337.68157 -337.68157 -0.075583853 0.044769443 -0.027036943 -0.24448406 -337.68157 0 883500 -337.68157 -337.68157 0.0026497711 0.014247084 -0.020230256 0.013932485 -337.68157 0 883600 -337.68157 -337.68157 0.0075678478 0.0053004828 0.017489881 -8.682074e-05 -337.68157 0 883700 -337.68157 -337.68157 0.0011962674 -0.0092083491 -0.00091815725 0.013715309 -337.68157 0 883800 -337.68157 -337.68157 0.0016170795 -0.0040277539 0.0011809445 0.0076980478 -337.68157 0 883900 -337.68157 -337.68157 0.00042998241 0.00012999013 -0.00029223388 0.001452191 -337.68157 0 884000 -337.68157 -337.68157 -0.0022887059 -0.0035212196 -0.0028451371 -0.00049976093 -337.68157 0 884100 -337.68157 -337.68157 7.3421804e-07 3.4103018e-07 4.0235686e-07 1.4592671e-06 -337.68157 0 884200 -337.68157 -337.68157 -4.4197972e-09 -1.4495355e-09 -6.8312413e-09 -4.9786147e-09 -337.68157 0 884276 -337.68157 -337.68157 -1.4923835e-09 -2.8100146e-10 4.5950465e-09 -8.7911955e-09 -337.68157 0 Loop time of 49.9608 on 1 procs for 1359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.681216041 -337.681568479 -337.681568479 Force two-norm initial, final = 0.319277 1.21706e-11 Force max component initial, final = 0.285394 1.04656e-11 Final line search alpha, max atom move = 1 1.04656e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.302 | 46.302 | 46.302 | 0.0 | 92.68 Neigh | 0.45048 | 0.45048 | 0.45048 | 0.0 | 0.90 Comm | 0.89132 | 0.89132 | 0.89132 | 0.0 | 1.78 Output | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.00 Modify | 0.023901 | 0.023901 | 0.023901 | 0.0 | 0.05 Other | | 2.292 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 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 : 884276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884276 -337.66998 -337.66998 15.65446 -33.464844 -2.8615691 83.289794 -337.66998 0 884300 -337.67002 -337.67002 -0.47767748 -3.082087 -0.76595782 2.4150124 -337.67002 0 884400 -337.67003 -337.67003 0.47181503 0.91142374 0.95890422 -0.45488286 -337.67003 0 884500 -337.67003 -337.67003 0.46591044 1.0112099 0.012091438 0.37442996 -337.67003 0 884600 -337.67003 -337.67003 0.34452622 0.3790564 -0.1090815 0.76360376 -337.67003 0 884700 -337.67003 -337.67003 -0.031644844 0.13090501 0.017838222 -0.24367777 -337.67003 0 884800 -337.67003 -337.67003 -0.015670233 -0.033276191 -0.044503887 0.03076938 -337.67003 0 884900 -337.67003 -337.67003 0.0095118505 0.030768465 0.021276522 -0.023509436 -337.67003 0 885000 -337.67003 -337.67003 0.0033390818 0.021867711 -0.007050302 -0.0048001639 -337.67003 0 885043 -337.67003 -337.67003 0.0031992621 0.021309969 0.0047858122 -0.016497995 -337.67003 0 Loop time of 28.1998 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.669975169 -337.670027628 -337.670027628 Force two-norm initial, final = 0.111238 3.38019e-05 Force max component initial, final = 0.0991646 2.53728e-05 Final line search alpha, max atom move = 1 2.53728e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 93.27 Neigh | 0.23812 | 0.23812 | 0.23812 | 0.0 | 0.84 Comm | 0.47391 | 0.47391 | 0.47391 | 0.0 | 1.68 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.07 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.162 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885043 -337.6804 -337.6804 -15.03584 27.191712 3.3490655 -75.648298 -337.6804 0 885100 -337.68044 -337.68044 0.62059554 4.5461124 1.0653307 -3.7496565 -337.68044 0 885200 -337.68045 -337.68045 -1.801403 -0.83211358 -4.5962215 0.024125964 -337.68045 0 885300 -337.68045 -337.68045 0.4647437 -0.43448869 0.62331374 1.205406 -337.68045 0 885400 -337.68045 -337.68045 0.82844739 0.492888 1.6396883 0.35276594 -337.68045 0 885500 -337.68045 -337.68045 -0.062646669 -0.054906823 -0.011821054 -0.12121213 -337.68045 0 885600 -337.68045 -337.68045 0.0039340053 -0.013195462 0.037547454 -0.012549975 -337.68045 0 885700 -337.68045 -337.68045 0.00018341925 0.0001715042 0.00031889632 5.9857239e-05 -337.68045 0 885800 -337.68045 -337.68045 8.7452182e-07 1.0943319e-06 8.9473761e-08 1.4397598e-06 -337.68045 0 885821 -337.68045 -337.68045 1.6411187e-07 -8.9212272e-08 4.327112e-07 1.4883667e-07 -337.68045 0 Loop time of 28.6872 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.680401437 -337.680446339 -337.680446339 Force two-norm initial, final = 0.0998543 7.0548e-10 Force max component initial, final = 0.0900693 5.15189e-10 Final line search alpha, max atom move = 1 5.15189e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.533 | 26.533 | 26.533 | 0.0 | 92.49 Neigh | 0.39237 | 0.39237 | 0.39237 | 0.0 | 1.37 Comm | 0.46439 | 0.46439 | 0.46439 | 0.0 | 1.62 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.07 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.01 Other | | 1.275 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76298 ave 76298 max 76298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76298 Ave neighs/atom = 657.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885821 -337.71234 -337.71234 -42.222587 91.058212 11.425968 -229.15194 -337.71234 0 885900 -337.71266 -337.71266 -2.7074208 4.1322258 0.040167583 -12.294656 -337.71266 0 886000 -337.71267 -337.71267 -0.67835533 -1.8652621 -2.0211185 1.8513146 -337.71267 0 886100 -337.71267 -337.71267 2.5828705 2.715923 3.8444418 1.1882468 -337.71267 0 886200 -337.71267 -337.71267 -0.12673253 -0.10777071 -0.23501875 -0.03740812 -337.71267 0 886300 -337.71267 -337.71267 0.015942036 0.069395927 -0.035329084 0.013759264 -337.71267 0 886400 -337.71267 -337.71267 0.001078417 0.025480243 -0.016338834 -0.0059061577 -337.71267 0 886500 -337.71267 -337.71267 -0.002369167 0.0044720214 -0.0056851131 -0.0058944093 -337.71267 0 886600 -337.71267 -337.71267 -3.9102572e-06 -2.0242941e-05 -1.5307065e-05 2.3819235e-05 -337.71267 0 886700 -337.71267 -337.71267 9.0210143e-09 -8.2817455e-09 2.5590413e-08 9.7543756e-09 -337.71267 0 886723 -337.71267 -337.71267 9.605849e-10 5.0013926e-09 1.0348141e-09 -3.1544521e-09 -337.71267 0 Loop time of 33.5857 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.712342278 -337.712668924 -337.712668924 Force two-norm initial, final = 0.303496 8.60933e-12 Force max component initial, final = 0.272828 5.95384e-12 Final line search alpha, max atom move = 1 5.95384e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.698 | 30.698 | 30.698 | 0.0 | 91.40 Neigh | 0.58489 | 0.58489 | 0.58489 | 0.0 | 1.74 Comm | 0.69375 | 0.69375 | 0.69375 | 0.0 | 2.07 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.07 Other | | 1.586 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 657.845 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886723 -337.76533 -337.76533 -68.679501 150.85337 19.183323 -376.0752 -337.76533 0 886800 -337.76618 -337.76618 16.517075 38.401082 5.9833692 5.1667728 -337.76618 0 886900 -337.76621 -337.76621 -0.6057751 -0.90701076 -0.44643688 -0.46387766 -337.76621 0 887000 -337.76621 -337.76621 0.69933776 0.095838097 0.55650498 1.4456702 -337.76621 0 887100 -337.76621 -337.76621 0.1282636 0.068402073 -0.34519419 0.66158292 -337.76621 0 887200 -337.76621 -337.76621 0.10943258 -0.0075078101 0.13799502 0.19781051 -337.76621 0 887300 -337.76621 -337.76621 0.15113781 0.25060669 0.11740267 0.085404083 -337.76621 0 887400 -337.76621 -337.76621 0.14962904 0.10360335 0.10355554 0.24172823 -337.76621 0 887500 -337.76621 -337.76621 -0.022888513 -0.029771327 -0.088375596 0.049481383 -337.76621 0 887575 -337.76621 -337.76621 0.013588595 0.0046027935 0.011485558 0.024677434 -337.76621 0 Loop time of 32.0914 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.765331314 -337.766206988 -337.766206988 Force two-norm initial, final = 0.498466 3.35459e-05 Force max component initial, final = 0.447719 2.93803e-05 Final line search alpha, max atom move = 1 2.93803e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 91.11 Neigh | 0.86252 | 0.86252 | 0.86252 | 0.0 | 2.69 Comm | 0.57437 | 0.57437 | 0.57437 | 0.0 | 1.79 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 1.412 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 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 : 887575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887575 -337.83851 -337.83851 -95.625987 201.20319 26.685067 -514.76622 -337.83851 0 887600 -337.83996 -337.83996 -7.054964 12.999961 13.890915 -48.055768 -337.83996 0 887700 -337.84016 -337.84016 4.3749104 -7.6793519 11.721614 9.0824696 -337.84016 0 887800 -337.84016 -337.84016 0.66439486 2.3768298 -0.99379749 0.61015225 -337.84016 0 887900 -337.84017 -337.84017 0.52219349 0.96902599 0.88419501 -0.28664052 -337.84017 0 888000 -337.84017 -337.84017 0.025835707 -0.048526138 -0.020601555 0.14663482 -337.84017 0 888100 -337.84017 -337.84017 -0.16240371 -0.210451 -0.12398855 -0.15277159 -337.84017 0 888200 -337.84017 -337.84017 -0.0037063785 -0.0044678367 0.0143261 -0.020977398 -337.84017 0 888300 -337.84017 -337.84017 -0.0018686238 -0.0018169958 -6.7124586e-05 -0.003721751 -337.84017 0 888400 -337.84017 -337.84017 -5.6622182e-08 2.6926618e-08 6.5330454e-08 -2.6212362e-07 -337.84017 0 888413 -337.84017 -337.84017 -3.4714952e-07 -1.7473015e-07 -4.3241606e-07 -4.3430236e-07 -337.84017 0 Loop time of 31.4237 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.838509828 -337.840165412 -337.840165412 Force two-norm initial, final = 0.679935 7.75472e-10 Force max component initial, final = 0.612752 5.17014e-10 Final line search alpha, max atom move = 1 5.17014e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.591 | 28.591 | 28.591 | 0.0 | 90.99 Neigh | 0.69652 | 0.69652 | 0.69652 | 0.0 | 2.22 Comm | 0.58272 | 0.58272 | 0.58272 | 0.0 | 1.85 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.01 Other | | 1.55 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888413 -337.93058 -337.93058 -117.78288 245.34216 38.621736 -637.31253 -337.93058 0 888500 -337.93311 -337.93311 3.2561072 12.980574 -13.00152 9.7892673 -337.93311 0 888600 -337.93317 -337.93317 -0.49644979 -1.4377891 0.47264576 -0.52420605 -337.93317 0 888700 -337.93317 -337.93317 -0.068220669 -0.022713518 0.77155401 -0.95350249 -337.93317 0 888800 -337.93317 -337.93317 -0.024473007 0.35867682 0.015576708 -0.44767255 -337.93317 0 888900 -337.93317 -337.93317 -0.0086013764 0.0061625711 -0.0060063456 -0.025960355 -337.93317 0 889000 -337.93317 -337.93317 -0.0019915172 -0.017445051 -0.01857964 0.03005014 -337.93317 0 889100 -337.93317 -337.93317 -0.0034586802 -0.004254535 0.017323677 -0.023445183 -337.93317 0 889200 -337.93317 -337.93317 -5.4422897e-06 -6.9520637e-05 -6.1556176e-05 0.00011474994 -337.93317 0 889300 -337.93317 -337.93317 8.2901764e-08 3.9529617e-07 -1.4389483e-07 -2.6960426e-09 -337.93317 0 889361 -337.93317 -337.93317 -1.2350825e-08 -2.4319756e-08 1.4935888e-08 -2.7668607e-08 -337.93317 0 Loop time of 35.863 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.930582174 -337.933173794 -337.933173794 Force two-norm initial, final = 0.84073 6.23722e-11 Force max component initial, final = 0.758488 3.29331e-11 Final line search alpha, max atom move = 1 3.29331e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.568 | 32.568 | 32.568 | 0.0 | 90.81 Neigh | 1.2019 | 1.2019 | 1.2019 | 0.0 | 3.35 Comm | 0.56209 | 0.56209 | 0.56209 | 0.0 | 1.57 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 0.01 Other | | 1.528 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889361 -338.03962 -338.03962 -139.30637 275.4905 51.829733 -745.23936 -338.03962 0 889400 -338.04294 -338.04294 28.113093 46.812544 11.214104 26.31263 -338.04294 0 889500 -338.04323 -338.04323 -0.080199563 0.8330191 -0.27937329 -0.7942445 -338.04323 0 889600 -338.04323 -338.04323 0.15998589 0.17340198 0.10741402 0.19914168 -338.04323 0 889700 -338.04323 -338.04323 0.92737713 0.69490573 1.4803255 0.60690019 -338.04323 0 889800 -338.04323 -338.04323 -0.022193954 -0.0088606059 -0.039420734 -0.018300523 -338.04323 0 889900 -338.04323 -338.04323 0.00013072669 0.00052128308 6.8763236e-05 -0.00019786626 -338.04323 0 890000 -338.04323 -338.04323 8.5249297e-06 2.1787049e-05 -6.7701544e-06 1.0557895e-05 -338.04323 0 890100 -338.04323 -338.04323 5.3784085e-06 1.6286846e-06 9.5379575e-06 4.9685834e-06 -338.04323 0 890130 -338.04323 -338.04323 -1.0275477e-06 1.5398228e-07 -8.7622119e-07 -2.3604041e-06 -338.04323 0 Loop time of 29.2528 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.039621643 -338.043232744 -338.043232744 Force two-norm initial, final = 0.978923 3.04102e-09 Force max component initial, final = 0.886742 2.80898e-09 Final line search alpha, max atom move = 1 2.80898e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.273 | 26.273 | 26.273 | 0.0 | 89.81 Neigh | 1.1698 | 1.1698 | 1.1698 | 0.0 | 4.00 Comm | 0.51376 | 0.51376 | 0.51376 | 0.0 | 1.76 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.01 Other | | 1.293 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 890130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890130 -338.16299 -338.16299 -155.5286 292.55875 69.20745 -828.35201 -338.16299 0 890200 -338.16738 -338.16738 -28.143762 -42.850833 0.0029063214 -41.583359 -338.16738 0 890300 -338.16757 -338.16757 -2.2506517 -3.5040777 0.12755124 -3.3754288 -338.16757 0 890400 -338.16757 -338.16757 0.37288602 -2.2083156 2.2868172 1.0401565 -338.16757 0 890500 -338.16757 -338.16757 -0.2967778 -0.83309619 0.0062335275 -0.063470736 -338.16757 0 890600 -338.16757 -338.16757 0.25271867 -0.11041137 0.76925564 0.099311743 -338.16757 0 890700 -338.16757 -338.16757 -0.21155625 -0.51846584 -0.071757312 -0.044445605 -338.16757 0 890800 -338.16757 -338.16757 -0.073490308 -0.088884483 -0.030564283 -0.10102216 -338.16757 0 890900 -338.16757 -338.16757 0.00063545916 -0.00088663432 8.3035996e-05 0.0027099758 -338.16757 0 891000 -338.16757 -338.16757 0.00010000053 0.00020072006 0.00013108015 -3.1798603e-05 -338.16757 0 891100 -338.16757 -338.16757 4.4505376e-07 -1.8677167e-08 -6.2073193e-07 1.9745704e-06 -338.16757 0 891200 -338.16757 -338.16757 -3.9419848e-09 1.7955681e-09 -1.9609975e-08 5.9884523e-09 -338.16757 0 891210 -338.16757 -338.16757 -2.8035133e-09 1.9185738e-09 -1.8437807e-08 8.108693e-09 -338.16757 0 Loop time of 40.6234 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.162992465 -338.167572903 -338.167572903 Force two-norm initial, final = 1.08396 2.53307e-11 Force max component initial, final = 0.985385 2.19284e-11 Final line search alpha, max atom move = 1 2.19284e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.939 | 36.939 | 36.939 | 0.0 | 90.93 Neigh | 1.2011 | 1.2011 | 1.2011 | 0.0 | 2.96 Comm | 0.81333 | 0.81333 | 0.81333 | 0.0 | 2.00 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.023105 | 0.023105 | 0.023105 | 0.0 | 0.06 Other | | 1.647 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 891210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891210 -338.29701 -338.29701 -167.47804 290.34092 90.920322 -883.69536 -338.29701 0 891300 -338.30216 -338.30216 3.4219693 23.45977 -33.435869 20.242006 -338.30216 0 891400 -338.30236 -338.30236 4.4132683 2.1764537 8.2420528 2.8212985 -338.30236 0 891500 -338.30237 -338.30237 0.19454236 0.85459387 0.013700352 -0.28466715 -338.30237 0 891600 -338.30237 -338.30237 -0.15541161 -0.26411678 0.11722632 -0.31934437 -338.30237 0 891700 -338.30237 -338.30237 -0.024267236 0.0058299231 0.065155944 -0.14378757 -338.30237 0 891800 -338.30237 -338.30237 0.030257483 0.026660444 0.034240336 0.029871669 -338.30237 0 891900 -338.30237 -338.30237 0.027544867 0.0099657246 0.020910185 0.051758691 -338.30237 0 892000 -338.30237 -338.30237 0.0025682021 0.0036080459 0.00049671841 0.003599842 -338.30237 0 892013 -338.30237 -338.30237 0.0011596125 0.0064036955 -0.0023469787 -0.00057787936 -338.30237 0 Loop time of 30.8825 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.29700878 -338.30236801 -338.30236801 Force two-norm initial, final = 1.15036 8.2039e-06 Force max component initial, final = 1.05093 7.61136e-06 Final line search alpha, max atom move = 1 7.61136e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.383 | 27.383 | 27.383 | 0.0 | 88.67 Neigh | 1.6087 | 1.6087 | 1.6087 | 0.0 | 5.21 Comm | 0.60774 | 0.60774 | 0.60774 | 0.0 | 1.97 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.07 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.01 Other | | 1.26 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 133 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 : 892013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892013 -338.43692 -338.43692 -173.36917 268.6042 115.93342 -904.64512 -338.43692 0 892100 -338.44259 -338.44259 1.1789177 11.996952 -3.0556605 -5.404538 -338.44259 0 892200 -338.4427 -338.4427 -1.0249879 3.5276584 1.0000097 -7.6026318 -338.4427 0 892300 -338.4427 -338.4427 0.41299611 0.95660583 0.67780462 -0.39542213 -338.4427 0 892400 -338.4427 -338.4427 0.23350047 -0.1098974 -0.16935925 0.97975806 -338.4427 0 892500 -338.4427 -338.4427 0.39186456 0.52142117 0.53068263 0.12348989 -338.4427 0 892600 -338.4427 -338.4427 -0.080627267 0.028628591 -0.15201637 -0.11849402 -338.4427 0 892700 -338.4427 -338.4427 0.038795505 0.016123241 0.029951573 0.0703117 -338.4427 0 892800 -338.4427 -338.4427 -0.0030655584 -0.0096217992 -0.012351557 0.012776681 -338.4427 0 892900 -338.4427 -338.4427 0.013571388 0.029317975 0.0050579273 0.006338262 -338.4427 0 893000 -338.4427 -338.4427 -0.0013485687 0.0014672356 -0.0053436019 -0.00016933976 -338.4427 0 893100 -338.4427 -338.4427 0.001692591 0.0019286946 0.0014399236 0.0017091549 -338.4427 0 893144 -338.4427 -338.4427 2.208747e-07 5.3903538e-07 1.0073951e-07 2.2849202e-08 -338.4427 0 Loop time of 42.7231 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.436919074 -338.442701447 -338.442701447 Force two-norm initial, final = 1.17118 1.95126e-09 Force max component initial, final = 1.07552 6.40501e-10 Final line search alpha, max atom move = 1 6.40501e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.709 | 38.709 | 38.709 | 0.0 | 90.60 Neigh | 1.2923 | 1.2923 | 1.2923 | 0.0 | 3.02 Comm | 0.62816 | 0.62816 | 0.62816 | 0.0 | 1.47 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.00 Modify | 0.002892 | 0.002892 | 0.002892 | 0.0 | 0.01 Other | | 2.09 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 893144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893144 -338.57671 -338.57671 -170.82706 225.32846 147.28258 -885.09223 -338.57671 0 893200 -338.58228 -338.58228 43.999849 -36.875508 118.09824 50.776819 -338.58228 0 893300 -338.58243 -338.58243 -0.30461867 -0.25529248 2.330264 -2.9888275 -338.58243 0 893400 -338.58243 -338.58243 -0.39342519 -0.46933344 -0.6040084 -0.10693374 -338.58243 0 893500 -338.58243 -338.58243 -0.11126967 -0.51711652 -1.4726847 1.6559922 -338.58243 0 893600 -338.58243 -338.58243 0.12015569 0.0061784513 0.22944864 0.12483998 -338.58243 0 893700 -338.58243 -338.58243 0.029663617 0.093096431 0.065082197 -0.069187776 -338.58243 0 893800 -338.58243 -338.58243 0.029015742 0.051880299 0.036675444 -0.0015085178 -338.58243 0 893900 -338.58243 -338.58243 0.0033225158 0.0017389535 0.014484802 -0.0062562079 -338.58243 0 893991 -338.58243 -338.58243 0.00018214479 -0.00016018268 0.00078461913 -7.8002076e-05 -338.58243 0 Loop time of 32.0876 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.576706843 -338.582430631 -338.582430631 Force two-norm initial, final = 1.14064 1.53142e-06 Force max component initial, final = 1.05197 9.32277e-07 Final line search alpha, max atom move = 1 9.32277e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.244 | 29.244 | 29.244 | 0.0 | 91.14 Neigh | 1.115 | 1.115 | 1.115 | 0.0 | 3.47 Comm | 0.49159 | 0.49159 | 0.49159 | 0.0 | 1.53 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 0.01 Other | | 1.234 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893991 -338.70939 -338.70939 -159.12697 164.50204 182.19396 -824.07692 -338.70939 0 894000 -338.71322 -338.71322 -52.403294 -19.665329 4.9567005 -142.50125 -338.71322 0 894100 -338.71441 -338.71441 -45.258578 -45.587818 -23.76024 -66.427676 -338.71441 0 894200 -338.7145 -338.7145 -4.7572176 -8.0822594 -10.806727 4.6173339 -338.7145 0 894300 -338.71451 -338.71451 0.17427495 0.37974735 -2.4230406 2.5661181 -338.71451 0 894400 -338.71451 -338.71451 -0.44135241 -0.97564276 0.19362666 -0.54204114 -338.71451 0 894500 -338.71451 -338.71451 -0.080668574 -0.029826888 -0.12948192 -0.082696916 -338.71451 0 894600 -338.71451 -338.71451 -0.015287311 0.0035861206 -0.034577807 -0.014870248 -338.71451 0 894700 -338.71451 -338.71451 -0.00019411478 -0.00050573865 -0.0005658474 0.0004892417 -338.71451 0 894800 -338.71451 -338.71451 1.0201794e-07 1.6013061e-07 -9.4305499e-08 2.4022871e-07 -338.71451 0 894900 -338.71451 -338.71451 6.4296498e-09 3.5261902e-09 2.2471669e-08 -6.7089101e-09 -338.71451 0 894974 -338.71451 -338.71451 -2.3149825e-09 -1.051488e-09 -2.9038773e-09 -2.9895822e-09 -338.71451 0 Loop time of 38.4389 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709394412 -338.714509052 -338.714509052 Force two-norm initial, final = 1.06087 5.78467e-12 Force max component initial, final = 0.979172 3.55316e-12 Final line search alpha, max atom move = 1 3.55316e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.799 | 33.799 | 33.799 | 0.0 | 87.93 Neigh | 2.1236 | 2.1236 | 2.1236 | 0.0 | 5.52 Comm | 0.82519 | 0.82519 | 0.82519 | 0.0 | 2.15 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.06 Other | | 1.668 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 214 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894974 -338.82745 -338.82745 -142.65 78.448048 217.91502 -724.31306 -338.82745 0 895000 -338.83098 -338.83098 -26.238846 -32.228423 7.4771951 -53.965311 -338.83098 0 895100 -338.83149 -338.83149 -2.0088648 -5.7827464 0.92458613 -1.1684342 -338.83149 0 895200 -338.83149 -338.83149 0.67602525 1.132145 1.6838833 -0.78795257 -338.83149 0 895300 -338.83149 -338.83149 0.088229478 0.72216539 0.92041842 -1.3778954 -338.83149 0 895400 -338.83149 -338.83149 -0.14179613 -0.30113547 0.13381388 -0.2580668 -338.83149 0 895500 -338.83149 -338.83149 -0.081931603 -0.071772306 0.069562138 -0.24358464 -338.83149 0 895600 -338.83149 -338.83149 -0.12742471 -0.18222002 -0.087458878 -0.11259522 -338.83149 0 895700 -338.83149 -338.83149 0.12038018 0.11975755 0.1394547 0.1019283 -338.83149 0 895800 -338.83149 -338.83149 0.0028088664 -0.0095877099 0.0043438722 0.013670437 -338.83149 0 895881 -338.83149 -338.83149 -0.01122995 -0.00011068144 -0.0098974355 -0.023681734 -338.83149 0 Loop time of 34.1144 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.827448398 -338.831491061 -338.831491061 Force two-norm initial, final = 0.938039 3.14734e-05 Force max component initial, final = 0.860416 2.81386e-05 Final line search alpha, max atom move = 1 2.81386e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.433 | 31.433 | 31.433 | 0.0 | 92.14 Neigh | 0.7122 | 0.7122 | 0.7122 | 0.0 | 2.09 Comm | 0.5941 | 0.5941 | 0.5941 | 0.0 | 1.74 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.05 Modify | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.07 Other | | 1.336 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 895881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895881 -338.92384 -338.92384 -114.35417 -19.530157 257.26925 -580.80162 -338.92384 0 895900 -338.92593 -338.92593 -29.078585 -4.4317126 2.9487351 -85.752778 -338.92593 0 896000 -338.92651 -338.92651 -6.4668173 -15.468033 -8.5475984 4.6151793 -338.92651 0 896100 -338.92653 -338.92653 2.640382 3.2249476 2.5555154 2.140683 -338.92653 0 896200 -338.92653 -338.92653 -2.5201505 -2.8430696 -2.7436797 -1.9737024 -338.92653 0 896300 -338.92653 -338.92653 -0.18439469 0.09855717 -0.095551132 -0.55619012 -338.92653 0 896400 -338.92653 -338.92653 0.075979475 0.17757013 0.028934462 0.021433831 -338.92653 0 896500 -338.92653 -338.92653 0.075029058 -0.002215263 0.075889502 0.15141293 -338.92653 0 896600 -338.92653 -338.92653 -0.10780777 -0.23387569 -0.10004927 0.010501659 -338.92653 0 896700 -338.92653 -338.92653 -0.020857449 -0.024758358 -0.044398131 0.0065841427 -338.92653 0 896737 -338.92653 -338.92653 -0.0055881488 -0.006989082 -0.0035985005 -0.0061768638 -338.92653 0 Loop time of 32.6086 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923840065 -338.926532379 -338.926532379 Force two-norm initial, final = 0.782309 1.22839e-05 Force max component initial, final = 0.689789 8.29904e-06 Final line search alpha, max atom move = 1 8.29904e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.316 | 29.316 | 29.316 | 0.0 | 89.90 Neigh | 1.3325 | 1.3325 | 1.3325 | 0.0 | 4.09 Comm | 0.51283 | 0.51283 | 0.51283 | 0.0 | 1.57 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 0.01 Other | | 1.444 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 896737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896737 -338.99313 -338.99313 -81.201707 -127.20468 293.34065 -409.74109 -338.99313 0 896800 -338.99452 -338.99452 14.351262 26.69549 -3.3051037 19.663399 -338.99452 0 896900 -338.99456 -338.99456 -3.4109902 -1.5017109 -2.638333 -6.0929268 -338.99456 0 897000 -338.99456 -338.99456 0.90874908 1.7511915 0.8207486 0.15430715 -338.99456 0 897100 -338.99456 -338.99456 0.085923102 -0.20476016 0.26200016 0.20052931 -338.99456 0 897200 -338.99456 -338.99456 0.017702067 -0.01803593 0.004858425 0.066283706 -338.99456 0 897300 -338.99456 -338.99456 0.0040658939 -0.0019688874 0.035805627 -0.021639058 -338.99456 0 897355 -338.99456 -338.99456 -0.011999612 -0.017279921 -0.02258604 0.0038671254 -338.99456 0 Loop time of 23.3653 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.993128551 -338.994558764 -338.994558764 Force two-norm initial, final = 0.634654 3.62243e-05 Force max component initial, final = 0.486547 2.68097e-05 Final line search alpha, max atom move = 1 2.68097e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.253 | 21.253 | 21.253 | 0.0 | 90.96 Neigh | 0.78192 | 0.78192 | 0.78192 | 0.0 | 3.35 Comm | 0.39857 | 0.39857 | 0.39857 | 0.0 | 1.71 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.93 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897355 -339.03277 -339.03277 -48.139537 -230.2564 322.12176 -236.28397 -339.03277 0 897400 -339.0333 -339.0333 -3.5724541 -5.2207644 -5.1625077 -0.33409003 -339.0333 0 897500 -339.03333 -339.03333 0.65114805 2.0093858 0.022379304 -0.078320992 -339.03333 0 897600 -339.03333 -339.03333 -1.7607004 0.017074279 -2.0170988 -3.2820766 -339.03333 0 897700 -339.03333 -339.03333 0.73111268 1.8510921 0.80877143 -0.46652549 -339.03333 0 897800 -339.03333 -339.03333 -0.18127218 0.52186224 0.25497682 -1.3206556 -339.03333 0 897900 -339.03333 -339.03333 -0.052100695 -0.42205452 0.33516077 -0.069408341 -339.03333 0 898000 -339.03333 -339.03333 -0.016842315 -0.058408052 0.026535289 -0.01865418 -339.03333 0 898100 -339.03333 -339.03333 -0.00138778 -0.00068043869 -0.0021379524 -0.001344949 -339.03333 0 898200 -339.03333 -339.03333 -2.3360225e-07 -6.9129389e-07 -2.9796272e-06 2.9701143e-06 -339.03333 0 898286 -339.03333 -339.03333 -1.0155507e-09 4.1970998e-09 -1.9207906e-09 -5.3229612e-09 -339.03333 0 Loop time of 34.2073 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.032766834 -339.033327783 -339.033327783 Force two-norm initial, final = 0.554142 4.45861e-11 Force max component initial, final = 0.382459 1.14285e-11 Final line search alpha, max atom move = 1 1.14285e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.743 | 31.743 | 31.743 | 0.0 | 92.80 Neigh | 0.2727 | 0.2727 | 0.2727 | 0.0 | 0.80 Comm | 0.66009 | 0.66009 | 0.66009 | 0.0 | 1.93 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0023685 | 0.0023685 | 0.0023685 | 0.0 | 0.01 Other | | 1.529 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898286 -339.04372 -339.04372 -12.631128 -314.54357 339.78313 -63.132942 -339.04372 0 898300 -339.04388 -339.04388 -1.8743685 -2.2009242 5.7232386 -9.14542 -339.04388 0 898400 -339.04389 -339.04389 -4.2446509 -3.2909666 -4.2664599 -5.1765263 -339.04389 0 898500 -339.04389 -339.04389 -0.22149606 -1.0793465 0.40671497 0.008143306 -339.04389 0 898600 -339.04389 -339.04389 0.1536054 -0.53752641 0.8085557 0.1897869 -339.04389 0 898700 -339.04389 -339.04389 0.027928002 -0.02824091 -0.020916562 0.13294148 -339.04389 0 898800 -339.04389 -339.04389 -0.017895437 -0.027831818 0.029198347 -0.05505284 -339.04389 0 898900 -339.04389 -339.04389 -0.0067736584 -0.049076643 -0.0089047509 0.037660419 -339.04389 0 898931 -339.04389 -339.04389 -0.030812027 -0.03986054 -0.066224253 0.013648714 -339.04389 0 Loop time of 23.7788 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.043716443 -339.043892329 -339.043892329 Force two-norm initial, final = 0.555512 9.85361e-05 Force max component initial, final = 0.403409 7.85967e-05 Final line search alpha, max atom move = 1 7.85967e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 92.55 Neigh | 0.29772 | 0.29772 | 0.29772 | 0.0 | 1.25 Comm | 0.35931 | 0.35931 | 0.35931 | 0.0 | 1.51 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.01 Other | | 1.113 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898931 -339.03017 -339.03017 17.34506 -376.99755 342.39628 86.636447 -339.03017 0 899000 -339.0304 -339.0304 -0.55018536 -1.4387812 1.236543 -1.4483179 -339.0304 0 899100 -339.0304 -339.0304 0.19126618 0.1340387 -0.12887609 0.56863594 -339.0304 0 899200 -339.0304 -339.0304 -0.27451327 -0.99286079 -0.19691245 0.36623343 -339.0304 0 899300 -339.0304 -339.0304 -0.1530584 -0.26097365 0.25148864 -0.44969018 -339.0304 0 899400 -339.0304 -339.0304 -0.00050803017 -0.086663649 -0.0025110248 0.087650583 -339.0304 0 899500 -339.0304 -339.0304 -0.0056642227 0.0027561148 0.0010737936 -0.020822576 -339.0304 0 899600 -339.0304 -339.0304 0.043747104 0.034125914 0.047684781 0.049430616 -339.0304 0 899700 -339.0304 -339.0304 -1.5693096e-05 -1.0190629e-05 9.1711361e-06 -4.6059796e-05 -339.0304 0 899800 -339.0304 -339.0304 6.2479865e-08 1.1323438e-07 1.3797573e-08 6.0407646e-08 -339.0304 0 899801 -339.0304 -339.0304 -5.5572444e-07 -7.5909334e-07 -4.1940207e-07 -4.8867793e-07 -339.0304 0 Loop time of 31.731 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.030165585 -339.030397193 -339.030397193 Force two-norm initial, final = 0.614223 1.25157e-09 Force max component initial, final = 0.447584 9.01601e-10 Final line search alpha, max atom move = 1 9.01601e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 92.84 Neigh | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.44 Comm | 0.46311 | 0.46311 | 0.46311 | 0.0 | 1.46 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.07 Other | | 1.645 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899801 -338.9985 -338.9985 39.459387 -409.32145 331.57218 196.12743 -338.9985 0 899900 -338.99896 -338.99896 3.5908751 4.9518725 4.5981591 1.2225938 -338.99896 0 900000 -338.99896 -338.99896 -0.24487457 -0.31208161 -0.83008464 0.40754254 -338.99896 0 900100 -338.99896 -338.99896 1.3929045 0.48910193 0.50166168 3.1879498 -338.99896 0 900200 -338.99896 -338.99896 -0.12311592 -0.038837548 0.016584762 -0.34709497 -338.99896 0 900300 -338.99896 -338.99896 -0.0067928729 -0.0083416776 -0.020360948 0.008324007 -338.99896 0 900400 -338.99896 -338.99896 -0.0030903598 -0.011482208 -0.0039404199 0.0061515485 -338.99896 0 900500 -338.99896 -338.99896 -0.00049595105 -0.0016306297 -0.0027873633 0.0029301399 -338.99896 0 900528 -338.99896 -338.99896 -3.0658578e-07 2.3459914e-05 -2.4324638e-05 -5.50326e-08 -338.99896 0 Loop time of 27.147 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.998497455 -338.998963242 -338.998963242 Force two-norm initial, final = 0.671116 1.44513e-07 Force max component initial, final = 0.485978 2.88722e-08 Final line search alpha, max atom move = 1 2.88722e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.634 | 24.634 | 24.634 | 0.0 | 90.74 Neigh | 0.72966 | 0.72966 | 0.72966 | 0.0 | 2.69 Comm | 0.54515 | 0.54515 | 0.54515 | 0.0 | 2.01 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.01 Other | | 1.236 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 900528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900528 -338.95592 -338.95592 53.524003 -411.15289 305.41451 266.31038 -338.95592 0 900600 -338.95659 -338.95659 -25.232095 -38.892351 -9.9324799 -26.871454 -338.95659 0 900700 -338.9566 -338.9566 0.45165048 2.6913521 0.27846878 -1.6148694 -338.9566 0 900800 -338.9566 -338.9566 -0.36827705 -0.18186285 -1.3148342 0.3918659 -338.9566 0 900900 -338.9566 -338.9566 -0.14378115 -0.40151305 -0.16507703 0.13524662 -338.9566 0 901000 -338.9566 -338.9566 0.018823425 -0.037965944 0.030716041 0.063720178 -338.9566 0 901100 -338.9566 -338.9566 0.0027578706 0.00019231627 0.010838842 -0.0027575467 -338.9566 0 901200 -338.9566 -338.9566 -0.00057248431 -7.9599224e-05 -0.00043671269 -0.001201141 -338.9566 0 901300 -338.9566 -338.9566 1.2904389e-06 7.1185785e-06 6.6389131e-05 -6.9636392e-05 -338.9566 0 901400 -338.9566 -338.9566 3.5366035e-08 1.0812386e-07 -8.712011e-09 6.6862554e-09 -338.9566 0 901438 -338.9566 -338.9566 9.1531859e-09 -2.1215628e-10 3.0072224e-08 -2.4005096e-09 -338.9566 0 Loop time of 33.4691 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955918332 -338.95660467 -338.95660467 Force two-norm initial, final = 0.691938 3.60564e-11 Force max component initial, final = 0.488178 3.56981e-11 Final line search alpha, max atom move = 1 3.56981e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 92.36 Neigh | 0.50815 | 0.50815 | 0.50815 | 0.0 | 1.52 Comm | 0.54953 | 0.54953 | 0.54953 | 0.0 | 1.64 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.01 Other | | 1.498 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 901438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901438 -338.90944 -338.90944 55.70098 -386.97336 267.15216 286.92414 -338.90944 0 901500 -338.91018 -338.91018 2.0617331 2.7981847 11.712047 -8.3250321 -338.91018 0 901600 -338.91019 -338.91019 -0.026327979 -0.63069644 0.40586862 0.14584388 -338.91019 0 901700 -338.91019 -338.91019 0.17584955 0.40479108 0.73626525 -0.61350768 -338.91019 0 901800 -338.91019 -338.91019 0.059746746 0.045442832 -0.096979811 0.23077722 -338.91019 0 901900 -338.91019 -338.91019 -0.096846097 -0.12587118 -0.039583466 -0.12508365 -338.91019 0 902000 -338.91019 -338.91019 0.028733694 0.04184743 0.039739843 0.0046138083 -338.91019 0 902100 -338.91019 -338.91019 -0.056202362 -0.020732894 -0.067364247 -0.080509944 -338.91019 0 902118 -338.91019 -338.91019 -0.035722298 0.075412653 -0.030553476 -0.15202607 -338.91019 0 Loop time of 25.1108 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.909442223 -338.910194751 -338.910194751 Force two-norm initial, final = 0.662218 0.000205015 Force max component initial, final = 0.459503 0.000180501 Final line search alpha, max atom move = 1 0.000180501 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 90.73 Neigh | 0.43361 | 0.43361 | 0.43361 | 0.0 | 1.73 Comm | 0.64172 | 0.64172 | 0.64172 | 0.0 | 2.56 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 1.25 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902118 -338.86514 -338.86514 56.322741 -332.7431 222.76333 278.94799 -338.86514 0 902200 -338.86579 -338.86579 5.2032949 -4.0181215 4.7750958 14.85291 -338.86579 0 902300 -338.86581 -338.86581 -0.53923346 -0.18079488 0.51898971 -1.9558952 -338.86581 0 902400 -338.86581 -338.86581 0.008677549 0.11198987 -0.12046625 0.034509023 -338.86581 0 902500 -338.86581 -338.86581 0.0026646709 -0.0039508722 0.013859212 -0.001914327 -338.86581 0 902600 -338.86581 -338.86581 0.008334084 0.00084694377 0.012806496 0.011348812 -338.86581 0 902655 -338.86581 -338.86581 0.0064528716 0.024095026 0.00037116639 -0.0051075774 -338.86581 0 Loop time of 20.3897 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865141493 -338.865807144 -338.865807144 Force two-norm initial, final = 0.587894 3.19821e-05 Force max component initial, final = 0.395139 2.86244e-05 Final line search alpha, max atom move = 1 2.86244e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 89.40 Neigh | 0.81898 | 0.81898 | 0.81898 | 0.0 | 4.02 Comm | 0.41624 | 0.41624 | 0.41624 | 0.0 | 2.04 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.11 Other | | 0.9041 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902655 -338.82784 -338.82784 46.192617 -265.85836 171.08099 233.35522 -338.82784 0 902700 -338.82829 -338.82829 -13.043231 -3.367539 -5.6340758 -30.128078 -338.82829 0 902800 -338.8283 -338.8283 1.0658543 1.5182161 0.12648093 1.5528659 -338.8283 0 902900 -338.8283 -338.8283 -1.3061905 -1.4455529 0.19213592 -2.6651544 -338.8283 0 903000 -338.8283 -338.8283 0.037990677 0.02865705 0.22158872 -0.13627373 -338.8283 0 903100 -338.8283 -338.8283 0.063183147 0.066134293 0.02044288 0.10297227 -338.8283 0 903200 -338.8283 -338.8283 0.014093182 -0.025809909 0.008370995 0.059718459 -338.8283 0 903300 -338.8283 -338.8283 0.011363262 0.0063716903 0.0023008328 0.025417263 -338.8283 0 903400 -338.8283 -338.8283 -2.2775048e-05 -0.00070154198 -0.00048091957 0.0011141364 -338.8283 0 903500 -338.8283 -338.8283 -1.6763449e-07 -5.5801507e-06 4.6335657e-06 4.4368155e-07 -338.8283 0 903600 -338.8283 -338.8283 -2.0104095e-09 -4.282812e-09 -4.2754897e-09 2.5270732e-09 -338.8283 0 903651 -338.8283 -338.8283 -1.7735628e-09 -1.946747e-09 -4.1753927e-09 8.0145122e-10 -338.8283 0 Loop time of 36.3508 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.827843873 -338.828303571 -338.828303571 Force two-norm initial, final = 0.474055 7.26423e-12 Force max component initial, final = 0.315741 4.95839e-12 Final line search alpha, max atom move = 1 4.95839e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.586 | 33.586 | 33.586 | 0.0 | 92.39 Neigh | 0.4477 | 0.4477 | 0.4477 | 0.0 | 1.23 Comm | 0.55 | 0.55 | 0.55 | 0.0 | 1.51 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0025675 | 0.0025675 | 0.0025675 | 0.0 | 0.01 Other | | 1.764 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903651 -338.80105 -338.80105 34.261888 -182.7465 115.498 170.03416 -338.80105 0 903700 -338.80128 -338.80128 -18.317875 -35.01773 -13.829205 -6.1066887 -338.80128 0 903800 -338.80129 -338.80129 0.31645696 0.24451779 -0.34654726 1.0514004 -338.80129 0 903900 -338.80129 -338.80129 -0.53964148 -0.60510546 -0.37816759 -0.63565138 -338.80129 0 904000 -338.80129 -338.80129 -0.39761279 -0.58070625 -0.3623661 -0.24976602 -338.80129 0 904100 -338.80129 -338.80129 0.016969131 0.012624939 -0.0030570346 0.041339488 -338.80129 0 904200 -338.80129 -338.80129 -0.0047241762 -0.015416658 0.0090518939 -0.0078077647 -338.80129 0 904300 -338.80129 -338.80129 -0.0006310044 -0.0078024895 0.0030652538 0.0028442225 -338.80129 0 904307 -338.80129 -338.80129 0.00075127563 0.00024456774 0.00044399785 0.0015652613 -338.80129 0 Loop time of 23.95 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.801052047 -338.801289773 -338.801289773 Force two-norm initial, final = 0.332156 2.71494e-06 Force max component initial, final = 0.217049 1.85897e-06 Final line search alpha, max atom move = 1 1.85897e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.101 | 22.101 | 22.101 | 0.0 | 92.28 Neigh | 0.26511 | 0.26511 | 0.26511 | 0.0 | 1.11 Comm | 0.48268 | 0.48268 | 0.48268 | 0.0 | 2.02 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 1.099 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904307 -338.78707 -338.78707 15.075937 -94.421184 55.076768 84.572229 -338.78707 0 904400 -338.78714 -338.78714 -1.3000616 0.78229502 -4.1965052 -0.48597473 -338.78714 0 904500 -338.78714 -338.78714 -0.86636309 -0.73025513 -0.52340038 -1.3454338 -338.78714 0 904600 -338.78714 -338.78714 -0.033625178 -0.3254373 0.088686545 0.13587522 -338.78714 0 904700 -338.78714 -338.78714 0.022608009 -0.022444746 0.036463543 0.05380523 -338.78714 0 904800 -338.78714 -338.78714 0.011076506 -0.017629292 -0.001483607 0.052342416 -338.78714 0 904900 -338.78714 -338.78714 -0.017043561 -0.033379092 -0.017790783 3.9191625e-05 -338.78714 0 905000 -338.78714 -338.78714 -0.012158292 -0.003312101 -0.0045571747 -0.028605599 -338.78714 0 905100 -338.78714 -338.78714 -9.2814634e-06 -9.0742122e-06 -9.641713e-06 -9.128465e-06 -338.78714 0 905200 -338.78714 -338.78714 -1.7367253e-08 -8.6960421e-08 1.0826841e-07 -7.3409747e-08 -338.78714 0 905219 -338.78714 -338.78714 -6.7287915e-09 -2.1269434e-08 -4.2334336e-08 4.3417396e-08 -338.78714 0 Loop time of 34.6912 on 1 procs for 912 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 = -338.787073165 -338.787139227 -338.787139227 Force two-norm initial, final = 0.167259 8.49813e-11 Force max component initial, final = 0.11215 5.15681e-11 Final line search alpha, max atom move = 1 5.15681e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.22 | 32.22 | 32.22 | 0.0 | 92.88 Neigh | 0.26631 | 0.26631 | 0.26631 | 0.0 | 0.77 Comm | 0.71788 | 0.71788 | 0.71788 | 0.0 | 2.07 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.022798 | 0.022798 | 0.022798 | 0.0 | 0.07 Other | | 1.464 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905219 -338.78702 -338.78702 -0.39119066 -0.7683494 0.15664641 -0.56186898 -338.78702 0 905300 -338.78703 -338.78703 -0.28432988 -0.74981177 -0.42224788 0.31906999 -338.78703 0 905400 -338.78703 -338.78703 0.12971149 0.8838422 -0.67527584 0.1805681 -338.78703 0 905500 -338.78703 -338.78703 -0.033507012 -0.12392957 -0.27048121 0.29388974 -338.78703 0 905600 -338.78703 -338.78703 0.056316705 0.025232266 0.067155979 0.076561872 -338.78703 0 905650 -338.78703 -338.78703 0.015217534 0.041304647 0.085093515 -0.080745561 -338.78703 0 Loop time of 16.5573 on 1 procs for 431 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 = -338.78702171 -338.78702611 -338.78702611 Force two-norm initial, final = 0.00881474 0.000149138 Force max component initial, final = 0.00312289 0.000101073 Final line search alpha, max atom move = 1 0.000101073 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2494 | 0.2494 | 0.2494 | 0.0 | 1.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.13 Other | | 0.712 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905650 -338.80088 -338.80088 -16.944161 92.353054 -56.822477 -86.363061 -338.80088 0 905700 -338.80094 -338.80094 3.6320177 0.55987883 4.1755034 6.1606707 -338.80094 0 905800 -338.80095 -338.80095 0.0046904357 -0.76461017 -0.43759426 1.2162757 -338.80095 0 905900 -338.80095 -338.80095 -0.095771596 0.47837755 0.33034587 -1.0960382 -338.80095 0 906000 -338.80095 -338.80095 -0.12346828 -0.58211719 0.09581627 0.11589607 -338.80095 0 906100 -338.80095 -338.80095 -0.019595252 0.0054520224 -0.049937578 -0.014300201 -338.80095 0 906200 -338.80095 -338.80095 0.10359479 0.1438822 0.083086297 0.083815861 -338.80095 0 906300 -338.80095 -338.80095 -0.0044521993 -0.029013155 0.035243689 -0.019587133 -338.80095 0 906400 -338.80095 -338.80095 -0.0043967149 0.0021943155 -0.015823489 0.00043902936 -338.80095 0 906500 -338.80095 -338.80095 7.4626602e-06 1.2705333e-05 1.1474049e-05 -1.7914018e-06 -338.80095 0 906599 -338.80095 -338.80095 -3.0263634e-08 -2.2536137e-08 -6.4108762e-08 -4.1460023e-09 -338.80095 0 Loop time of 36.6833 on 1 procs for 949 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.800879755 -338.800945404 -338.800945404 Force two-norm initial, final = 0.167684 8.21536e-11 Force max component initial, final = 0.109696 7.61496e-11 Final line search alpha, max atom move = 1 7.61496e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.127 | 34.127 | 34.127 | 0.0 | 93.03 Neigh | 0.18738 | 0.18738 | 0.18738 | 0.0 | 0.51 Comm | 0.65155 | 0.65155 | 0.65155 | 0.0 | 1.78 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.019032 | 0.019032 | 0.019032 | 0.0 | 0.05 Other | | 1.697 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 906599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906599 -338.82753 -338.82753 -33.836838 179.16759 -114.10916 -166.56894 -338.82753 0 906600 -338.82757 -338.82757 32.403054 41.26014 -1.6959305 57.644952 -338.82757 0 906700 -338.82776 -338.82776 0.51211556 -1.4400743 0.56988614 2.4065349 -338.82776 0 906800 -338.82776 -338.82776 0.22640539 0.1565533 0.028043143 0.49461973 -338.82776 0 906900 -338.82776 -338.82776 0.02087442 -0.33594174 -0.12743031 0.5259953 -338.82776 0 907000 -338.82776 -338.82776 -0.0032134216 -0.004957314 5.1245749e-05 -0.0047341965 -338.82776 0 907100 -338.82776 -338.82776 -4.0996799e-05 7.675027e-05 -3.081119e-05 -0.00016892948 -338.82776 0 907200 -338.82776 -338.82776 -4.5682751e-06 -1.8972651e-05 1.2764633e-05 -7.4968072e-06 -338.82776 0 907300 -338.82776 -338.82776 -3.1312881e-06 5.8698008e-07 -8.5266162e-06 -1.454228e-06 -338.82776 0 907321 -338.82776 -338.82776 -2.2126865e-08 4.7487221e-08 -1.1360254e-07 -2.6527735e-10 -338.82776 0 Loop time of 28.2724 on 1 procs for 722 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 = -338.827528987 -338.827760936 -338.827760936 Force two-norm initial, final = 0.326008 1.93931e-09 Force max component initial, final = 0.212808 5.33877e-10 Final line search alpha, max atom move = 1 5.33877e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.99 | 25.99 | 25.99 | 0.0 | 91.93 Neigh | 0.4791 | 0.4791 | 0.4791 | 0.0 | 1.69 Comm | 0.4047 | 0.4047 | 0.4047 | 0.0 | 1.43 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.01 Other | | 1.396 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907321 -338.86466 -338.86466 -46.73128 258.05443 -169.0263 -229.22196 -338.86466 0 907400 -338.8651 -338.8651 2.1120344 -10.544269 5.6182953 11.262077 -338.8651 0 907500 -338.86511 -338.86511 -0.41336226 -0.93912026 -0.7826256 0.48165909 -338.86511 0 907600 -338.86511 -338.86511 -0.19658523 0.24300642 -0.15195021 -0.68081191 -338.86511 0 907700 -338.86511 -338.86511 0.58538294 0.62797743 0.59878466 0.52938673 -338.86511 0 907800 -338.86511 -338.86511 0.15055355 0.11026036 0.087068825 0.25433148 -338.86511 0 907900 -338.86511 -338.86511 -0.00024730046 0.020628469 -0.031906734 0.010536363 -338.86511 0 908000 -338.86511 -338.86511 0.002460613 -0.009351307 0.012619379 0.0041137675 -338.86511 0 908011 -338.86511 -338.86511 0.012767547 0.02326915 0.0042696088 0.010763881 -338.86511 0 Loop time of 27.2336 on 1 procs for 690 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 = -338.864660649 -338.865110459 -338.865110459 Force two-norm initial, final = 0.463662 4.00588e-05 Force max component initial, final = 0.306492 2.76287e-05 Final line search alpha, max atom move = 1 2.76287e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.699 | 24.699 | 24.699 | 0.0 | 90.69 Neigh | 0.76363 | 0.76363 | 0.76363 | 0.0 | 2.80 Comm | 0.58999 | 0.58999 | 0.58999 | 0.0 | 2.17 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.01 Other | | 1.178 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 908011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908011 -338.90874 -338.90874 -55.001345 323.98023 -217.54387 -271.4404 -338.90874 0 908100 -338.90938 -338.90938 -0.13754128 -4.3926072 3.8563517 0.12363166 -338.90938 0 908200 -338.90939 -338.90939 0.042232994 -0.61205955 1.217431 -0.47867249 -338.90939 0 908300 -338.90939 -338.90939 -0.62215875 0.36770538 -0.53093114 -1.7032505 -338.90939 0 908400 -338.90939 -338.90939 -0.082224074 -0.061121082 0.035380556 -0.22093169 -338.90939 0 908500 -338.90939 -338.90939 0.073653991 0.27634821 0.062433151 -0.11781939 -338.90939 0 908600 -338.90939 -338.90939 0.061871128 0.064146077 0.055614722 0.065852586 -338.90939 0 908700 -338.90939 -338.90939 0.074423337 0.12387529 0.11334245 -0.013947722 -338.90939 0 908800 -338.90939 -338.90939 0.022782307 0.032076848 0.019905967 0.016364105 -338.90939 0 908900 -338.90939 -338.90939 0.002386735 0.0065805127 -0.017415627 0.01799532 -338.90939 0 909000 -338.90939 -338.90939 0.0010921087 0.0023554083 -0.0011028256 0.0020237436 -338.90939 0 909100 -338.90939 -338.90939 0.00093446963 0.001000317 0.00098991578 0.00081317609 -338.90939 0 909200 -338.90939 -338.90939 2.1729722e-08 2.0488273e-08 1.745725e-08 2.7243643e-08 -338.90939 0 909209 -338.90939 -338.90939 6.1229711e-09 -2.0424201e-08 4.1384544e-08 -2.5914289e-09 -338.90939 0 Loop time of 46.9514 on 1 procs for 1198 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 = -338.90874159 -338.909386612 -338.909386612 Force two-norm initial, final = 0.572654 7.26343e-11 Force max component initial, final = 0.384766 4.9155e-11 Final line search alpha, max atom move = 1 4.9155e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.005 | 43.005 | 43.005 | 0.0 | 91.59 Neigh | 0.9898 | 0.9898 | 0.9898 | 0.0 | 2.11 Comm | 0.79664 | 0.79664 | 0.79664 | 0.0 | 1.70 Output | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.00 Modify | 0.023608 | 0.023608 | 0.023608 | 0.0 | 0.05 Other | | 2.136 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909209 -338.95495 -338.95495 -55.516199 375.39997 -261.91333 -280.03524 -338.95495 0 909300 -338.95568 -338.95568 -1.8200652 -1.6061172 -0.65732301 -3.1967552 -338.95568 0 909400 -338.95569 -338.95569 -0.1194687 0.28563784 -0.25002136 -0.39402259 -338.95569 0 909500 -338.95569 -338.95569 0.099202869 0.10788891 0.022919161 0.16680053 -338.95569 0 909600 -338.95569 -338.95569 -0.027697972 -0.0035739419 -0.031968558 -0.047551417 -338.95569 0 909700 -338.95569 -338.95569 -0.0015798774 -0.020032164 0.00057431184 0.01471822 -338.95569 0 909800 -338.95569 -338.95569 0.00027710691 -0.0010729156 -0.0038263569 0.0057305932 -338.95569 0 909900 -338.95569 -338.95569 -0.0031722715 -0.0055142006 -0.0049094418 0.00090682795 -338.95569 0 910000 -338.95569 -338.95569 -0.00076840889 -0.00044940567 -0.00019466841 -0.0016611526 -338.95569 0 910100 -338.95569 -338.95569 8.3637614e-05 4.6222493e-06 0.00018578879 6.0501804e-05 -338.95569 0 910200 -338.95569 -338.95569 -6.9817783e-05 -0.00018930045 -1.2402291e-05 -7.7506089e-06 -338.95569 0 910300 -338.95569 -338.95569 -9.7576994e-09 -1.2795982e-07 2.3030029e-08 7.5656694e-08 -338.95569 0 910400 -338.95569 -338.95569 -1.01212e-08 1.3253887e-08 -2.8243129e-09 -4.0793173e-08 -338.95569 0 910500 -338.95569 -338.95569 1.0309963e-08 1.4487162e-08 1.4260507e-08 2.1822194e-09 -338.95569 0 910595 -338.95569 -338.95569 2.432037e-09 5.8540362e-09 1.7088893e-09 -2.6681435e-10 -338.95569 0 Loop time of 53.6605 on 1 procs for 1386 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 = -338.954953996 -338.955687093 -338.955687093 Force two-norm initial, final = 0.645054 7.45636e-12 Force max component initial, final = 0.445794 6.94876e-12 Final line search alpha, max atom move = 1 6.94876e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.184 | 50.184 | 50.184 | 0.0 | 93.52 Neigh | 0.47572 | 0.47572 | 0.47572 | 0.0 | 0.89 Comm | 0.81543 | 0.81543 | 0.81543 | 0.0 | 1.52 Output | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.00 Modify | 0.0036123 | 0.0036123 | 0.0036123 | 0.0 | 0.01 Other | | 2.181 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 910595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910595 -338.99729 -338.99729 -52.81077 399.78232 -299.82734 -258.38728 -338.99729 0 910600 -338.99775 -338.99775 -92.975822 -92.261424 -151.07538 -35.590661 -338.99775 0 910700 -338.99795 -338.99795 -0.24893752 -2.9475115 -1.3749233 3.5756222 -338.99795 0 910800 -338.99795 -338.99795 0.45636491 0.72518662 0.81673362 -0.1728255 -338.99795 0 910900 -338.99795 -338.99795 0.00055064979 0.34458843 0.14734925 -0.49028573 -338.99795 0 911000 -338.99795 -338.99795 -0.088516036 -0.13579859 -0.098975635 -0.030773879 -338.99795 0 911100 -338.99795 -338.99795 -0.07120435 0.077060359 -0.20043581 -0.090237599 -338.99795 0 911200 -338.99795 -338.99795 -0.04247008 -0.074551347 0.018833834 -0.071692726 -338.99795 0 911300 -338.99795 -338.99795 -0.0022361729 0.00086836433 -0.0023023535 -0.0052745296 -338.99795 0 911400 -338.99795 -338.99795 -0.014606689 -0.021803576 -0.003922711 -0.01809378 -338.99795 0 911500 -338.99795 -338.99795 -0.00013067151 -0.0006695259 0.00033699346 -5.948209e-05 -338.99795 0 911600 -338.99795 -338.99795 -0.00010781117 1.7785178e-05 -0.00018674833 -0.00015447037 -338.99795 0 911700 -338.99795 -338.99795 2.0617209e-06 8.2128241e-07 3.6238117e-06 1.7400686e-06 -338.99795 0 911800 -338.99795 -338.99795 -1.4715624e-08 -8.1316057e-09 -1.5458534e-08 -2.0556733e-08 -338.99795 0 911804 -338.99795 -338.99795 -8.3353332e-09 -1.4640844e-08 1.2511415e-09 -1.1616298e-08 -338.99795 0 Loop time of 47.1947 on 1 procs for 1209 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 = -338.997286544 -338.997954315 -338.997954315 Force two-norm initial, final = 0.674281 2.27847e-11 Force max component initial, final = 0.47471 1.73768e-11 Final line search alpha, max atom move = 1 1.73768e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.409 | 43.409 | 43.409 | 0.0 | 91.98 Neigh | 0.7342 | 0.7342 | 0.7342 | 0.0 | 1.56 Comm | 0.89528 | 0.89528 | 0.89528 | 0.0 | 1.90 Output | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.00 Modify | 0.0032558 | 0.0032558 | 0.0032558 | 0.0 | 0.01 Other | | 2.153 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911804 -339.02885 -339.02885 -38.137459 402.48187 -326.98063 -189.91362 -339.02885 0 911900 -339.0293 -339.0293 -3.1697138 -5.8813217 5.4110459 -9.0388655 -339.0293 0 912000 -339.02931 -339.02931 -0.11565365 1.5995967 0.84026074 -2.7868183 -339.02931 0 912100 -339.02931 -339.02931 -0.28889541 -1.0740346 0.27830741 -0.070959057 -339.02931 0 912200 -339.02931 -339.02931 0.088737427 0.29963358 -0.29233945 0.25891815 -339.02931 0 912300 -339.02931 -339.02931 -0.035058347 -0.041455608 -0.050247974 -0.013471459 -339.02931 0 912400 -339.02931 -339.02931 0.011944069 0.023470836 0.015358619 -0.0029972489 -339.02931 0 912500 -339.02931 -339.02931 -4.155911e-06 -6.7720415e-06 -7.012715e-05 6.4431459e-05 -339.02931 0 912600 -339.02931 -339.02931 -5.3427105e-09 -8.187462e-09 3.4320418e-10 -8.1838737e-09 -339.02931 0 912662 -339.02931 -339.02931 -9.7484664e-09 -1.1026859e-08 -7.9434952e-09 -1.0275045e-08 -339.02931 0 Loop time of 33.669 on 1 procs for 858 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 = -339.028852585 -339.029306966 -339.029306966 Force two-norm initial, final = 0.659297 2.38381e-11 Force max component initial, final = 0.47788 1.30866e-11 Final line search alpha, max atom move = 1 1.30866e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.875 | 30.875 | 30.875 | 0.0 | 91.70 Neigh | 0.6467 | 0.6467 | 0.6467 | 0.0 | 1.92 Comm | 0.57482 | 0.57482 | 0.57482 | 0.0 | 1.71 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.01 Other | | 1.57 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912662 -339.0425 -339.0425 -16.07996 373.68847 -339.97503 -81.95332 -339.0425 0 912700 -339.04272 -339.04272 1.4835902 1.4399299 1.4116035 1.5992372 -339.04272 0 912800 -339.04272 -339.04272 -0.66719466 -0.6214191 -0.24165378 -1.1385111 -339.04272 0 912900 -339.04273 -339.04273 -0.10154256 -0.19565684 -0.46213714 0.35316629 -339.04273 0 913000 -339.04273 -339.04273 -0.24987973 -0.25278852 0.19360249 -0.69045316 -339.04273 0 913100 -339.04273 -339.04273 -0.15938994 -0.17149553 -0.23309163 -0.073582665 -339.04273 0 913200 -339.04273 -339.04273 0.04450187 0.018592416 -0.012097065 0.12701026 -339.04273 0 913300 -339.04273 -339.04273 0.001091903 -0.03716934 -0.067646462 0.10809151 -339.04273 0 913400 -339.04273 -339.04273 0.053112039 0.014899219 0.11951332 0.024923579 -339.04273 0 913500 -339.04273 -339.04273 0.0033291001 0.012444842 -0.010283206 0.0078256643 -339.04273 0 913600 -339.04273 -339.04273 -0.0028943156 -0.0012430024 -0.0033679828 -0.0040719618 -339.04273 0 913700 -339.04273 -339.04273 0.00010363284 -0.0032785557 0.0010957062 0.002493748 -339.04273 0 913800 -339.04273 -339.04273 -2.6180363e-07 -2.9871151e-07 -3.612428e-07 -1.2545659e-07 -339.04273 0 913832 -339.04273 -339.04273 -5.3921451e-09 -1.8874884e-08 4.8199193e-10 2.2164571e-09 -339.04273 0 Loop time of 42.8161 on 1 procs for 1170 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 = -339.042501875 -339.0427253 -339.0427253 Force two-norm initial, final = 0.608503 4.55069e-11 Force max component initial, final = 0.44367 2.24002e-11 Final line search alpha, max atom move = 1 2.24002e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 93.86 Neigh | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.37 Comm | 0.63585 | 0.63585 | 0.63585 | 0.0 | 1.49 Output | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.00 Modify | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 0.01 Other | | 1.835 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913832 -339.03189 -339.03189 13.107735 317.60199 -341.48297 63.204179 -339.03189 0 913900 -339.03206 -339.03206 -0.85478763 -2.3558677 0.89002329 -1.0985185 -339.03206 0 914000 -339.03207 -339.03207 0.7171085 1.0933694 1.4955656 -0.43760946 -339.03207 0 914100 -339.03207 -339.03207 -0.45201544 0.52166379 -0.28114217 -1.5965679 -339.03207 0 914200 -339.03207 -339.03207 -0.18154544 -0.3199478 0.64133531 -0.86602384 -339.03207 0 914300 -339.03207 -339.03207 0.012575918 -0.035229178 -0.0012848379 0.07424177 -339.03207 0 914400 -339.03207 -339.03207 -0.0088589661 -0.0036659042 -0.008684776 -0.014226218 -339.03207 0 914500 -339.03207 -339.03207 0.0021779645 0.0012254804 0.0013247278 0.0039836853 -339.03207 0 914596 -339.03207 -339.03207 1.4545992e-05 1.3815953e-05 2.242049e-05 7.4015349e-06 -339.03207 0 Loop time of 27.697 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.031889664 -339.03206824 -339.03206824 Force two-norm initial, final = 0.559463 4.51455e-08 Force max component initial, final = 0.405419 2.66278e-08 Final line search alpha, max atom move = 1 2.66278e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.98 | 25.98 | 25.98 | 0.0 | 93.80 Neigh | 0.059566 | 0.059566 | 0.059566 | 0.0 | 0.22 Comm | 0.43081 | 0.43081 | 0.43081 | 0.0 | 1.56 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.07 Other | | 1.208 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 914596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914596 -338.99267 -338.99267 49.210447 235.80735 -329.56921 241.3932 -338.99267 0 914600 -338.99297 -338.99297 108.08685 -96.922936 350.35333 70.830165 -338.99297 0 914700 -338.99323 -338.99323 -1.8511586 -1.7832727 -1.5313537 -2.2388494 -338.99323 0 914800 -338.99324 -338.99324 0.50607667 0.42327241 0.59739086 0.49756673 -338.99324 0 914900 -338.99324 -338.99324 -0.094261296 -0.11960839 -0.066625836 -0.09654966 -338.99324 0 915000 -338.99324 -338.99324 -0.0051878713 0.0016208992 0.0037137135 -0.020898227 -338.99324 0 915100 -338.99324 -338.99324 0.0073471712 0.0059526359 0.0043703258 0.011718552 -338.99324 0 915200 -338.99324 -338.99324 -0.0020725878 -2.3451134e-05 -0.0047145844 -0.001479728 -338.99324 0 915257 -338.99324 -338.99324 0.00056280922 0.0031375388 -0.00063959882 -0.00080951233 -338.99324 0 Loop time of 24.3789 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.992668169 -338.993235235 -338.993235235 Force two-norm initial, final = 0.566949 4.0222e-06 Force max component initial, final = 0.391281 3.72437e-06 Final line search alpha, max atom move = 1 3.72437e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.702 | 22.702 | 22.702 | 0.0 | 93.12 Neigh | 0.34994 | 0.34994 | 0.34994 | 0.0 | 1.44 Comm | 0.35371 | 0.35371 | 0.35371 | 0.0 | 1.45 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.01 Other | | 0.9715 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 915257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915257 -338.92371 -338.92371 85.794825 133.41023 -304.52334 428.49759 -338.92371 0 915300 -338.92509 -338.92509 -19.691818 -29.631868 -30.912665 1.4690774 -338.92509 0 915400 -338.92518 -338.92518 4.6186955 6.2430955 2.3438545 5.2691365 -338.92518 0 915500 -338.92518 -338.92518 -2.4468174 -3.5844655 -2.2937911 -1.4621956 -338.92518 0 915600 -338.92518 -338.92518 0.76246959 0.58095687 1.464844 0.24160793 -338.92518 0 915700 -338.92519 -338.92519 0.1024368 0.20092327 0.075349028 0.031038111 -338.92519 0 915800 -338.92519 -338.92519 0.076916917 0.2167647 0.058971646 -0.044985596 -338.92519 0 915900 -338.92519 -338.92519 0.071465494 0.091032998 -0.028617639 0.15198112 -338.92519 0 916000 -338.92519 -338.92519 0.010143491 0.039382332 -0.078843683 0.069891823 -338.92519 0 916100 -338.92519 -338.92519 0.00065978394 0.0030969221 0.004441194 -0.0055587642 -338.92519 0 916158 -338.92519 -338.92519 8.8908009e-05 0.00013495015 0.0006886215 -0.00055684762 -338.92519 0 Loop time of 33.9271 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923708553 -338.925185246 -338.925185246 Force two-norm initial, final = 0.662214 2.49632e-06 Force max component initial, final = 0.508759 8.17915e-07 Final line search alpha, max atom move = 1 8.17915e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.341 | 30.341 | 30.341 | 0.0 | 89.43 Neigh | 1.306 | 1.306 | 1.306 | 0.0 | 3.85 Comm | 0.54461 | 0.54461 | 0.54461 | 0.0 | 1.61 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.01 Other | | 1.732 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 916158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916158 -338.82735 -338.82735 121.3069 24.668964 -270.75789 610.00962 -338.82735 0 916200 -338.82998 -338.82998 33.298448 45.821143 26.422599 27.651601 -338.82998 0 916300 -338.83016 -338.83016 3.4108473 4.0355665 3.3624108 2.8345646 -338.83016 0 916400 -338.83016 -338.83016 -0.4593986 -0.12150782 -2.3308906 1.0742026 -338.83016 0 916500 -338.83016 -338.83016 0.91013246 1.1005941 0.80210901 0.82769428 -338.83016 0 916600 -338.83016 -338.83016 -0.067426653 -0.20553125 0.16309465 -0.15984336 -338.83016 0 916700 -338.83016 -338.83016 -0.093195071 -0.066331854 -0.065988918 -0.14726444 -338.83016 0 916793 -338.83016 -338.83016 -0.0078724803 -0.016600734 0.010686691 -0.017703399 -338.83016 0 Loop time of 23.9039 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.827354865 -338.830161714 -338.830161714 Force two-norm initial, final = 0.822377 3.18098e-05 Force max component initial, final = 0.724353 2.10174e-05 Final line search alpha, max atom move = 1 2.10174e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.82 | 21.82 | 21.82 | 0.0 | 91.28 Neigh | 0.80143 | 0.80143 | 0.80143 | 0.0 | 3.35 Comm | 0.31561 | 0.31561 | 0.31561 | 0.0 | 1.32 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.09 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.01 Other | | 0.9445 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 916793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916793 -338.70901 -338.70901 150.16584 -82.155438 -233.20562 765.85859 -338.70901 0 916800 -338.71217 -338.71217 19.168564 -270.47048 23.88336 304.09282 -338.71217 0 916900 -338.71323 -338.71323 -36.818849 -43.136279 -14.895049 -52.42522 -338.71323 0 917000 -338.71325 -338.71325 -2.2205342 -1.5004034 -4.9583958 -0.20280336 -338.71325 0 917100 -338.71325 -338.71325 -0.046638481 -0.18482882 0.046602554 -0.001689179 -338.71325 0 917200 -338.71325 -338.71325 -0.0016694226 0.0052672444 0.010076246 -0.020351759 -338.71325 0 917300 -338.71325 -338.71325 -0.0012712121 -0.00025944231 -0.0016180983 -0.0019360957 -338.71325 0 917400 -338.71325 -338.71325 -0.0003379521 -0.00056110783 -2.6068307e-05 -0.00042668017 -338.71325 0 917500 -338.71325 -338.71325 -2.4637735e-05 -3.0565604e-05 -3.2133903e-05 -1.1213699e-05 -338.71325 0 917600 -338.71325 -338.71325 1.2780955e-07 1.1689473e-07 1.0661921e-07 1.599147e-07 -338.71325 0 917700 -338.71325 -338.71325 -4.7533334e-09 1.6340029e-10 3.1430305e-09 -1.7566431e-08 -338.71325 0 917736 -338.71325 -338.71325 2.2839971e-09 -5.2909305e-10 1.8404409e-09 5.5406436e-09 -338.71325 0 Loop time of 35.3735 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709010409 -338.713251896 -338.713251896 Force two-norm initial, final = 0.993386 7.30369e-12 Force max component initial, final = 0.909568 6.57871e-12 Final line search alpha, max atom move = 1 6.57871e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.869 | 31.869 | 31.869 | 0.0 | 90.09 Neigh | 1.1574 | 1.1574 | 1.1574 | 0.0 | 3.27 Comm | 0.74436 | 0.74436 | 0.74436 | 0.0 | 2.10 Output | 0.020954 | 0.020954 | 0.020954 | 0.0 | 0.06 Modify | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.01 Other | | 1.579 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 917736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917736 -338.5759 -338.5759 171.42669 -173.8377 -194.18143 882.29921 -338.5759 0 917800 -338.58114 -338.58114 -14.896489 -9.9402857 -68.60455 33.855369 -338.58114 0 917900 -338.58131 -338.58131 3.2658158 9.1551062 8.1406929 -7.4983518 -338.58131 0 918000 -338.58131 -338.58131 1.5759926 0.65757079 4.3683807 -0.29797364 -338.58131 0 918100 -338.58131 -338.58131 0.4774868 0.29763544 -0.12957667 1.2644016 -338.58131 0 918200 -338.58131 -338.58131 -0.055060221 -0.18587244 -0.0040054126 0.024697185 -338.58131 0 918300 -338.58131 -338.58131 -0.00055003068 0.012554646 0.040538506 -0.054743244 -338.58131 0 918400 -338.58131 -338.58131 0.016170964 0.016553414 0.011414063 0.020545414 -338.58131 0 918500 -338.58131 -338.58131 4.8445912e-05 0.00042662958 0.00073824218 -0.001019534 -338.58131 0 918600 -338.58131 -338.58131 6.1327244e-07 1.0025999e-05 -5.9350999e-06 -2.2510822e-06 -338.58131 0 918700 -338.58131 -338.58131 9.9176889e-09 2.3817935e-08 -1.2791034e-08 1.8726166e-08 -338.58131 0 918713 -338.58131 -338.58131 -2.9578985e-09 -3.6592038e-09 -2.6753773e-09 -2.5391144e-09 -338.58131 0 Loop time of 36.8829 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.575902068 -338.581313351 -338.581313351 Force two-norm initial, final = 1.13559 8.55557e-12 Force max component initial, final = 1.04808 4.34874e-12 Final line search alpha, max atom move = 1 4.34874e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.937 | 32.937 | 32.937 | 0.0 | 89.30 Neigh | 1.5204 | 1.5204 | 1.5204 | 0.0 | 4.12 Comm | 0.80914 | 0.80914 | 0.80914 | 0.0 | 2.19 Output | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.06 Modify | 0.043286 | 0.043286 | 0.043286 | 0.0 | 0.12 Other | | 1.552 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918713 -338.4357 -338.4357 182.06522 -244.94911 -157.79057 948.93534 -338.4357 0 918800 -338.44167 -338.44167 22.344198 30.486749 23.661162 12.884682 -338.44167 0 918900 -338.44174 -338.44174 -4.8374384 -13.541187 -8.882426 7.9112983 -338.44174 0 919000 -338.44175 -338.44175 1.6673996 0.21111932 5.6814779 -0.89039852 -338.44175 0 919100 -338.44175 -338.44175 0.022587317 0.13480201 0.31375295 -0.38079301 -338.44175 0 919200 -338.44175 -338.44175 0.34005812 0.15721982 0.26590455 0.59704999 -338.44175 0 919300 -338.44175 -338.44175 0.0029946154 0.051044595 0.0053544095 -0.047415158 -338.44175 0 919400 -338.44175 -338.44175 -0.10881687 -0.035759256 -0.084787488 -0.20590387 -338.44175 0 919500 -338.44175 -338.44175 0.0015617045 0.0075268604 0.0019966581 -0.004838405 -338.44175 0 919600 -338.44175 -338.44175 -0.0012829852 -0.00044869053 -0.0013317743 -0.0020684908 -338.44175 0 919693 -338.44175 -338.44175 0.0001863248 0.00012166924 0.0002010414 0.00023626375 -338.44175 0 Loop time of 37.6209 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.435695491 -338.441748081 -338.441748081 Force two-norm initial, final = 1.22454 5.19021e-07 Force max component initial, final = 1.12753 2.80659e-07 Final line search alpha, max atom move = 1 2.80659e-07 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.269 | 33.269 | 33.269 | 0.0 | 88.43 Neigh | 1.8244 | 1.8244 | 1.8244 | 0.0 | 4.85 Comm | 0.78908 | 0.78908 | 0.78908 | 0.0 | 2.10 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.06 Other | | 1.715 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919693 -338.29547 -338.29547 185.51216 -289.34215 -124.21324 970.09188 -338.29547 0 919700 -338.29959 -338.29959 -87.296675 -284.91045 -82.198414 105.21884 -338.29959 0 919800 -338.30156 -338.30156 43.89123 76.167593 42.854757 12.651339 -338.30156 0 919900 -338.30159 -338.30159 0.26619142 2.724874 1.0945052 -3.020805 -338.30159 0 920000 -338.30159 -338.30159 -2.8787871 -5.1464776 -3.6628625 0.17297893 -338.30159 0 920100 -338.30159 -338.30159 -0.41423496 -0.45243561 -0.38324674 -0.40702253 -338.30159 0 920200 -338.30159 -338.30159 -0.031656939 0.032753063 0.066011015 -0.19373489 -338.30159 0 920300 -338.30159 -338.30159 -0.00054264486 -0.017127386 -0.058656369 0.074155821 -338.30159 0 920400 -338.30159 -338.30159 -0.00085967577 0.0020622751 0.0044523 -0.0090936024 -338.30159 0 920424 -338.30159 -338.30159 -0.00014373922 -0.00024285804 6.0473808e-05 -0.00024883342 -338.30159 0 Loop time of 27.623 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.295467273 -338.301589493 -338.301589493 Force two-norm initial, final = 1.25704 2.99959e-06 Force max component initial, final = 1.15299 5.42497e-07 Final line search alpha, max atom move = 1 5.42497e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.644 | 24.644 | 24.644 | 0.0 | 89.21 Neigh | 1.0851 | 1.0851 | 1.0851 | 0.0 | 3.93 Comm | 0.6961 | 0.6961 | 0.6961 | 0.0 | 2.52 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 1.196 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 920424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920424 -338.16129 -338.16129 180.12833 -311.01864 -95.551872 946.95551 -338.16129 0 920500 -338.16683 -338.16683 10.297214 43.314242 -27.153037 14.730436 -338.16683 0 920600 -338.16695 -338.16695 -0.68071286 -0.91507128 -0.40763225 -0.71943506 -338.16695 0 920700 -338.16696 -338.16696 0.10834441 -0.18801904 0.022033187 0.49101909 -338.16696 0 920800 -338.16696 -338.16696 -0.0067503417 -0.14503996 -0.07236609 0.19715502 -338.16696 0 920900 -338.16696 -338.16696 -0.068609478 -0.10421252 -0.057290279 -0.044325633 -338.16696 0 921000 -338.16696 -338.16696 -0.00037622965 0.0066942889 0.0061578151 -0.013980793 -338.16696 0 921100 -338.16696 -338.16696 0.0020534402 0.0024719772 0.001020405 0.0026679383 -338.16696 0 921200 -338.16696 -338.16696 1.4508874e-07 2.4431073e-06 3.3443276e-06 -5.3521687e-06 -338.16696 0 921300 -338.16696 -338.16696 8.1310658e-08 4.3560711e-08 1.4146659e-07 5.8904679e-08 -338.16696 0 921366 -338.16696 -338.16696 -2.0625576e-09 4.0724442e-09 -9.6961136e-09 -5.6400328e-10 -338.16696 0 Loop time of 35.0224 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.161294553 -338.166955879 -338.166955879 Force two-norm initial, final = 1.23296 1.63838e-11 Force max component initial, final = 1.12582 1.15304e-11 Final line search alpha, max atom move = 1 1.15304e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.898 | 31.898 | 31.898 | 0.0 | 91.08 Neigh | 0.8659 | 0.8659 | 0.8659 | 0.0 | 2.47 Comm | 0.74189 | 0.74189 | 0.74189 | 0.0 | 2.12 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 0.01 Other | | 1.513 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921366 -338.1487 -338.1487 22.858098 -3.7932848 -52.530645 124.89822 -338.1487 0 921400 -338.14879 -338.14879 1.2356083 0.16574192 4.2811877 -0.74010484 -338.14879 0 921500 -338.1488 -338.1488 -0.79572886 -1.3717444 -0.47189345 -0.54354875 -338.1488 0 921600 -338.1488 -338.1488 0.016290271 0.25638083 0.02266028 -0.2301703 -338.1488 0 921700 -338.1488 -338.1488 -0.16528466 -0.19706438 -0.088596286 -0.21019332 -338.1488 0 921800 -338.1488 -338.1488 0.038789001 0.086514707 -0.07370133 0.10355363 -338.1488 0 921900 -338.1488 -338.1488 0.00066838839 0.0056986044 0.0055783094 -0.0092717486 -338.1488 0 921978 -338.1488 -338.1488 0.010710786 0.0018581096 0.016245987 0.01402826 -338.1488 0 Loop time of 22.3754 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.14869885 -338.148799577 -338.148799577 Force two-norm initial, final = 0.166571 2.59779e-05 Force max component initial, final = 0.148534 1.93217e-05 Final line search alpha, max atom move = 1 1.93217e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 93.23 Neigh | 0.24234 | 0.24234 | 0.24234 | 0.0 | 1.08 Comm | 0.45659 | 0.45659 | 0.45659 | 0.0 | 2.04 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.01 Other | | 0.8148 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921978 -338.01838 -338.01838 168.18463 -310.2253 -79.334061 894.11325 -338.01838 0 922000 -338.02273 -338.02273 -3.6862587 -60.231829 22.088723 27.08433 -338.02273 0 922100 -338.02326 -338.02326 0.14463351 -4.4679817 -1.0266844 5.9285667 -338.02326 0 922200 -338.02329 -338.02329 -1.445348 -5.053034 -1.9850763 2.7020664 -338.02329 0 922300 -338.0233 -338.0233 1.1470174 0.69489914 1.1323527 1.6138004 -338.0233 0 922400 -338.0233 -338.0233 0.92245662 1.3166083 0.94786637 0.50289519 -338.0233 0 922500 -338.0233 -338.0233 0.3263544 0.18737652 0.28314959 0.50853708 -338.0233 0 922600 -338.0233 -338.0233 -0.022990956 -0.030767255 -0.021483546 -0.016722068 -338.0233 0 922685 -338.0233 -338.0233 -0.00022539552 0.00039090056 0.00027106889 -0.001338156 -338.0233 0 Loop time of 27.0159 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.018381151 -338.023299082 -338.023299082 Force two-norm initial, final = 1.16873 2.87696e-06 Force max component initial, final = 1.06336 1.59118e-06 Final line search alpha, max atom move = 1 1.59118e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.96 | 23.96 | 23.96 | 0.0 | 88.69 Neigh | 1.4311 | 1.4311 | 1.4311 | 0.0 | 5.30 Comm | 0.46894 | 0.46894 | 0.46894 | 0.0 | 1.74 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.01 Other | | 1.153 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 922685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922685 -337.90857 -337.90857 149.66397 -289.59232 -60.032695 798.61693 -337.90857 0 922700 -337.91186 -337.91186 -37.13079 48.416664 -128.76852 -31.040511 -337.91186 0 922800 -337.9124 -337.9124 -3.8948381 -6.1110376 -1.8387929 -3.7346838 -337.9124 0 922900 -337.91241 -337.91241 2.6622149 1.5109744 3.1947731 3.2808974 -337.91241 0 923000 -337.91241 -337.91241 0.78078654 1.1520445 2.5425597 -1.3522446 -337.91241 0 923100 -337.91241 -337.91241 -0.23642205 -0.058205124 -0.063627748 -0.58743329 -337.91241 0 923200 -337.91241 -337.91241 -0.20329206 -0.27532753 -0.039131161 -0.29541749 -337.91241 0 923300 -337.91241 -337.91241 -0.0097444679 -0.088737177 -0.010844238 0.070348011 -337.91241 0 923400 -337.91241 -337.91241 0.078152599 0.15027267 0.11528218 -0.031097056 -337.91241 0 923500 -337.91241 -337.91241 -0.0093211273 -0.062954976 -0.020404478 0.055396072 -337.91241 0 923600 -337.91241 -337.91241 -0.012800995 0.010480862 -0.0083317126 -0.040552136 -337.91241 0 923700 -337.91241 -337.91241 -0.0068235544 -0.012708979 -0.02175378 0.013992096 -337.91241 0 923800 -337.91241 -337.91241 -0.0018879615 -0.0015695694 0.00027491479 -0.00436923 -337.91241 0 923900 -337.91241 -337.91241 0.00027773152 0.0010069283 0.00057030976 -0.00074404347 -337.91241 0 924000 -337.91241 -337.91241 4.0787153e-06 6.4799323e-06 8.094968e-06 -2.3387544e-06 -337.91241 0 924001 -337.91241 -337.91241 -3.6801748e-07 -5.7602359e-07 -1.1701279e-05 1.117325e-05 -337.91241 0 Loop time of 48.8607 on 1 procs for 1316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.908570986 -337.912413919 -337.912413919 Force two-norm initial, final = 1.04733 2.33723e-08 Force max component initial, final = 0.950053 1.39228e-08 Final line search alpha, max atom move = 1 1.39228e-08 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.642 | 44.642 | 44.642 | 0.0 | 91.37 Neigh | 1.1268 | 1.1268 | 1.1268 | 0.0 | 2.31 Comm | 0.75921 | 0.75921 | 0.75921 | 0.0 | 1.55 Output | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.00 Modify | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Other | | 2.308 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 924001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924001 -337.81611 -337.81611 126.14648 -254.51402 -43.817738 676.7712 -337.81611 0 924100 -337.81882 -337.81882 3.2531532 -0.74189208 2.5933747 7.907977 -337.81882 0 924200 -337.81884 -337.81884 1.868767 1.824021 1.4681233 2.3141567 -337.81884 0 924300 -337.81885 -337.81885 3.2270309 2.2825669 2.9331601 4.4653656 -337.81885 0 924400 -337.81885 -337.81885 -0.20285557 -0.069150568 -0.28852325 -0.2508929 -337.81885 0 924500 -337.81885 -337.81885 -0.098837335 -0.059329222 -0.12691647 -0.11026631 -337.81885 0 924600 -337.81885 -337.81885 0.078471605 0.04984966 0.11484165 0.070723505 -337.81885 0 924700 -337.81885 -337.81885 -0.00026904632 0.00033292197 -0.0055205526 0.0043804916 -337.81885 0 924800 -337.81885 -337.81885 3.4012542e-05 0.00050164923 0.00064960974 -0.0010492213 -337.81885 0 924900 -337.81885 -337.81885 5.0154381e-08 -3.8214023e-08 -7.2343939e-07 9.1211656e-07 -337.81885 0 924956 -337.81885 -337.81885 -1.909424e-07 -2.0433156e-07 -1.8312549e-07 -1.8537016e-07 -337.81885 0 Loop time of 35.8594 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.816112444 -337.818846056 -337.818846056 Force two-norm initial, final = 0.890554 3.98093e-10 Force max component initial, final = 0.80531 2.43236e-10 Final line search alpha, max atom move = 1 2.43236e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.491 | 32.491 | 32.491 | 0.0 | 90.61 Neigh | 1.3282 | 1.3282 | 1.3282 | 0.0 | 3.70 Comm | 0.43468 | 0.43468 | 0.43468 | 0.0 | 1.21 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.06 Other | | 1.583 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76418 ave 76418 max 76418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76418 Ave neighs/atom = 658.776 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 : 924956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924956 -337.7428 -337.7428 100.39688 -207.5991 -30.84028 539.63002 -337.7428 0 925000 -337.74446 -337.74446 13.317433 43.731849 -8.2790971 4.4995489 -337.74446 0 925100 -337.74453 -337.74453 0.23330616 0.10434134 0.066088315 0.52948884 -337.74453 0 925200 -337.74453 -337.74453 0.21763133 -0.28782648 0.044824659 0.89589582 -337.74453 0 925300 -337.74453 -337.74453 -0.089871705 0.24950957 -0.13478579 -0.3843389 -337.74453 0 925400 -337.74453 -337.74453 0.33080278 0.44397932 0.2032159 0.34521312 -337.74453 0 925500 -337.74453 -337.74453 -0.15486767 -0.12345448 -0.14488285 -0.19626567 -337.74453 0 925600 -337.74453 -337.74453 0.02143825 0.013801728 0.013807996 0.036705025 -337.74453 0 925700 -337.74453 -337.74453 -0.0021937831 -0.0018750969 -0.0031716306 -0.0015346218 -337.74453 0 925731 -337.74453 -337.74453 -0.00028304869 0.0002983741 -0.003707498 0.0025599779 -337.74453 0 Loop time of 29.009 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.742799636 -337.74452574 -337.74452574 Force two-norm initial, final = 0.711637 8.97137e-06 Force max component initial, final = 0.642265 4.41322e-06 Final line search alpha, max atom move = 1 4.41322e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 90.28 Neigh | 0.91861 | 0.91861 | 0.91861 | 0.0 | 3.17 Comm | 0.46531 | 0.46531 | 0.46531 | 0.0 | 1.60 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.06 Other | | 1.417 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 925731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925731 -337.68987 -337.68987 72.709434 -153.11945 -20.001353 391.2491 -337.68987 0 925800 -337.69075 -337.69075 -18.49479 -3.8303019 -35.029029 -16.625039 -337.69075 0 925900 -337.69077 -337.69077 -0.72276281 -1.4243412 -0.71085509 -0.03309212 -337.69077 0 926000 -337.69077 -337.69077 -0.41011657 -1.4663961 0.85597595 -0.61992957 -337.69077 0 926100 -337.69077 -337.69077 -0.2609671 -0.81678381 -0.38680809 0.42069062 -337.69077 0 926200 -337.69077 -337.69077 -0.035016901 -0.028962937 -0.060035432 -0.016052334 -337.69077 0 926300 -337.69077 -337.69077 0.035969317 0.030368732 0.026863673 0.050675546 -337.69077 0 926400 -337.69077 -337.69077 -0.0088354599 -0.018981712 -0.0084825292 0.00095786192 -337.69077 0 926500 -337.69077 -337.69077 -0.00055838202 0.0027960406 -0.0030230367 -0.0014481499 -337.69077 0 926600 -337.69077 -337.69077 -0.00019022474 -0.00017812648 -0.00029879081 -9.3756936e-05 -337.69077 0 926700 -337.69077 -337.69077 2.4709198e-05 3.9262885e-05 4.1170332e-05 -6.3056239e-06 -337.69077 0 926800 -337.69077 -337.69077 -6.2596602e-08 1.1832294e-05 -3.6547674e-06 -8.3653162e-06 -337.69077 0 926900 -337.69077 -337.69077 9.1984642e-09 -1.4782818e-08 1.4733511e-08 2.7644699e-08 -337.69077 0 927000 -337.69077 -337.69077 1.9537271e-09 2.4988681e-09 4.1016157e-09 -7.3930243e-10 -337.69077 0 927080 -337.69077 -337.69077 3.0965354e-09 -6.9657402e-10 4.9110018e-09 5.0751783e-09 -337.69077 0 Loop time of 49.4621 on 1 procs for 1349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.689867898 -337.690774648 -337.690774648 Force two-norm initial, final = 0.516884 8.63729e-12 Force max component initial, final = 0.465747 6.04122e-12 Final line search alpha, max atom move = 1 6.04122e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.896 | 45.896 | 45.896 | 0.0 | 92.79 Neigh | 0.39246 | 0.39246 | 0.39246 | 0.0 | 0.79 Comm | 0.87831 | 0.87831 | 0.87831 | 0.0 | 1.78 Output | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.04 Modify | 0.023753 | 0.023753 | 0.023753 | 0.0 | 0.05 Other | | 2.25 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 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 : 927080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927080 -337.65812 -337.65812 42.754878 -94.75133 -11.004386 234.02035 -337.65812 0 927100 -337.65842 -337.65842 0.098921798 -1.8221877 -3.1256659 5.244619 -337.65842 0 927200 -337.65846 -337.65846 1.9946377 0.45464055 3.2034423 2.3258303 -337.65846 0 927300 -337.65846 -337.65846 -0.092215704 -0.91190699 0.18810856 0.44715132 -337.65846 0 927400 -337.65846 -337.65846 0.50504748 0.37890828 1.2541197 -0.11788552 -337.65846 0 927500 -337.65846 -337.65846 -0.020625423 -0.018139673 -0.017550879 -0.026185716 -337.65846 0 927600 -337.65846 -337.65846 0.016857337 0.0073748487 0.019392913 0.02380425 -337.65846 0 927700 -337.65846 -337.65846 -0.0015082285 -0.0015967888 -0.0030216455 9.3748964e-05 -337.65846 0 927800 -337.65846 -337.65846 0.0020324505 0.0021571842 0.0019465952 0.001993572 -337.65846 0 927900 -337.65846 -337.65846 1.335244e-07 8.5749716e-08 6.0085592e-07 -2.8603243e-07 -337.65846 0 927965 -337.65846 -337.65846 -4.2996071e-09 -3.0309303e-09 -7.3316768e-10 -9.1347233e-09 -337.65846 0 Loop time of 32.6258 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.658122185 -337.658456312 -337.658456312 Force two-norm initial, final = 0.31072 1.44143e-11 Force max component initial, final = 0.278618 1.08752e-11 Final line search alpha, max atom move = 1 1.08752e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.247 | 30.247 | 30.247 | 0.0 | 92.71 Neigh | 0.39505 | 0.39505 | 0.39505 | 0.0 | 1.21 Comm | 0.59893 | 0.59893 | 0.59893 | 0.0 | 1.84 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.01 Other | | 1.382 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 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 : 927965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927965 -337.64799 -337.64799 14.383648 -30.033301 -2.1413761 75.325622 -337.64799 0 928000 -337.64803 -337.64803 -0.4709875 -0.52633852 -0.86230177 -0.024322205 -337.64803 0 928100 -337.64803 -337.64803 0.24495923 1.8149386 0.48957953 -1.5696405 -337.64803 0 928200 -337.64803 -337.64803 -0.5918106 -2.0221959 0.33083212 -0.084068012 -337.64803 0 928300 -337.64803 -337.64803 -0.18327009 -0.44583572 0.18649082 -0.29046536 -337.64803 0 928400 -337.64803 -337.64803 0.12584827 0.18125292 0.17073674 0.025555137 -337.64803 0 928500 -337.64803 -337.64803 0.039408422 0.004211096 0.031903534 0.082110634 -337.64803 0 928600 -337.64803 -337.64803 -0.0095148876 0.0019105871 0.007242753 -0.037698003 -337.64803 0 928700 -337.64803 -337.64803 0.026581451 0.011862084 0.047010407 0.020871863 -337.64803 0 928800 -337.64803 -337.64803 0.00026440866 0.00094203035 4.8897804e-06 -0.00015369415 -337.64803 0 928900 -337.64803 -337.64803 -9.17712e-06 -2.7163182e-05 -4.2865063e-06 3.918328e-06 -337.64803 0 929000 -337.64803 -337.64803 -1.3151592e-07 2.3911802e-08 -4.7263097e-08 -3.7119648e-07 -337.64803 0 929100 -337.64803 -337.64803 -8.1832147e-10 -1.4792708e-08 -1.5625245e-09 1.3900269e-08 -337.64803 0 929113 -337.64803 -337.64803 -3.6959414e-09 -5.3691368e-09 -5.0645915e-09 -6.5409575e-10 -337.64803 0 Loop time of 41.8042 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.647987497 -337.648032386 -337.648032386 Force two-norm initial, final = 0.100681 9.60927e-12 Force max component initial, final = 0.0896876 6.39314e-12 Final line search alpha, max atom move = 1 6.39314e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.853 | 38.853 | 38.853 | 0.0 | 92.94 Neigh | 0.14113 | 0.14113 | 0.14113 | 0.0 | 0.34 Comm | 0.93673 | 0.93673 | 0.93673 | 0.0 | 2.24 Output | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.00 Modify | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.06 Other | | 1.85 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929113 -337.65963 -337.65963 -15.683301 31.122036 5.6420199 -83.813958 -337.65963 0 929200 -337.65968 -337.65968 -4.2912086 -4.8975273 -3.7557345 -4.220364 -337.65968 0 929300 -337.65968 -337.65968 0.056515148 0.51752883 0.79314309 -1.1411265 -337.65968 0 929400 -337.65968 -337.65968 -1.1168259 -1.3789618 -0.6544067 -1.3171093 -337.65968 0 929500 -337.65968 -337.65968 -0.10019865 -0.21828461 -0.11046557 0.028154239 -337.65968 0 929600 -337.65968 -337.65968 0.010766508 0.062180139 0.0074187678 -0.037299384 -337.65968 0 929700 -337.65968 -337.65968 0.0038126843 0.070157826 0.12927591 -0.18799568 -337.65968 0 929800 -337.65968 -337.65968 0.036339293 0.057954075 0.033501909 0.017561895 -337.65968 0 929900 -337.65968 -337.65968 -0.037371932 -0.090122607 0.0054538495 -0.027447038 -337.65968 0 930000 -337.65968 -337.65968 -0.00082971967 0.00089279262 -0.0027407767 -0.00064117491 -337.65968 0 930016 -337.65968 -337.65968 -0.00010073494 -6.0546161e-05 2.3586418e-05 -0.00026524509 -337.65968 0 Loop time of 33.3236 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.659625622 -337.659678831 -337.659678831 Force two-norm initial, final = 0.110991 4.03338e-07 Force max component initial, final = 0.0997971 3.1583e-07 Final line search alpha, max atom move = 1 3.1583e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.889 | 30.889 | 30.889 | 0.0 | 92.69 Neigh | 0.39483 | 0.39483 | 0.39483 | 0.0 | 1.18 Comm | 0.56065 | 0.56065 | 0.56065 | 0.0 | 1.68 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0022738 | 0.0022738 | 0.0022738 | 0.0 | 0.01 Other | | 1.476 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 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 : 930016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930016 -337.69286 -337.69286 -44.027055 93.931006 12.545378 -238.55755 -337.69286 0 930100 -337.69321 -337.69321 -1.3681779 0.33094185 0.53908339 -4.9745588 -337.69321 0 930200 -337.69321 -337.69321 -1.0953879 -0.86524426 -1.371456 -1.0494636 -337.69321 0 930300 -337.69321 -337.69321 0.67255582 1.6104512 1.6382521 -1.2310358 -337.69321 0 930400 -337.69321 -337.69321 0.14217283 0.32013562 0.093224474 0.013158402 -337.69321 0 930481 -337.69321 -337.69321 0.0004560016 0.035032495 0.024787416 -0.058451905 -337.69321 0 Loop time of 17.5409 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 = -337.692861508 -337.693214135 -337.693214135 Force two-norm initial, final = 0.315609 0.00010658 Force max component initial, final = 0.284041 6.95988e-05 Final line search alpha, max atom move = 1 6.95988e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 90.38 Neigh | 0.58562 | 0.58562 | 0.58562 | 0.0 | 3.34 Comm | 0.39968 | 0.39968 | 0.39968 | 0.0 | 2.28 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.10 Other | | 0.6836 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930481 -337.74723 -337.74723 -71.842214 151.59455 20.431062 -387.55225 -337.74723 0 930500 -337.748 -337.748 -42.321736 -64.196086 -49.940008 -12.829113 -337.748 0 930600 -337.74815 -337.74815 1.2631367 -7.3473748 2.0900922 9.0466928 -337.74815 0 930700 -337.74815 -337.74815 0.57146869 0.62473913 0.17316174 0.91650521 -337.74815 0 930800 -337.74815 -337.74815 0.38391833 0.75342828 0.26944928 0.12887744 -337.74815 0 930900 -337.74815 -337.74815 -0.20239251 -0.096086621 -0.40688804 -0.10420287 -337.74815 0 931000 -337.74815 -337.74815 -0.17774312 0.061505012 -0.14586795 -0.44886642 -337.74815 0 931100 -337.74815 -337.74815 -0.1117487 -0.087399774 0.046060928 -0.29390724 -337.74815 0 931200 -337.74815 -337.74815 -0.041195535 0.0024881047 -0.072391404 -0.053683305 -337.74815 0 931300 -337.74815 -337.74815 -0.0040090048 -0.0099186329 0.0017205056 -0.003828887 -337.74815 0 931400 -337.74815 -337.74815 8.8033034e-05 0.00025393994 0.0016026328 -0.0015924737 -337.74815 0 931424 -337.74815 -337.74815 -0.0016331856 0.0024784217 -0.0036534109 -0.0037245674 -337.74815 0 Loop time of 35.0706 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.747231109 -337.748154437 -337.748154437 Force two-norm initial, final = 0.51198 7.08984e-06 Force max component initial, final = 0.461406 4.43458e-06 Final line search alpha, max atom move = 1 4.43458e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.271 | 32.271 | 32.271 | 0.0 | 92.02 Neigh | 0.54068 | 0.54068 | 0.54068 | 0.0 | 1.54 Comm | 0.80328 | 0.80328 | 0.80328 | 0.0 | 2.29 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 0.01 Other | | 1.453 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 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 : 931424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931424 -337.82189 -337.82189 -97.050962 202.81397 31.28935 -525.25621 -337.82189 0 931500 -337.82355 -337.82355 -1.4584486 19.380001 -20.861481 -2.8938649 -337.82355 0 931600 -337.82361 -337.82361 -1.7391974 -2.4040308 -1.9845581 -0.82900315 -337.82361 0 931700 -337.82361 -337.82361 1.7039717 2.6007668 4.5542029 -2.0430547 -337.82361 0 931800 -337.82361 -337.82361 -0.68700677 -0.031698523 -0.73061876 -1.298703 -337.82361 0 931900 -337.82361 -337.82361 -0.0003867995 0.0042066595 -0.011844444 0.0064773858 -337.82361 0 931919 -337.82361 -337.82361 0.031072164 -0.017024003 0.076893368 0.033347126 -337.82361 0 Loop time of 19.1919 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.821890583 -337.823611599 -337.823611599 Force two-norm initial, final = 0.693014 0.000102029 Force max component initial, final = 0.625266 9.1522e-05 Final line search alpha, max atom move = 1 9.1522e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 89.61 Neigh | 0.91966 | 0.91966 | 0.91966 | 0.0 | 4.79 Comm | 0.33969 | 0.33969 | 0.33969 | 0.0 | 1.77 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.7335 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 93 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931919 -337.91557 -337.91557 -119.93731 245.35884 44.062278 -649.23304 -337.91557 0 932000 -337.91819 -337.91819 -3.6357233 -8.4826657 -15.335762 12.911258 -337.91819 0 932100 -337.91825 -337.91825 -2.8488911 -2.7017927 -0.086538697 -5.7583418 -337.91825 0 932200 -337.91825 -337.91825 -0.24702997 0.69103587 -0.36107696 -1.0710488 -337.91825 0 932300 -337.91825 -337.91825 0.028932571 0.17336852 0.046296875 -0.13286768 -337.91825 0 932400 -337.91825 -337.91825 -0.0055234422 0.013233609 0.012531364 -0.0423353 -337.91825 0 932500 -337.91825 -337.91825 -0.0059932108 -0.016980705 -0.010511075 0.0095121478 -337.91825 0 932600 -337.91825 -337.91825 0.00091768963 0.0016372313 0.0010677179 4.8119689e-05 -337.91825 0 932700 -337.91825 -337.91825 -3.7583952e-07 -5.9989671e-06 -8.5277357e-06 1.3399184e-05 -337.91825 0 932788 -337.91825 -337.91825 -1.6045121e-08 5.7880009e-09 -6.8768472e-08 1.4845108e-08 -337.91825 0 Loop time of 32.4817 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.915566631 -337.918249996 -337.918249996 Force two-norm initial, final = 0.854873 8.61366e-11 Force max component initial, final = 0.772707 8.18338e-11 Final line search alpha, max atom move = 1 8.18338e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.87 | 29.87 | 29.87 | 0.0 | 91.96 Neigh | 0.70251 | 0.70251 | 0.70251 | 0.0 | 2.16 Comm | 0.53573 | 0.53573 | 0.53573 | 0.0 | 1.65 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.01 Other | | 1.37 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932788 -338.02638 -338.02638 -141.26783 274.8663 58.963771 -757.63357 -338.02638 0 932800 -338.02921 -338.02921 -72.932181 -132.15186 5.5124772 -92.157161 -338.02921 0 932900 -338.03007 -338.03007 1.961829 4.8396056 -4.609964 5.6558454 -338.03007 0 933000 -338.0301 -338.0301 1.0178651 -0.36573877 0.45770781 2.9616261 -338.0301 0 933100 -338.0301 -338.0301 -1.2443422 -1.5592157 -0.34277616 -1.8310347 -338.0301 0 933200 -338.0301 -338.0301 -0.31243074 -0.71429953 1.2001604 -1.4231531 -338.0301 0 933300 -338.0301 -338.0301 0.40657278 0.47775231 0.29392348 0.44804256 -338.0301 0 933400 -338.0301 -338.0301 -0.019466871 -0.027478326 0.026318699 -0.057240987 -338.0301 0 933500 -338.0301 -338.0301 -0.0017050639 -0.0017923865 -0.0016449357 -0.0016778696 -338.0301 0 933600 -338.0301 -338.0301 2.2229446e-05 1.9868785e-05 2.3889487e-05 2.2930067e-05 -338.0301 0 933686 -338.0301 -338.0301 2.5825409e-08 4.1145733e-08 -1.9789957e-08 5.6120451e-08 -338.0301 0 Loop time of 33.7563 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.02637809 -338.030104321 -338.030104321 Force two-norm initial, final = 0.993642 9.67799e-11 Force max component initial, final = 0.901521 6.67882e-11 Final line search alpha, max atom move = 1 6.67882e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.034 | 31.034 | 31.034 | 0.0 | 91.94 Neigh | 0.82993 | 0.82993 | 0.82993 | 0.0 | 2.46 Comm | 0.47509 | 0.47509 | 0.47509 | 0.0 | 1.41 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.07 Other | | 1.394 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 933686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933686 -338.15171 -338.15171 -158.09822 290.81539 76.760896 -841.87096 -338.15171 0 933700 -338.15534 -338.15534 83.994623 132.36071 7.4529306 112.17022 -338.15534 0 933800 -338.15633 -338.15633 -5.7439196 -1.645491 -31.812451 16.226183 -338.15633 0 933900 -338.15643 -338.15643 2.026058 0.72400241 -6.0815188 11.43569 -338.15643 0 934000 -338.15644 -338.15644 0.41011787 0.77379636 0.52615136 -0.069594114 -338.15644 0 934100 -338.15644 -338.15644 0.0022794115 -0.4313132 -0.42007046 0.8582219 -338.15644 0 934200 -338.15644 -338.15644 -0.2041906 -0.50668702 -0.0030754011 -0.10280939 -338.15644 0 934300 -338.15644 -338.15644 -0.10800853 -0.011174211 -0.10854896 -0.20430243 -338.15644 0 934400 -338.15644 -338.15644 -0.0011540093 -0.0097339726 0.0067349731 -0.00046302856 -338.15644 0 934500 -338.15644 -338.15644 1.2674103e-05 7.8541906e-05 -5.7625024e-05 1.7105426e-05 -338.15644 0 934600 -338.15644 -338.15644 -1.0076332e-06 -5.2059151e-07 -1.5171859e-06 -9.8512229e-07 -338.15644 0 934669 -338.15644 -338.15644 -3.303871e-09 4.0448985e-09 -1.027812e-08 -3.6783921e-09 -338.15644 0 Loop time of 37.5513 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.151713416 -338.156435965 -338.156435965 Force two-norm initial, final = 1.09979 1.8548e-11 Force max component initial, final = 1.0015 1.22242e-11 Final line search alpha, max atom move = 1 1.22242e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.651 | 33.651 | 33.651 | 0.0 | 89.61 Neigh | 1.497 | 1.497 | 1.497 | 0.0 | 3.99 Comm | 0.72493 | 0.72493 | 0.72493 | 0.0 | 1.93 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.043342 | 0.043342 | 0.043342 | 0.0 | 0.12 Other | | 1.635 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934669 -338.28796 -338.28796 -171.18708 287.61577 99.327256 -900.50426 -338.28796 0 934700 -338.29281 -338.29281 29.075037 38.967702 -19.558755 67.816164 -338.29281 0 934800 -338.29347 -338.29347 -2.1989768 -28.614787 -24.251493 46.269351 -338.29347 0 934900 -338.2935 -338.2935 0.04237518 0.98295564 1.803229 -2.6590591 -338.2935 0 935000 -338.2935 -338.2935 -0.27311489 -2.9345148 0.67960416 1.435566 -338.2935 0 935100 -338.2935 -338.2935 -0.23225956 -0.4559502 -0.15820062 -0.082627879 -338.2935 0 935200 -338.2935 -338.2935 -0.062873061 0.054575378 -0.0069184139 -0.23627615 -338.2935 0 935300 -338.2935 -338.2935 0.0014719866 0.012360828 0.0010166356 -0.0089615042 -338.2935 0 935400 -338.2935 -338.2935 -0.0070631352 -0.0068625353 -0.0074749753 -0.006851895 -338.2935 0 935500 -338.2935 -338.2935 -3.566396e-06 -4.9815045e-06 -1.9920803e-06 -3.7256033e-06 -338.2935 0 935522 -338.2935 -338.2935 -2.3334505e-06 -4.3208036e-06 -5.7701538e-07 -2.1025326e-06 -338.2935 0 Loop time of 32.5827 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.28796273 -338.293501679 -338.293501679 Force two-norm initial, final = 1.16994 5.7727e-09 Force max component initial, final = 1.07094 5.13577e-09 Final line search alpha, max atom move = 1 5.13577e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.977 | 28.977 | 28.977 | 0.0 | 88.93 Neigh | 1.2596 | 1.2596 | 1.2596 | 0.0 | 3.87 Comm | 0.70817 | 0.70817 | 0.70817 | 0.0 | 2.17 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 0.01 Other | | 1.635 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 117 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 : 935522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935522 -338.43043 -338.43043 -176.15446 265.79448 126.23399 -920.49185 -338.43043 0 935600 -338.43628 -338.43628 0.98854486 -18.556247 33.692515 -12.170633 -338.43628 0 935700 -338.43641 -338.43641 -4.1297739 -6.0015318 -5.3243924 -1.0633976 -338.43641 0 935800 -338.43642 -338.43642 0.76635917 -0.14438365 1.6434407 0.80002044 -338.43642 0 935900 -338.43642 -338.43642 0.022530193 0.83911691 -1.0785275 0.30700119 -338.43642 0 936000 -338.43642 -338.43642 0.0071632949 -0.1851394 0.089822665 0.11680662 -338.43642 0 936100 -338.43642 -338.43642 -0.021490835 -0.0061170146 -0.010331969 -0.048023522 -338.43642 0 936130 -338.43642 -338.43642 -0.0027268885 -0.022899217 -0.011850572 0.026569123 -338.43642 0 Loop time of 23.6472 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.430432953 -338.436423427 -338.436423427 Force two-norm initial, final = 1.19054 4.46105e-05 Force max component initial, final = 1.09439 3.15958e-05 Final line search alpha, max atom move = 1 3.15958e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.013 | 21.013 | 21.013 | 0.0 | 88.86 Neigh | 1.2635 | 1.2635 | 1.2635 | 0.0 | 5.34 Comm | 0.47682 | 0.47682 | 0.47682 | 0.0 | 2.02 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.01 Other | | 0.8924 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 936130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936130 -338.57318 -338.57318 -175.72769 221.08398 157.16919 -905.43623 -338.57318 0 936200 -338.57896 -338.57896 8.2320202 7.7595155 23.035752 -6.0992064 -338.57896 0 936300 -338.57914 -338.57914 1.0121437 3.8703446 -0.92108257 0.087169068 -338.57914 0 936400 -338.57914 -338.57914 -1.1784529 -1.8469303 0.23393796 -1.9223665 -338.57914 0 936500 -338.57914 -338.57914 -0.17507493 0.78149002 -0.66585629 -0.64085851 -338.57914 0 936600 -338.57914 -338.57914 0.38160727 0.49917769 0.31667931 0.32896482 -338.57914 0 936700 -338.57914 -338.57914 -0.28533394 -0.32804557 -0.19036625 -0.33759002 -338.57914 0 936800 -338.57914 -338.57914 0.024053735 0.005737994 -0.026355896 0.092779107 -338.57914 0 936900 -338.57914 -338.57914 0.063610829 0.072813731 0.066068834 0.051949922 -338.57914 0 937000 -338.57914 -338.57914 6.7137361e-05 8.3615388e-07 5.0997316e-06 0.0001954762 -338.57914 0 937093 -338.57914 -338.57914 -1.2198327e-07 -1.51526e-07 -7.6517814e-08 -1.37906e-07 -338.57914 0 Loop time of 36.6739 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.57317944 -338.579144912 -338.579144912 Force two-norm initial, final = 1.16531 2.81966e-10 Force max component initial, final = 1.07616 1.80003e-10 Final line search alpha, max atom move = 1 1.80003e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.186 | 33.186 | 33.186 | 0.0 | 90.49 Neigh | 1.1419 | 1.1419 | 1.1419 | 0.0 | 3.11 Comm | 0.67519 | 0.67519 | 0.67519 | 0.0 | 1.84 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.01 Other | | 1.668 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 937093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937093 -338.70924 -338.70924 -163.36073 159.94199 194.39523 -844.41942 -338.70924 0 937100 -338.71282 -338.71282 71.398402 -256.99599 100.3327 370.85849 -338.71282 0 937200 -338.71456 -338.71456 -4.9095753 7.4710251 -31.193008 8.9932565 -338.71456 0 937300 -338.71461 -338.71461 1.7482481 0.3147386 0.80133486 4.1286708 -338.71461 0 937400 -338.71461 -338.71461 -1.209251 1.1073197 -1.9326176 -2.8024552 -338.71461 0 937500 -338.71461 -338.71461 -1.0160842 -0.50578653 0.19783084 -2.740297 -338.71461 0 937600 -338.71461 -338.71461 0.27961807 0.58836567 0.33627346 -0.085784932 -338.71461 0 937700 -338.71461 -338.71461 0.005602122 0.02993196 0.098662037 -0.11178763 -338.71461 0 937800 -338.71461 -338.71461 -0.0040673996 -0.0049628978 -0.0037436399 -0.0034956612 -338.71461 0 937900 -338.71461 -338.71461 4.3213655e-06 -5.7981282e-06 8.6198727e-06 1.0142352e-05 -338.71461 0 937973 -338.71461 -338.71461 6.7675582e-08 2.6233278e-07 2.3072713e-08 -8.2378744e-08 -338.71461 0 Loop time of 33.5522 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709240594 -338.714611563 -338.714611563 Force two-norm initial, final = 1.08712 3.40339e-10 Force max component initial, final = 1.00335 3.11567e-10 Final line search alpha, max atom move = 1 3.11567e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.547 | 30.547 | 30.547 | 0.0 | 91.04 Neigh | 0.98986 | 0.98986 | 0.98986 | 0.0 | 2.95 Comm | 0.65242 | 0.65242 | 0.65242 | 0.0 | 1.94 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.01 Other | | 1.36 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937973 -338.8311 -338.8311 -145.87176 74.028955 233.41209 -745.05633 -338.8311 0 938000 -338.83488 -338.83488 16.222386 -16.191404 18.434667 46.423895 -338.83488 0 938100 -338.83539 -338.83539 4.7293804 2.5338104 1.4660171 10.188314 -338.83539 0 938200 -338.8354 -338.8354 0.5159539 0.54723175 1.5966579 -0.59602797 -338.8354 0 938300 -338.8354 -338.8354 0.80888513 0.46354854 0.11998709 1.8431198 -338.8354 0 938400 -338.8354 -338.8354 0.0012961727 0.016555152 0.074878782 -0.087545416 -338.8354 0 938500 -338.8354 -338.8354 0.049811729 0.031748322 0.047241677 0.070445187 -338.8354 0 938600 -338.8354 -338.8354 0.0012378234 -0.00039995493 -0.016042728 0.020156153 -338.8354 0 938700 -338.8354 -338.8354 -0.00050982286 0.0040007387 -0.00075160107 -0.0047786062 -338.8354 0 938800 -338.8354 -338.8354 1.980192e-07 -3.1802161e-06 -3.8490806e-06 7.6233543e-06 -338.8354 0 938853 -338.8354 -338.8354 -1.7301151e-07 -8.2795109e-08 -4.6957316e-07 3.333373e-08 -338.8354 0 Loop time of 33.2278 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.831101787 -338.835398919 -338.835398919 Force two-norm initial, final = 0.967396 5.79181e-10 Force max component initial, final = 0.885056 5.57608e-10 Final line search alpha, max atom move = 1 5.57608e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.275 | 30.275 | 30.275 | 0.0 | 91.11 Neigh | 1.0682 | 1.0682 | 1.0682 | 0.0 | 3.21 Comm | 0.5632 | 0.5632 | 0.5632 | 0.0 | 1.69 Output | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.06 Modify | 0.0022306 | 0.0022306 | 0.0022306 | 0.0 | 0.01 Other | | 1.298 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938853 -338.93167 -338.93167 -119.37231 -24.722514 272.49271 -605.88712 -338.93167 0 938900 -338.9344 -338.9344 -30.481571 -74.430517 -32.163876 15.149679 -338.9344 0 939000 -338.93459 -338.93459 8.9625776 11.961915 6.2385147 8.6873032 -338.93459 0 939100 -338.9346 -338.9346 -0.71903169 -0.49557785 -2.2570991 0.59558186 -338.9346 0 939200 -338.9346 -338.9346 -0.32616038 -0.67013161 -0.52996349 0.22161396 -338.9346 0 939300 -338.9346 -338.9346 0.069724475 0.10705958 -0.018559305 0.12067315 -338.9346 0 939400 -338.9346 -338.9346 -0.025166594 0.0044256463 0.019495934 -0.099421361 -338.9346 0 939500 -338.9346 -338.9346 0.026176027 0.03365292 0.020966544 0.023908618 -338.9346 0 939502 -338.9346 -338.9346 -0.0081535713 0.0098666117 -0.00021408073 -0.034113245 -338.9346 0 Loop time of 24.6529 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 = -338.931667348 -338.934600652 -338.934600652 Force two-norm initial, final = 0.818125 4.92578e-05 Force max component initial, final = 0.719578 4.05234e-05 Final line search alpha, max atom move = 1 4.05234e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.43 | 22.43 | 22.43 | 0.0 | 90.98 Neigh | 0.73941 | 0.73941 | 0.73941 | 0.0 | 3.00 Comm | 0.533 | 0.533 | 0.533 | 0.0 | 2.16 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.01 Other | | 0.9481 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 939502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939502 -339.00539 -339.00539 -87.521757 -132.9765 309.20213 -438.79089 -339.00539 0 939600 -339.007 -339.007 0.029080501 -0.41918371 1.6338746 -1.1274494 -339.007 0 939700 -339.00702 -339.00702 -0.7421147 -2.3007256 -1.3320125 1.406394 -339.00702 0 939800 -339.00702 -339.00702 -0.1989787 -0.23243595 -0.65660625 0.29210611 -339.00702 0 939900 -339.00702 -339.00702 0.052014873 -0.030079621 0.13849034 0.047633899 -339.00702 0 940000 -339.00702 -339.00702 0.052285998 0.10152625 0.018783141 0.036548604 -339.00702 0 940100 -339.00702 -339.00702 0.022061416 0.026029081 0.019411194 0.020743974 -339.00702 0 940200 -339.00702 -339.00702 0.0090732598 0.0083885675 0.0065910072 0.012240205 -339.00702 0 940300 -339.00702 -339.00702 0.0055928431 0.017185465 0.0024860938 -0.0028930298 -339.00702 0 940400 -339.00702 -339.00702 0.0040413823 0.0071669869 0.008868921 -0.0039117611 -339.00702 0 940490 -339.00702 -339.00702 0.0020185958 0.0029022766 -0.00067464326 0.0038281539 -339.00702 0 Loop time of 37.131 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.005393113 -339.007017065 -339.007017065 Force two-norm initial, final = 0.675248 7.03814e-06 Force max component initial, final = 0.521036 4.54646e-06 Final line search alpha, max atom move = 1 4.54646e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.003 | 34.003 | 34.003 | 0.0 | 91.58 Neigh | 0.77157 | 0.77157 | 0.77157 | 0.0 | 2.08 Comm | 0.73623 | 0.73623 | 0.73623 | 0.0 | 1.98 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.043386 | 0.043386 | 0.043386 | 0.0 | 0.12 Other | | 1.576 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 940490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940490 -339.04956 -339.04956 -51.442303 -235.4103 339.11125 -258.02786 -339.04956 0 940500 -339.0501 -339.0501 34.370978 49.895149 -5.0520531 58.269839 -339.0501 0 940600 -339.05023 -339.05023 0.78266066 -7.9756017 9.4761222 0.84746148 -339.05023 0 940700 -339.05024 -339.05024 -0.4224467 0.29620293 0.59045955 -2.1540026 -339.05024 0 940800 -339.05024 -339.05024 0.98333732 1.2392347 0.83358378 0.87719346 -339.05024 0 940900 -339.05024 -339.05024 -0.015824849 0.053825592 -0.045585317 -0.055714823 -339.05024 0 941000 -339.05024 -339.05024 -0.035450026 -0.1028692 -0.0011887823 -0.0022920904 -339.05024 0 941100 -339.05024 -339.05024 0.035346847 0.0044710501 0.03923329 0.062336201 -339.05024 0 941169 -339.05024 -339.05024 -0.00065509238 -0.0054980053 0.0010674744 0.0024652537 -339.05024 0 Loop time of 25.4605 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.049559193 -339.050235892 -339.050235892 Force two-norm initial, final = 0.585766 1.18426e-05 Force max component initial, final = 0.402622 6.52887e-06 Final line search alpha, max atom move = 1 6.52887e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.332 | 23.332 | 23.332 | 0.0 | 91.64 Neigh | 0.60311 | 0.60311 | 0.60311 | 0.0 | 2.37 Comm | 0.41935 | 0.41935 | 0.41935 | 0.0 | 1.65 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.01 Other | | 1.104 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 941169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941169 -339.06491 -339.06491 -16.729016 -319.34678 356.43028 -87.270547 -339.06491 0 941200 -339.06512 -339.06512 -3.777565 4.848066 -8.9762249 -7.204536 -339.06512 0 941300 -339.06513 -339.06513 1.3103691 -2.2070253 3.3417679 2.7963647 -339.06513 0 941400 -339.06513 -339.06513 -0.70801259 -2.0153733 -0.0026120484 -0.10605239 -339.06513 0 941500 -339.06513 -339.06513 0.050068086 -0.13962352 0.036368751 0.25345902 -339.06513 0 941600 -339.06513 -339.06513 0.18479204 0.16341373 0.12022352 0.27073886 -339.06513 0 941700 -339.06513 -339.06513 0.012096834 0.055202429 0.020838519 -0.039750445 -339.06513 0 941800 -339.06513 -339.06513 -2.8371316e-05 -0.0023769373 0.00014851071 0.0021433126 -339.06513 0 941900 -339.06513 -339.06513 -0.00017314477 -0.00015401965 -0.00015266329 -0.00021275138 -339.06513 0 941962 -339.06513 -339.06513 -1.1977457e-09 -3.7922516e-09 4.4518252e-09 -4.2528106e-09 -339.06513 0 Loop time of 29.2192 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.06491005 -339.065127377 -339.065127377 Force two-norm initial, final = 0.578654 1.32215e-10 Force max component initial, final = 0.423161 3.40406e-11 Final line search alpha, max atom move = 1 3.40406e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.166 | 27.166 | 27.166 | 0.0 | 92.97 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 0.63 Comm | 0.51785 | 0.51785 | 0.51785 | 0.0 | 1.77 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 1.348 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941962 -339.05544 -339.05544 11.911286 -382.58612 358.90929 59.41069 -339.05544 0 942000 -339.05565 -339.05565 2.7265992 0.053178041 2.0040554 6.1225641 -339.05565 0 942100 -339.05566 -339.05566 -0.016138663 -0.55000699 0.19514927 0.30644173 -339.05566 0 942200 -339.05566 -339.05566 -0.10550975 -0.082878429 0.049541301 -0.28319212 -339.05566 0 942300 -339.05566 -339.05566 -0.049381738 -0.084088519 -0.035412077 -0.028644618 -339.05566 0 942400 -339.05566 -339.05566 -6.0372032e-05 0.0029522562 -0.0025752694 -0.00055810291 -339.05566 0 942477 -339.05566 -339.05566 2.019293e-05 1.3063252e-05 2.8525524e-05 1.8990013e-05 -339.05566 0 Loop time of 18.9629 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.055444267 -339.055658959 -339.055658959 Force two-norm initial, final = 0.627277 4.36645e-08 Force max component initial, final = 0.454203 3.38532e-08 Final line search alpha, max atom move = 1 3.38532e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.408 | 17.408 | 17.408 | 0.0 | 91.80 Neigh | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.89 Comm | 0.39688 | 0.39688 | 0.39688 | 0.0 | 2.09 Output | 0.020566 | 0.020566 | 0.020566 | 0.0 | 0.11 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.01 Other | | 0.9667 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 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 : 942477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942477 -339.02744 -339.02744 35.643246 -413.62377 346.65361 173.89989 -339.02744 0 942500 -339.02781 -339.02781 -3.4760484 -4.5607608 -10.972226 5.1048417 -339.02781 0 942600 -339.02784 -339.02784 3.5572958 4.6409042 6.0734227 -0.042439461 -339.02784 0 942700 -339.02785 -339.02785 0.96365563 1.5919135 0.10625303 1.1928004 -339.02785 0 942800 -339.02785 -339.02785 -0.37841581 -0.23702269 -1.0030305 0.10480578 -339.02785 0 942900 -339.02785 -339.02785 0.093437694 -0.20802607 0.01154264 0.47679651 -339.02785 0 943000 -339.02785 -339.02785 -0.014186255 -0.021114009 -0.027221991 0.0057772352 -339.02785 0 943100 -339.02785 -339.02785 0.019352181 0.011709079 0.013766127 0.032581336 -339.02785 0 943200 -339.02785 -339.02785 -7.931022e-05 0.001201599 -0.0017240376 0.00028450799 -339.02785 0 943300 -339.02785 -339.02785 -0.00089978276 0.00013977556 -0.0019630279 -0.0008760959 -339.02785 0 943400 -339.02785 -339.02785 -3.4586283e-08 -2.0769385e-07 1.116895e-07 -7.7544973e-09 -339.02785 0 943489 -339.02785 -339.02785 2.5712415e-08 3.9697376e-09 5.7221162e-09 6.7445392e-08 -339.02785 0 Loop time of 37.3406 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.027437817 -339.027846609 -339.027846609 Force two-norm initial, final = 0.676074 8.91857e-11 Force max component initial, final = 0.491066 8.00678e-11 Final line search alpha, max atom move = 1 8.00678e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.536 | 34.536 | 34.536 | 0.0 | 92.49 Neigh | 0.55752 | 0.55752 | 0.55752 | 0.0 | 1.49 Comm | 0.57693 | 0.57693 | 0.57693 | 0.0 | 1.55 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.06 Other | | 1.646 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 943489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943489 -338.98804 -338.98804 46.675564 -416.5492 318.33197 238.24392 -338.98804 0 943500 -338.98854 -338.98854 17.118441 28.398809 17.909092 5.047422 -338.98854 0 943600 -338.98865 -338.98865 0.96524638 -4.4062999 0.62471222 6.6773269 -338.98865 0 943700 -338.98865 -338.98865 0.26665942 -0.35323165 0.29637854 0.85683135 -338.98865 0 943800 -338.98865 -338.98865 0.085538101 0.29342701 -0.11997167 0.083158963 -338.98865 0 943900 -338.98865 -338.98865 -0.0015956073 0.030812303 0.0084631467 -0.044062272 -338.98865 0 944000 -338.98865 -338.98865 0.012808209 0.020662653 0.011118202 0.0066437725 -338.98865 0 944100 -338.98865 -338.98865 0.00072094451 0.0011371992 0.002035665 -0.0010100307 -338.98865 0 944200 -338.98865 -338.98865 -5.2163866e-07 -3.694601e-07 -5.9746431e-07 -5.9799156e-07 -338.98865 0 944300 -338.98865 -338.98865 -2.9561375e-09 -1.7789848e-08 1.5565341e-08 -6.6439057e-09 -338.98865 0 944337 -338.98865 -338.98865 -1.6022394e-08 -1.1651312e-08 -1.871794e-08 -1.7697931e-08 -338.98865 0 Loop time of 31.414 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.988039975 -338.988649158 -338.988649158 Force two-norm initial, final = 0.689236 3.50279e-11 Force max component initial, final = 0.494563 2.22181e-11 Final line search alpha, max atom move = 1 2.22181e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.832 | 28.832 | 28.832 | 0.0 | 91.78 Neigh | 0.54947 | 0.54947 | 0.54947 | 0.0 | 1.75 Comm | 0.60821 | 0.60821 | 0.60821 | 0.0 | 1.94 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.01 Other | | 1.422 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 944337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944337 -338.94427 -338.94427 52.699617 -388.85514 279.12728 267.82671 -338.94427 0 944400 -338.94493 -338.94493 10.857313 18.334849 7.8217683 6.4153204 -338.94493 0 944500 -338.94495 -338.94495 3.5411202 2.2964045 4.9229362 3.40402 -338.94495 0 944600 -338.94495 -338.94495 -0.2926358 -0.88605067 0.4281241 -0.41998084 -338.94495 0 944700 -338.94495 -338.94495 -0.075880701 0.11570331 -0.5099182 0.16657279 -338.94495 0 944800 -338.94495 -338.94495 -0.024522483 -0.073502861 -0.055750869 0.055686281 -338.94495 0 944900 -338.94495 -338.94495 0.00067214662 -0.0515446 0.023339114 0.030221926 -338.94495 0 944967 -338.94495 -338.94495 -0.024484781 -0.026009592 -0.038020094 -0.0094246562 -338.94495 0 Loop time of 23.3465 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94426529 -338.944948326 -338.944948326 Force two-norm initial, final = 0.65844 5.91193e-05 Force max component initial, final = 0.461712 4.51354e-05 Final line search alpha, max atom move = 1 4.51354e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.35 | 21.35 | 21.35 | 0.0 | 91.45 Neigh | 0.56452 | 0.56452 | 0.56452 | 0.0 | 2.42 Comm | 0.33163 | 0.33163 | 0.33163 | 0.0 | 1.42 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.09 Other | | 1.078 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944967 -338.90223 -338.90223 52.625408 -334.41432 231.37779 260.91275 -338.90223 0 945000 -338.9028 -338.9028 2.1853479 -3.0639327 12.7767 -3.1567236 -338.9028 0 945100 -338.90283 -338.90283 0.65454019 -0.30855095 -1.063983 3.3361545 -338.90283 0 945200 -338.90283 -338.90283 0.46054007 -0.37550628 0.98969239 0.76743409 -338.90283 0 945300 -338.90283 -338.90283 -0.37622114 0.20166488 -0.60418219 -0.7261461 -338.90283 0 945400 -338.90283 -338.90283 0.021114235 0.01313577 -0.027722804 0.077929739 -338.90283 0 945500 -338.90283 -338.90283 -0.017261637 -0.004259602 0.018757056 -0.066282366 -338.90283 0 945600 -338.90283 -338.90283 0.0019936281 -0.010170716 -0.011230312 0.027381912 -338.90283 0 945700 -338.90283 -338.90283 0.013863165 -0.00094024079 0.014798827 0.027730908 -338.90283 0 945800 -338.90283 -338.90283 0.00062643821 -0.0091650836 -0.00013278938 0.011177188 -338.90283 0 945900 -338.90283 -338.90283 -0.0025211935 -0.0062968014 -0.0029470306 0.0016802515 -338.90283 0 946000 -338.90283 -338.90283 -0.0019734756 -0.0022123189 -0.0019422303 -0.0017658775 -338.90283 0 946100 -338.90283 -338.90283 1.476414e-06 2.4032124e-06 3.7680632e-06 -1.7420337e-06 -338.90283 0 946194 -338.90283 -338.90283 -3.7848287e-08 -5.3449381e-08 -1.5132127e-08 -4.4963354e-08 -338.90283 0 Loop time of 44.9658 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902228438 -338.902831554 -338.902831554 Force two-norm initial, final = 0.58128 8.61926e-11 Force max component initial, final = 0.397104 6.34926e-11 Final line search alpha, max atom move = 1 6.34926e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.822 | 41.822 | 41.822 | 0.0 | 93.01 Neigh | 0.34222 | 0.34222 | 0.34222 | 0.0 | 0.76 Comm | 0.89299 | 0.89299 | 0.89299 | 0.0 | 1.99 Output | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.04 Modify | 0.0031135 | 0.0031135 | 0.0031135 | 0.0 | 0.01 Other | | 1.888 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946194 -338.86679 -338.86679 43.801493 -265.5743 177.16204 219.81674 -338.86679 0 946200 -338.86708 -338.86708 20.609417 59.849284 9.8610757 -7.8821088 -338.86708 0 946300 -338.8672 -338.8672 -0.3143223 7.8877032 -5.3082466 -3.5224235 -338.8672 0 946400 -338.8672 -338.8672 0.20268748 -1.9795599 0.95655671 1.6310656 -338.8672 0 946500 -338.8672 -338.8672 -0.40904658 0.7758355 -0.92023655 -1.0827387 -338.8672 0 946600 -338.8672 -338.8672 -0.026777558 -0.079676457 0.013434689 -0.014090908 -338.8672 0 946700 -338.8672 -338.8672 -0.044860371 -0.059677478 -0.037631643 -0.037271993 -338.8672 0 946800 -338.8672 -338.8672 -0.023962634 -0.059749075 -0.016352406 0.0042135772 -338.8672 0 946900 -338.8672 -338.8672 -0.086153998 -0.14402494 -0.017179172 -0.097257884 -338.8672 0 947000 -338.8672 -338.8672 0.011172058 -0.0015767206 0.0077586943 0.027334201 -338.8672 0 947100 -338.8672 -338.8672 -0.0018107383 -0.003421921 -0.002273617 0.0002633232 -338.8672 0 947176 -338.8672 -338.8672 -7.9886417e-06 1.8990242e-05 2.3182883e-05 -6.613905e-05 -338.8672 0 Loop time of 36.2104 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866786491 -338.867204873 -338.867204873 Force two-norm initial, final = 0.467005 1.47564e-07 Force max component initial, final = 0.315382 7.85374e-08 Final line search alpha, max atom move = 1 7.85374e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.408 | 33.408 | 33.408 | 0.0 | 92.26 Neigh | 0.53607 | 0.53607 | 0.53607 | 0.0 | 1.48 Comm | 0.5877 | 0.5877 | 0.5877 | 0.0 | 1.62 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 0.01 Other | | 1.676 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 947176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947176 -338.84148 -338.84148 32.359626 -181.23625 118.70788 159.60725 -338.84148 0 947200 -338.84167 -338.84167 2.9524159 25.062724 -4.075724 -12.129752 -338.84167 0 947300 -338.84169 -338.84169 -0.42902322 3.4028354 -0.61210849 -4.0777966 -338.84169 0 947400 -338.84169 -338.84169 0.1420411 -0.38381795 0.41783806 0.39210319 -338.84169 0 947500 -338.84169 -338.84169 0.13125323 -0.17610213 -0.30606543 0.87592727 -338.84169 0 947600 -338.84169 -338.84169 0.0028261173 0.03560933 -0.045945173 0.018814195 -338.84169 0 947700 -338.84169 -338.84169 0.0024384286 -0.041335859 0.016032722 0.032618423 -338.84169 0 947800 -338.84169 -338.84169 0.003920609 0.0095484892 0.0095420453 -0.0073287075 -338.84169 0 947900 -338.84169 -338.84169 -0.00090789593 -0.00063990072 -0.0021489641 6.517705e-05 -338.84169 0 948000 -338.84169 -338.84169 4.619229e-07 1.8587735e-05 -2.0740306e-05 3.538339e-06 -338.84169 0 948100 -338.84169 -338.84169 7.6750474e-09 1.2317945e-09 9.785938e-11 2.1695488e-08 -338.84169 0 948200 -338.84169 -338.84169 -1.8507259e-09 -4.6491111e-10 -4.8514158e-10 -4.6021249e-09 -338.84169 0 948230 -338.84169 -338.84169 -1.4950731e-09 -1.6875984e-09 1.0033985e-10 -2.8979609e-09 -338.84169 0 Loop time of 38.8922 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.841479153 -338.841692926 -338.841692926 Force two-norm initial, final = 0.324556 6.3665e-12 Force max component initial, final = 0.21524 3.4415e-12 Final line search alpha, max atom move = 1 3.4415e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.978 | 35.978 | 35.978 | 0.0 | 92.51 Neigh | 0.48403 | 0.48403 | 0.48403 | 0.0 | 1.24 Comm | 0.73707 | 0.73707 | 0.73707 | 0.0 | 1.90 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.06 Other | | 1.67 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 948230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948230 -338.82861 -338.82861 16.797438 -89.802301 58.982331 81.212285 -338.82861 0 948300 -338.82866 -338.82866 0.21649832 -0.68585571 0.54452224 0.79082843 -338.82866 0 948400 -338.82867 -338.82867 0.57512069 0.50444379 0.90736496 0.31355333 -338.82867 0 948500 -338.82867 -338.82867 0.19395585 0.10076653 0.12608271 0.3550183 -338.82867 0 948600 -338.82867 -338.82867 -0.1217752 -0.1351288 -0.11694079 -0.11325601 -338.82867 0 948700 -338.82867 -338.82867 0.13255437 0.1389131 0.16019918 0.098550821 -338.82867 0 948800 -338.82867 -338.82867 -0.0096552994 -0.028689247 -0.036439628 0.036162977 -338.82867 0 948900 -338.82867 -338.82867 0.00048168849 -8.1754016e-05 4.5984588e-05 0.0014808349 -338.82867 0 949000 -338.82867 -338.82867 -0.00022225845 -0.00028605342 -0.00015729916 -0.00022342277 -338.82867 0 949100 -338.82867 -338.82867 5.4521422e-08 6.6534972e-08 8.7067338e-08 9.9619547e-09 -338.82867 0 949103 -338.82867 -338.82867 -1.5814073e-08 -4.0570258e-08 -2.9095164e-10 -6.5810097e-09 -338.82867 0 Loop time of 32.0301 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.828607319 -338.828665461 -338.828665461 Force two-norm initial, final = 0.162675 5.03622e-11 Force max component initial, final = 0.106656 4.81891e-11 Final line search alpha, max atom move = 1 4.81891e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.931 | 29.931 | 29.931 | 0.0 | 93.45 Neigh | 0.28754 | 0.28754 | 0.28754 | 0.0 | 0.90 Comm | 0.46974 | 0.46974 | 0.46974 | 0.0 | 1.47 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.01 Other | | 1.339 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 949103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949103 -338.82927 -338.82927 -1.6696944 3.3399435 -4.3507438 -3.9982829 -338.82927 0 949200 -338.82927 -338.82927 -0.46636558 -0.54041233 -0.38806509 -0.47061931 -338.82927 0 949300 -338.82927 -338.82927 0.68739757 1.4364497 0.50570809 0.12003492 -338.82927 0 949400 -338.82927 -338.82927 -5.1448949e-06 -0.002316117 -0.0019757934 0.0042764757 -338.82927 0 949414 -338.82927 -338.82927 0.00052856423 0.013512824 0.01422945 -0.026156581 -338.82927 0 Loop time of 11.3551 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.829265328 -338.829269716 -338.829269716 Force two-norm initial, final = 0.0117779 4.09078e-05 Force max component initial, final = 0.0051674 3.10663e-05 Final line search alpha, max atom move = 1 3.10663e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 93.44 Neigh | 0.003788 | 0.003788 | 0.003788 | 0.0 | 0.03 Comm | 0.17311 | 0.17311 | 0.17311 | 0.0 | 1.52 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.5665 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 949414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949414 -338.84337 -338.84337 -16.794627 100.12061 -64.128078 -86.376416 -338.84337 0 949500 -338.84344 -338.84344 3.0549499 5.4963065 1.6910019 1.9775412 -338.84344 0 949600 -338.84344 -338.84344 0.14233101 0.76261046 -0.61954621 0.28392877 -338.84344 0 949700 -338.84344 -338.84344 -0.20130909 0.33141819 -0.38774361 -0.54760186 -338.84344 0 949800 -338.84344 -338.84344 0.067476369 -0.069487362 0.062571419 0.20934505 -338.84344 0 949875 -338.84344 -338.84344 0.012308564 0.010671379 0.02050283 0.0057514839 -338.84344 0 Loop time of 16.9978 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.843368541 -338.843436329 -338.843436329 Force two-norm initial, final = 0.177457 3.75742e-05 Force max component initial, final = 0.118913 2.4352e-05 Final line search alpha, max atom move = 1 2.4352e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 92.36 Neigh | 0.23858 | 0.23858 | 0.23858 | 0.0 | 1.40 Comm | 0.32625 | 0.32625 | 0.32625 | 0.0 | 1.92 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.01 Other | | 0.7318 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 949875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949875 -338.86973 -338.86973 -34.064178 186.21266 -124.53078 -163.87441 -338.86973 0 949900 -338.86993 -338.86993 1.7709267 -0.51011623 -2.6152555 8.4381518 -338.86993 0 950000 -338.86995 -338.86995 0.24508397 5.6832687 -4.6453541 -0.30266275 -338.86995 0 950100 -338.86996 -338.86996 -0.0031452762 -0.68052403 0.4848194 0.1862688 -338.86996 0 950200 -338.86996 -338.86996 0.074080127 0.29131652 -0.26456682 0.19549067 -338.86996 0 950300 -338.86996 -338.86996 -0.15022242 -0.14043027 -0.22596035 -0.084276634 -338.86996 0 950400 -338.86996 -338.86996 0.010786388 0.02057925 -0.016234261 0.028014175 -338.86996 0 950500 -338.86996 -338.86996 0.00027129852 5.0744793e-05 0.0010404808 -0.00027733006 -338.86996 0 950533 -338.86996 -338.86996 0.00032595029 0.00030995721 0.00056330804 0.00010458563 -338.86996 0 Loop time of 24.2383 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.869727505 -338.869956941 -338.869956941 Force two-norm initial, final = 0.334728 8.23128e-07 Force max component initial, final = 0.22116 6.69065e-07 Final line search alpha, max atom move = 1 6.69065e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.291 | 22.291 | 22.291 | 0.0 | 91.97 Neigh | 0.30306 | 0.30306 | 0.30306 | 0.0 | 1.25 Comm | 0.40966 | 0.40966 | 0.40966 | 0.0 | 1.69 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.01 Other | | 1.233 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 950533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950533 -338.90588 -338.90588 -45.892665 265.20668 -181.27453 -221.61014 -338.90588 0 950600 -338.90629 -338.90629 -9.0017808 -11.45966 -17.946697 2.4010152 -338.90629 0 950700 -338.90631 -338.90631 -2.7066073 0.60830794 -5.0778481 -3.6502819 -338.90631 0 950800 -338.90631 -338.90631 -0.4435961 0.075822691 -0.72654665 -0.68006434 -338.90631 0 950900 -338.90631 -338.90631 -0.11003508 -0.082537686 -0.2094152 -0.038152338 -338.90631 0 951000 -338.90631 -338.90631 -0.30900048 0.10780115 -0.31824536 -0.71655724 -338.90631 0 951100 -338.90631 -338.90631 -0.00067863461 -0.028767846 0.018242956 0.0084889864 -338.90631 0 951200 -338.90631 -338.90631 -0.0043222797 0.0037168302 0.012343406 -0.029027075 -338.90631 0 951227 -338.90631 -338.90631 -0.00679224 -0.0045206428 0.00081062224 -0.016666699 -338.90631 0 Loop time of 26.7568 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.905879384 -338.906310744 -338.906310744 Force two-norm initial, final = 0.470152 3.01575e-05 Force max component initial, final = 0.314964 1.97951e-05 Final line search alpha, max atom move = 1 1.97951e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.602 | 23.602 | 23.602 | 0.0 | 88.21 Neigh | 1.3993 | 1.3993 | 1.3993 | 0.0 | 5.23 Comm | 0.64015 | 0.64015 | 0.64015 | 0.0 | 2.39 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.08 Other | | 1.093 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951227 -338.94813 -338.94813 -53.574772 331.71994 -233.20296 -259.2413 -338.94813 0 951300 -338.94872 -338.94872 2.8303725 -0.87254772 7.0735049 2.2901602 -338.94872 0 951400 -338.94874 -338.94874 0.4800529 2.8909646 -1.5548429 0.10403699 -338.94874 0 951500 -338.94874 -338.94874 0.08140058 0.19134633 0.039269556 0.013585854 -338.94874 0 951600 -338.94874 -338.94874 0.056377352 0.15546756 0.052992261 -0.03932777 -338.94874 0 951700 -338.94874 -338.94874 -0.095450229 -0.022064605 -0.017615392 -0.24667069 -338.94874 0 951800 -338.94874 -338.94874 -0.035725508 0.0019993439 -0.0068953373 -0.10228053 -338.94874 0 951900 -338.94874 -338.94874 -0.049000471 -0.0093415721 -0.014019026 -0.12364081 -338.94874 0 952000 -338.94874 -338.94874 -0.0010809995 0.00056018302 0.00024925649 -0.0040524381 -338.94874 0 952100 -338.94874 -338.94874 -0.0013000905 -0.00069119012 -0.0011840102 -0.002025071 -338.94874 0 952200 -338.94874 -338.94874 -0.00042607355 -0.0011779314 0.00042222176 -0.00052251097 -338.94874 0 952300 -338.94874 -338.94874 1.8427111e-05 -0.00039906631 0.00046960951 -1.5261862e-05 -338.94874 0 952384 -338.94874 -338.94874 1.9097549e-07 1.7824898e-07 1.9461958e-07 2.000579e-07 -338.94874 0 Loop time of 42.7232 on 1 procs for 1157 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.948133686 -338.948738704 -338.948738704 Force two-norm initial, final = 0.578842 5.92971e-10 Force max component initial, final = 0.39393 2.37598e-10 Final line search alpha, max atom move = 1 2.37598e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.162 | 39.162 | 39.162 | 0.0 | 91.66 Neigh | 0.80604 | 0.80604 | 0.80604 | 0.0 | 1.89 Comm | 0.86214 | 0.86214 | 0.86214 | 0.0 | 2.02 Output | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.00 Modify | 0.0029194 | 0.0029194 | 0.0029194 | 0.0 | 0.01 Other | | 1.89 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 952384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952384 -338.9915 -338.9915 -52.219586 382.39116 -278.09929 -260.95062 -338.9915 0 952400 -338.99207 -338.99207 -10.557903 38.711593 -26.778131 -43.60717 -338.99207 0 952500 -338.99216 -338.99216 1.4581677 5.0221453 3.3313589 -3.9790012 -338.99216 0 952600 -338.99217 -338.99217 0.21687069 0.39979174 0.79003343 -0.5392131 -338.99217 0 952700 -338.99217 -338.99217 -1.2088817 -1.776324 -0.15268678 -1.6976343 -338.99217 0 952800 -338.99217 -338.99217 0.14178796 0.61851029 -0.0021058668 -0.19104055 -338.99217 0 952900 -338.99217 -338.99217 -0.039593828 -0.049035657 -0.038504086 -0.03124174 -338.99217 0 953000 -338.99217 -338.99217 -0.0052626046 0.009062492 0.0017083962 -0.026558702 -338.99217 0 953100 -338.99217 -338.99217 4.8407159e-05 0.0016539499 -0.00089159169 -0.00061713673 -338.99217 0 953153 -338.99217 -338.99217 -1.5083242e-05 5.216175e-06 -1.0902645e-06 -4.9375635e-05 -338.99217 0 Loop time of 29.0704 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.991498805 -338.992166275 -338.992166275 Force two-norm initial, final = 0.648086 3.82847e-07 Force max component initial, final = 0.45407 8.08272e-08 Final line search alpha, max atom move = 1 8.08272e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.213 | 26.213 | 26.213 | 0.0 | 90.17 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 3.49 Comm | 0.59981 | 0.59981 | 0.59981 | 0.0 | 2.06 Output | 0.016712 | 0.016712 | 0.016712 | 0.0 | 0.06 Modify | 0.022353 | 0.022353 | 0.022353 | 0.0 | 0.08 Other | | 1.205 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 953153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953153 -339.02982 -339.02982 -46.695009 407.26162 -316.52941 -230.81723 -339.02982 0 953200 -339.03037 -339.03037 -8.7607531 -11.994632 2.672303 -16.959931 -339.03037 0 953300 -339.0304 -339.0304 -1.2655384 3.0751317 -5.3756849 -1.4960619 -339.0304 0 953400 -339.0304 -339.0304 1.4974949 0.2510001 1.3383961 2.9030884 -339.0304 0 953500 -339.0304 -339.0304 0.37286483 -0.4602475 0.79477345 0.78406853 -339.0304 0 953600 -339.0304 -339.0304 0.18189172 0.23781115 0.53174366 -0.22387967 -339.0304 0 953700 -339.0304 -339.0304 -0.050675288 -0.06616083 -0.040955258 -0.044909778 -339.0304 0 953800 -339.0304 -339.0304 0.0076958785 0.0042587359 0.0042971981 0.014531702 -339.0304 0 953866 -339.0304 -339.0304 -0.00032132255 -0.00075511172 -0.00087500239 0.00066614646 -339.0304 0 Loop time of 26.7046 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.029821999 -339.030402592 -339.030402592 Force two-norm initial, final = 0.676044 1.89107e-06 Force max component initial, final = 0.483561 1.03919e-06 Final line search alpha, max atom move = 1 1.03919e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.498 | 24.498 | 24.498 | 0.0 | 91.74 Neigh | 0.5012 | 0.5012 | 0.5012 | 0.0 | 1.88 Comm | 0.55985 | 0.55985 | 0.55985 | 0.0 | 2.10 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.01 Other | | 1.143 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953866 -339.05614 -339.05614 -31.608378 406.52948 -344.0358 -157.31882 -339.05614 0 953900 -339.0565 -339.0565 0.18907306 -0.73744319 -4.2742143 5.5788766 -339.0565 0 954000 -339.05651 -339.05651 0.071239071 0.52537139 4.368992 -4.6806462 -339.05651 0 954100 -339.05651 -339.05651 -0.23580757 -0.08164368 -0.49855543 -0.1272236 -339.05651 0 954200 -339.05651 -339.05651 -0.00195078 -0.39746113 0.014008599 0.37760019 -339.05651 0 954300 -339.05651 -339.05651 -0.18640054 0.11303284 -0.46990679 -0.20232767 -339.05651 0 954400 -339.05651 -339.05651 -0.056098882 -0.0071517054 -0.052169579 -0.10897536 -339.05651 0 954500 -339.05651 -339.05651 -0.1176698 -0.070665464 -0.12980427 -0.15253967 -339.05651 0 954600 -339.05651 -339.05651 0.19061587 0.32987457 0.27022941 -0.028256365 -339.05651 0 954700 -339.05651 -339.05651 1.412618e-05 -0.00064503848 0.00043418125 0.00025323577 -339.05651 0 954800 -339.05651 -339.05651 2.9190487e-05 8.0056881e-05 -1.4769371e-05 2.2283951e-05 -339.05651 0 954900 -339.05651 -339.05651 -1.8105519e-09 -3.4834265e-08 -6.227761e-08 9.168022e-08 -339.05651 0 955000 -339.05651 -339.05651 -1.905048e-08 -4.3364414e-08 -3.7278641e-09 -1.0059163e-08 -339.05651 0 955100 -339.05651 -339.05651 -5.6015213e-11 -6.169253e-09 6.3544499e-09 -3.5324256e-10 -339.05651 0 955200 -339.05651 -339.05651 5.4872031e-09 4.3242871e-09 1.7047486e-09 1.0432574e-08 -339.05651 0 955206 -339.05651 -339.05651 6.941251e-10 8.6843484e-10 2.6180797e-09 -1.4041393e-09 -339.05651 0 Loop time of 48.9838 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.056136291 -339.056510516 -339.056510516 Force two-norm initial, final = 0.661802 4.06103e-12 Force max component initial, final = 0.48266 3.10931e-12 Final line search alpha, max atom move = 1 3.10931e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.56 | 45.56 | 45.56 | 0.0 | 93.01 Neigh | 0.34837 | 0.34837 | 0.34837 | 0.0 | 0.71 Comm | 0.73868 | 0.73868 | 0.73868 | 0.0 | 1.51 Output | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.00 Modify | 0.0034242 | 0.0034242 | 0.0034242 | 0.0 | 0.01 Other | | 2.332 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955206 -339.06338 -339.06338 -7.3695495 376.55098 -357.61189 -41.047736 -339.06338 0 955300 -339.06357 -339.06357 -3.4212871 -2.3083904 -5.1043621 -2.8511086 -339.06357 0 955400 -339.06357 -339.06357 -0.27709221 0.31610433 -0.42573299 -0.72164797 -339.06357 0 955500 -339.06357 -339.06357 -0.052943138 -0.013484491 -0.025170861 -0.12017406 -339.06357 0 955600 -339.06357 -339.06357 -8.7347275e-05 0.01068944 0.0073729872 -0.018324469 -339.06357 0 955629 -339.06357 -339.06357 0.00087930205 0.0059217827 0.003861133 -0.0071450096 -339.06357 0 Loop time of 15.5751 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.06337914 -339.063570971 -339.063570971 Force two-norm initial, final = 0.618793 1.23699e-05 Force max component initial, final = 0.447048 8.48269e-06 Final line search alpha, max atom move = 1 8.48269e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.592 | 14.592 | 14.592 | 0.0 | 93.69 Neigh | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.93 Comm | 0.19097 | 0.19097 | 0.19097 | 0.0 | 1.23 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.01 Other | | 0.6468 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 955629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955629 -339.04547 -339.04547 21.468221 315.73915 -359.04101 107.70653 -339.04547 0 955700 -339.04571 -339.04571 -2.6054653 0.46420222 -0.96369092 -7.3169073 -339.04571 0 955800 -339.04572 -339.04572 -0.56874649 1.1416932 -1.5150957 -1.3328369 -339.04572 0 955900 -339.04572 -339.04572 1.5018145 0.46848621 1.7884638 2.2484934 -339.04572 0 956000 -339.04572 -339.04572 -0.33491161 -0.16726734 -0.31567896 -0.52178852 -339.04572 0 956100 -339.04572 -339.04572 -0.064860887 -0.048267545 0.014196187 -0.1605113 -339.04572 0 956200 -339.04572 -339.04572 0.0063360808 -0.030062367 -0.009531997 0.058602607 -339.04572 0 956300 -339.04572 -339.04572 0.010629759 0.029290908 0.017127161 -0.014528791 -339.04572 0 956400 -339.04572 -339.04572 0.00025528066 -0.0059975123 0.0061080725 0.0006552818 -339.04572 0 956500 -339.04572 -339.04572 -3.8494006e-08 -1.7962894e-06 1.3515342e-06 3.2927311e-07 -339.04572 0 956600 -339.04572 -339.04572 -1.1451511e-07 -1.1720741e-07 -8.6817052e-08 -1.3952086e-07 -339.04572 0 956690 -339.04572 -339.04572 2.0608271e-08 2.8775588e-08 6.2598814e-09 2.6789344e-08 -339.04572 0 Loop time of 38.9074 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.045471999 -339.045718249 -339.045718249 Force two-norm initial, final = 0.583431 5.11707e-11 Force max component initial, final = 0.42625 3.41523e-11 Final line search alpha, max atom move = 1 3.41523e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.197 | 36.197 | 36.197 | 0.0 | 93.03 Neigh | 0.25311 | 0.25311 | 0.25311 | 0.0 | 0.65 Comm | 0.81232 | 0.81232 | 0.81232 | 0.0 | 2.09 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.023087 | 0.023087 | 0.023087 | 0.0 | 0.06 Other | | 1.622 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 956690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956690 -338.99855 -338.99855 58.980087 232.8286 -344.77976 288.89142 -338.99855 0 956700 -338.99915 -338.99915 1.9967847 1.6397916 11.144935 -6.7943723 -338.99915 0 956800 -338.99932 -338.99932 -1.2539915 -1.5404962 -1.5433595 -0.67811868 -338.99932 0 956900 -338.99932 -338.99932 -2.0786216 -2.5847344 -3.8200971 0.1689669 -338.99932 0 957000 -338.99932 -338.99932 -0.21816569 0.11568499 -0.34220712 -0.42797495 -338.99932 0 957100 -338.99932 -338.99932 -0.074086252 0.023923052 -0.0095057201 -0.23667609 -338.99932 0 957150 -338.99932 -338.99932 0.02895446 0.035956961 0.02418665 0.026719769 -338.99932 0 Loop time of 17.2038 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.998551787 -338.999320063 -338.999320063 Force two-norm initial, final = 0.610477 6.76288e-05 Force max component initial, final = 0.40933 4.2682e-05 Final line search alpha, max atom move = 1 4.2682e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.631 | 15.631 | 15.631 | 0.0 | 90.86 Neigh | 0.49872 | 0.49872 | 0.49872 | 0.0 | 2.90 Comm | 0.2885 | 0.2885 | 0.2885 | 0.0 | 1.68 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.13 Other | | 0.7636 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957150 -338.92205 -338.92205 95.219635 128.2586 -318.78013 476.18044 -338.92205 0 957200 -338.92379 -338.92379 -45.957783 -74.098208 -24.558336 -39.216805 -338.92379 0 957300 -338.92386 -338.92386 0.0750957 -0.66575142 -1.953625 2.8446636 -338.92386 0 957400 -338.92386 -338.92386 -0.010224346 0.29640853 0.59695651 -0.92403808 -338.92386 0 957500 -338.92386 -338.92386 -0.084458909 0.13940561 -0.16896677 -0.22381556 -338.92386 0 957600 -338.92386 -338.92386 -0.037905333 -0.2024721 -0.11301738 0.20177348 -338.92386 0 957700 -338.92386 -338.92386 -0.0032152375 0.19023242 -0.0034622455 -0.19641589 -338.92386 0 957800 -338.92386 -338.92386 0.056270535 0.067229389 0.015313312 0.086268905 -338.92386 0 957900 -338.92386 -338.92386 0.1057099 -0.01975298 0.2356928 0.10118989 -338.92386 0 958000 -338.92386 -338.92386 -0.0014612333 -0.0026817249 -0.00074578014 -0.00095619488 -338.92386 0 958100 -338.92386 -338.92386 0.00045930221 0.0014597692 0.0013583007 -0.0014401632 -338.92386 0 958200 -338.92386 -338.92386 -0.00033231269 1.5653818e-05 -0.00076216307 -0.00025042881 -338.92386 0 958300 -338.92386 -338.92386 2.3440645e-07 2.9922256e-07 2.9605539e-07 1.0794139e-07 -338.92386 0 958330 -338.92386 -338.92386 1.2704133e-07 -6.0401562e-08 2.5419789e-07 1.8732765e-07 -338.92386 0 Loop time of 43.5582 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.922052541 -338.923858471 -338.923858471 Force two-norm initial, final = 0.717981 3.83596e-10 Force max component initial, final = 0.565367 3.01929e-10 Final line search alpha, max atom move = 1 3.01929e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.349 | 40.349 | 40.349 | 0.0 | 92.63 Neigh | 0.4897 | 0.4897 | 0.4897 | 0.0 | 1.12 Comm | 0.69818 | 0.69818 | 0.69818 | 0.0 | 1.60 Output | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.05 Modify | 0.0030239 | 0.0030239 | 0.0030239 | 0.0 | 0.01 Other | | 1.997 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958330 -338.81888 -338.81888 129.66396 17.514006 -283.87736 655.35523 -338.81888 0 958400 -338.82205 -338.82205 -0.91090652 -0.83266119 0.55692015 -2.4569785 -338.82205 0 958500 -338.8221 -338.8221 0.76527801 -2.017795 7.3672625 -3.0536335 -338.8221 0 958600 -338.8221 -338.8221 0.037061187 1.5703109 1.0416729 -2.5008003 -338.8221 0 958700 -338.8221 -338.8221 0.086131317 0.48384705 -0.33138782 0.10593472 -338.8221 0 958800 -338.8221 -338.8221 -0.05856111 -0.21941619 0.29574891 -0.25201605 -338.8221 0 958900 -338.8221 -338.8221 0.056907894 0.049297236 0.10142391 0.020002535 -338.8221 0 959000 -338.8221 -338.8221 0.02034007 0.0096982342 0.042317375 0.0090046011 -338.8221 0 959100 -338.8221 -338.8221 0.032245378 0.034980099 0.034848002 0.026908034 -338.8221 0 959200 -338.8221 -338.8221 -0.00073638469 0.0015860427 -0.0030477377 -0.00074745906 -338.8221 0 959300 -338.8221 -338.8221 3.4962197e-05 0.00012527149 -3.7171989e-05 1.6787086e-05 -338.8221 0 959400 -338.8221 -338.8221 -4.1113312e-05 -0.00029656429 6.2840691e-06 0.00016694028 -338.8221 0 959431 -338.8221 -338.8221 2.5408856e-06 2.4287827e-06 2.3445394e-06 2.8493347e-06 -338.8221 0 Loop time of 40.6999 on 1 procs for 1101 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.818878934 -338.822099898 -338.822099898 Force two-norm initial, final = 0.879874 1.61088e-08 Force max component initial, final = 0.7782 3.54603e-09 Final line search alpha, max atom move = 1 3.54603e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.737 | 37.737 | 37.737 | 0.0 | 92.72 Neigh | 0.54294 | 0.54294 | 0.54294 | 0.0 | 1.33 Comm | 0.62965 | 0.62965 | 0.62965 | 0.0 | 1.55 Output | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.00 Modify | 0.00284 | 0.00284 | 0.00284 | 0.0 | 0.01 Other | | 1.787 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959431 -338.69482 -338.69482 158.25589 -85.952535 -243.99072 804.71093 -338.69482 0 959500 -338.69941 -338.69941 -6.3057046 -17.523171 -18.855987 17.462044 -338.69941 0 959600 -338.69948 -338.69948 0.18284943 0.099815198 0.018760491 0.4299726 -338.69948 0 959700 -338.69948 -338.69948 -0.0036023807 0.14783033 -0.026723091 -0.13191438 -338.69948 0 959800 -338.69948 -338.69948 0.00047939113 0.0016135463 0.0027484528 -0.0029238256 -338.69948 0 959900 -338.69948 -338.69948 -3.603521e-05 -6.1882273e-05 -2.5339849e-05 -2.0883509e-05 -338.69948 0 960000 -338.69948 -338.69948 1.3445448e-07 2.3870867e-07 2.5585427e-08 1.3906933e-07 -338.69948 0 960100 -338.69948 -338.69948 -2.0156735e-08 -4.5065773e-08 5.6281286e-09 -2.1032562e-08 -338.69948 0 960106 -338.69948 -338.69948 -4.0401113e-08 -4.824703e-08 -6.2511706e-08 -1.0444602e-08 -338.69948 0 Loop time of 26.9292 on 1 procs for 675 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 = -338.694818899 -338.699484272 -338.699484272 Force two-norm initial, final = 1.04341 9.49017e-11 Force max component initial, final = 0.955725 7.42695e-11 Final line search alpha, max atom move = 1 7.42695e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.326 | 24.326 | 24.326 | 0.0 | 90.33 Neigh | 0.84512 | 0.84512 | 0.84512 | 0.0 | 3.14 Comm | 0.54953 | 0.54953 | 0.54953 | 0.0 | 2.04 Output | 0.016639 | 0.016639 | 0.016639 | 0.0 | 0.06 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 1.19 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 960106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960106 -338.55726 -338.55726 176.4365 -178.92761 -204.34947 912.58658 -338.55726 0 960200 -338.56302 -338.56302 7.6569193 30.589832 -11.138416 3.5193418 -338.56302 0 960300 -338.56303 -338.56303 -1.5970262 -1.0561446 0.47223414 -4.2071682 -338.56303 0 960400 -338.56304 -338.56304 -1.0480191 -1.3748809 -0.10835806 -1.6608184 -338.56304 0 960500 -338.56304 -338.56304 0.051497631 0.11599596 -0.21191173 0.25040866 -338.56304 0 960600 -338.56304 -338.56304 -0.016194238 -0.0072232474 -0.025984067 -0.015375399 -338.56304 0 960700 -338.56304 -338.56304 0.0056906302 0.00054893009 0.010443661 0.0060792995 -338.56304 0 960800 -338.56304 -338.56304 -0.00018037479 7.270559e-05 -0.0003204543 -0.00029337567 -338.56304 0 960900 -338.56304 -338.56304 1.3298603e-08 3.4610998e-08 1.9210926e-07 -1.8682445e-07 -338.56304 0 960968 -338.56304 -338.56304 1.9500503e-09 3.6297436e-09 -5.8032825e-09 8.0236897e-09 -338.56304 0 Loop time of 32.375 on 1 procs for 862 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 = -338.557260082 -338.563035446 -338.563035446 Force two-norm initial, final = 1.17538 2.46304e-11 Force max component initial, final = 1.08409 9.5291e-12 Final line search alpha, max atom move = 1 9.5291e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.136 | 29.136 | 29.136 | 0.0 | 90.00 Neigh | 0.99303 | 0.99303 | 0.99303 | 0.0 | 3.07 Comm | 0.58977 | 0.58977 | 0.58977 | 0.0 | 1.82 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 0.01 Other | | 1.653 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960968 -338.41381 -338.41381 188.31503 -245.90579 -165.29687 976.14775 -338.41381 0 961000 -338.41966 -338.41966 100.31782 266.5029 108.64899 -74.19844 -338.41966 0 961100 -338.42015 -338.42015 -2.7079509 0.89087823 -10.640701 1.6259705 -338.42015 0 961200 -338.42015 -338.42015 -0.19482621 -1.8097294 -0.79635006 2.0216008 -338.42015 0 961300 -338.42016 -338.42016 0.080224455 -0.24823402 1.9367007 -1.4477933 -338.42016 0 961400 -338.42016 -338.42016 -0.019828889 -0.037511138 0.0010960275 -0.023071556 -338.42016 0 961500 -338.42016 -338.42016 -0.035355014 -0.030645965 -0.083283442 0.0078643654 -338.42016 0 961600 -338.42016 -338.42016 -0.0012480247 0.0035642873 -0.00473644 -0.0025719214 -338.42016 0 961700 -338.42016 -338.42016 0.0083161531 0.0095171008 0.0092751741 0.0061561844 -338.42016 0 961800 -338.42016 -338.42016 0.0032525016 0.0042219708 0.0042822807 0.0012532534 -338.42016 0 961900 -338.42016 -338.42016 0.0011020031 0.0018511317 0.0016456676 -0.00019078996 -338.42016 0 962000 -338.42016 -338.42016 0.00032087685 0.00060522125 0.00047088183 -0.00011347252 -338.42016 0 962100 -338.42016 -338.42016 2.2991028e-07 -2.2191871e-08 1.2572523e-06 -5.4532962e-07 -338.42016 0 962200 -338.42016 -338.42016 6.5818999e-08 1.4791762e-07 -2.670295e-08 7.6242321e-08 -338.42016 0 962225 -338.42016 -338.42016 -1.7441348e-08 8.3992313e-10 -3.5214354e-08 -1.7949613e-08 -338.42016 0 Loop time of 46.8177 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.413805499 -338.420155589 -338.420155589 Force two-norm initial, final = 1.25828 5.13939e-11 Force max component initial, final = 1.15991 4.1856e-11 Final line search alpha, max atom move = 1 4.1856e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.734 | 42.734 | 42.734 | 0.0 | 91.28 Neigh | 1.2083 | 1.2083 | 1.2083 | 0.0 | 2.58 Comm | 0.94966 | 0.94966 | 0.94966 | 0.0 | 2.03 Output | 0.017136 | 0.017136 | 0.017136 | 0.0 | 0.04 Modify | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.05 Other | | 1.885 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 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 : 962225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962225 -338.27145 -338.27145 189.90115 -289.58589 -131.05833 990.34768 -338.27145 0 962300 -338.27761 -338.27761 5.9271562 -8.4988351 18.449612 7.8306911 -338.27761 0 962400 -338.27777 -338.27777 -3.2633596 -7.6265341 -3.6435192 1.4799745 -338.27777 0 962500 -338.27777 -338.27777 0.66220171 0.04873521 0.26862344 1.6692465 -338.27777 0 962600 -338.27777 -338.27777 0.025707296 -0.3457183 0.35892886 0.06391133 -338.27777 0 962700 -338.27777 -338.27777 -0.23969702 -0.1342387 -0.39449151 -0.19036085 -338.27777 0 962800 -338.27777 -338.27777 -0.086992263 -0.061322593 -0.17106629 -0.028587907 -338.27777 0 962900 -338.27777 -338.27777 0.012909929 -0.032109375 0.0064669448 0.064372217 -338.27777 0 963000 -338.27777 -338.27777 0.0076182734 0.0074917593 0.007727029 0.007636032 -338.27777 0 963100 -338.27777 -338.27777 0.00045397181 0.00069451644 1.9140799e-05 0.00064825818 -338.27777 0 963200 -338.27777 -338.27777 -9.3775098e-06 -0.00024344434 -2.6672829e-05 0.00024198464 -338.27777 0 963300 -338.27777 -338.27777 3.5914774e-07 3.0746514e-06 1.7439003e-06 -3.7411085e-06 -338.27777 0 963400 -338.27777 -338.27777 -7.1247416e-09 -6.894529e-09 -1.0198996e-08 -4.2807001e-09 -338.27777 0 963500 -338.27777 -338.27777 2.542611e-09 8.5220408e-09 1.6893307e-10 -1.0631408e-09 -338.27777 0 963562 -338.27777 -338.27777 -6.1768163e-10 -1.2341397e-09 5.6093064e-10 -1.1798359e-09 -338.27777 0 Loop time of 49.8411 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.271448386 -338.277769966 -338.277769966 Force two-norm initial, final = 1.28177 2.53793e-12 Force max component initial, final = 1.17712 1.4677e-12 Final line search alpha, max atom move = 1 1.4677e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.672 | 45.672 | 45.672 | 0.0 | 91.64 Neigh | 1.138 | 1.138 | 1.138 | 0.0 | 2.28 Comm | 0.83741 | 0.83741 | 0.83741 | 0.0 | 1.68 Output | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.00 Modify | 0.003386 | 0.003386 | 0.003386 | 0.0 | 0.01 Other | | 2.189 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 963562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963562 -338.13604 -338.13604 181.21102 -311.18451 -103.97858 958.79616 -338.13604 0 963600 -338.14136 -338.14136 -7.1513184 -18.755561 14.30625 -17.004644 -338.14136 0 963700 -338.1418 -338.1418 -0.10652688 2.5775776 -4.7888935 1.8917353 -338.1418 0 963800 -338.14181 -338.14181 -0.86577305 -1.9683855 -1.4794976 0.850564 -338.14181 0 963900 -338.14181 -338.14181 -0.70179958 -2.1346347 0.25004801 -0.22081207 -338.14181 0 964000 -338.14181 -338.14181 0.07339749 -0.065940041 0.10959581 0.1765367 -338.14181 0 964100 -338.14181 -338.14181 0.0057139768 -0.0081317487 0.020709075 0.0045646041 -338.14181 0 964200 -338.14181 -338.14181 0.0025290135 0.0037099868 0.0043292987 -0.00045224507 -338.14181 0 964300 -338.14181 -338.14181 7.7774622e-06 -1.1203404e-05 1.4292977e-05 2.0242814e-05 -338.14181 0 964400 -338.14181 -338.14181 1.565697e-08 9.841718e-09 3.8870992e-08 -1.7418004e-09 -338.14181 0 964456 -338.14181 -338.14181 -7.7769848e-09 -1.4278354e-08 -4.4427306e-10 -8.6083271e-09 -338.14181 0 Loop time of 33.4579 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.136036567 -338.141806515 -338.141806515 Force two-norm initial, final = 1.24782 2.77693e-11 Force max component initial, final = 1.13996 1.69856e-11 Final line search alpha, max atom move = 1 1.69856e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.348 | 30.348 | 30.348 | 0.0 | 90.70 Neigh | 0.92202 | 0.92202 | 0.92202 | 0.0 | 2.76 Comm | 0.57797 | 0.57797 | 0.57797 | 0.0 | 1.73 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.01 Other | | 1.607 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 964456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964456 -338.12956 -338.12956 16.38392 -1.4175285 -34.211547 84.780836 -338.12956 0 964500 -338.1296 -338.1296 -0.53136382 3.7434931 -8.0760173 2.7384327 -338.1296 0 964600 -338.12961 -338.12961 -0.016991696 0.21392359 -0.028238321 -0.23666035 -338.12961 0 964700 -338.12961 -338.12961 0.12000128 0.059278193 0.12983301 0.17089263 -338.12961 0 964800 -338.12961 -338.12961 0.029017493 -0.041456046 0.042696751 0.085811775 -338.12961 0 964897 -338.12961 -338.12961 -0.00022251318 0.0029290312 0.004985569 -0.0085821397 -338.12961 0 Loop time of 16.2157 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.12955962 -338.129605345 -338.129605345 Force two-norm initial, final = 0.112351 1.98459e-05 Force max component initial, final = 0.10083 1.02066e-05 Final line search alpha, max atom move = 1 1.02066e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.072 | 15.072 | 15.072 | 0.0 | 92.95 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.07 Comm | 0.30218 | 0.30218 | 0.30218 | 0.0 | 1.86 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.01 Other | | 0.8283 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964897 -337.99902 -337.99902 167.37127 -309.37062 -84.211981 895.69641 -337.99902 0 964900 -338.00119 -338.00119 -459.28249 -35.90482 -1209.2979 -132.64472 -338.00119 0 965000 -338.00388 -338.00388 -4.1197799 -53.750208 11.262251 30.128617 -338.00388 0 965100 -338.00394 -338.00394 -0.23022349 -0.38960907 0.59675126 -0.89781266 -338.00394 0 965200 -338.00394 -338.00394 -0.14373404 -0.071980885 0.21710064 -0.57632188 -338.00394 0 965300 -338.00394 -338.00394 0.1287152 0.25091155 0.0062911203 0.12894294 -338.00394 0 965400 -338.00394 -338.00394 0.029129796 0.024017726 -0.00047636757 0.06384803 -338.00394 0 965500 -338.00394 -338.00394 0.0016750468 0.0054028559 -0.0049907124 0.004612997 -338.00394 0 965600 -338.00394 -338.00394 -0.00077582208 0.00017817455 -0.002801399 0.00029575819 -338.00394 0 965700 -338.00394 -338.00394 -4.1076426e-07 8.968474e-07 7.6607571e-07 -2.8952159e-06 -338.00394 0 965800 -338.00394 -338.00394 3.2540669e-08 1.4447539e-08 7.670939e-08 6.4650785e-09 -338.00394 0 965888 -338.00394 -338.00394 3.9749142e-09 3.2533816e-09 3.2894591e-09 5.3819017e-09 -338.00394 0 Loop time of 38.2507 on 1 procs for 991 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 = -337.999015165 -338.003939415 -338.003939415 Force two-norm initial, final = 1.17079 1.03607e-11 Force max component initial, final = 1.06528 6.3998e-12 Final line search alpha, max atom move = 1 6.3998e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.843 | 34.843 | 34.843 | 0.0 | 91.09 Neigh | 0.99954 | 0.99954 | 0.99954 | 0.0 | 2.61 Comm | 0.64918 | 0.64918 | 0.64918 | 0.0 | 1.70 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.01 Other | | 1.756 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 965888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965888 -337.88948 -337.88948 149.92708 -286.4927 -62.543986 798.81793 -337.88948 0 965900 -337.89257 -337.89257 -99.642326 -165.12144 -81.570141 -52.235396 -337.89257 0 966000 -337.89329 -337.89329 -23.187184 -11.435905 -49.065601 -9.0600469 -337.89329 0 966100 -337.89331 -337.89331 -0.62491969 -1.4211328 -0.25026999 -0.20335624 -337.89331 0 966200 -337.89331 -337.89331 -1.1899593 -0.98436945 -0.78529207 -1.8002163 -337.89331 0 966300 -337.89331 -337.89331 -0.01169684 0.0095141437 -0.0067807926 -0.037823871 -337.89331 0 966396 -337.89331 -337.89331 -0.006948005 -0.021770463 -0.032053366 0.032979815 -337.89331 0 Loop time of 20.8812 on 1 procs for 508 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 = -337.889479663 -337.89330732 -337.89330732 Force two-norm initial, final = 1.04649 6.33287e-05 Force max component initial, final = 0.950333 3.92298e-05 Final line search alpha, max atom move = 1 3.92298e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 87.25 Neigh | 1.165 | 1.165 | 1.165 | 0.0 | 5.58 Comm | 0.36074 | 0.36074 | 0.36074 | 0.0 | 1.73 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.01 Other | | 1.134 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 966396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966396 -337.79759 -337.79759 125.54695 -251.47936 -45.867511 673.98772 -337.79759 0 966400 -337.79928 -337.79928 172.1743 422.5791 -198.25993 292.20374 -337.79928 0 966500 -337.80028 -337.80028 4.0076385 14.32301 2.3522534 -4.6523478 -337.80028 0 966600 -337.80029 -337.80029 0.059194969 0.52733578 0.33846289 -0.68821376 -337.80029 0 966700 -337.8003 -337.8003 0.67292633 0.43358156 -0.26382277 1.8490202 -337.8003 0 966800 -337.8003 -337.8003 -0.039858241 -0.18192585 0.11495434 -0.052603208 -337.8003 0 966900 -337.8003 -337.8003 0.051365275 0.19147118 -0.040523438 0.0031480824 -337.8003 0 967000 -337.8003 -337.8003 0.038472587 0.062164363 0.0067381627 0.046515234 -337.8003 0 967100 -337.8003 -337.8003 0.01200849 -0.018192794 0.060012661 -0.0057943955 -337.8003 0 967200 -337.8003 -337.8003 -0.0003853989 -0.00056149433 -0.0015040491 0.0009093467 -337.8003 0 967204 -337.8003 -337.8003 0.00019788791 0.00031465796 -0.0013108162 0.001589822 -337.8003 0 Loop time of 32.343 on 1 procs for 808 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 = -337.797593566 -337.800295275 -337.800295275 Force two-norm initial, final = 0.886211 2.75042e-06 Force max component initial, final = 0.802034 1.89166e-06 Final line search alpha, max atom move = 1 1.89166e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.344 | 29.344 | 29.344 | 0.0 | 90.73 Neigh | 0.92427 | 0.92427 | 0.92427 | 0.0 | 2.86 Comm | 0.56189 | 0.56189 | 0.56189 | 0.0 | 1.74 Output | 0.041415 | 0.041415 | 0.041415 | 0.0 | 0.13 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.07 Other | | 1.449 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 967204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967204 -337.72506 -337.72506 99.458367 -203.9407 -32.527853 534.84365 -337.72506 0 967300 -337.72674 -337.72674 1.8280585 1.6723731 1.6251152 2.1866872 -337.72674 0 967400 -337.72676 -337.72676 -0.15679029 -0.22106257 -1.2158356 0.96652727 -337.72676 0 967500 -337.72676 -337.72676 0.21837739 0.40141151 0.076091106 0.17762956 -337.72676 0 967600 -337.72676 -337.72676 0.099978777 -0.06317267 -0.12197935 0.48508835 -337.72676 0 967700 -337.72676 -337.72676 -0.022036208 -0.035956027 -0.047541388 0.017388792 -337.72676 0 967800 -337.72676 -337.72676 0.0025323533 0.018165477 -0.026860789 0.016292372 -337.72676 0 967900 -337.72676 -337.72676 0.0038523442 0.037846353 0.021270387 -0.047559707 -337.72676 0 968000 -337.72676 -337.72676 -0.0026949883 -0.002257835 -0.0035958827 -0.0022312472 -337.72676 0 968100 -337.72676 -337.72676 -0.00076624085 -0.00048362451 -0.001035328 -0.00077977004 -337.72676 0 968200 -337.72676 -337.72676 -0.00056830736 -0.001330854 9.4952254e-05 -0.00046902029 -337.72676 0 968216 -337.72676 -337.72676 -0.00032561733 -0.00096257184 0.00022266624 -0.00023694639 -337.72676 0 Loop time of 39.8707 on 1 procs for 1012 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 = -337.725064975 -337.726755403 -337.726755403 Force two-norm initial, final = 0.704678 1.80852e-06 Force max component initial, final = 0.636596 1.14606e-06 Final line search alpha, max atom move = 1 1.14606e-06 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.594 | 36.594 | 36.594 | 0.0 | 91.78 Neigh | 0.7344 | 0.7344 | 0.7344 | 0.0 | 1.84 Comm | 0.68838 | 0.68838 | 0.68838 | 0.0 | 1.73 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.06 Other | | 1.83 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968216 -337.67307 -337.67307 71.52789 -148.66754 -21.272367 384.52358 -337.67307 0 968300 -337.67393 -337.67393 -3.0999959 8.4527313 -6.777995 -10.974724 -337.67393 0 968400 -337.67394 -337.67394 -0.31921652 -2.5428374 0.66967487 0.91551294 -337.67394 0 968500 -337.67394 -337.67394 0.43058814 -0.84527543 -0.34307522 2.4801151 -337.67394 0 968600 -337.67394 -337.67394 -0.13407124 -0.2237877 -0.16190888 -0.016517139 -337.67394 0 968700 -337.67394 -337.67394 -0.24169001 -0.30756924 -0.16012466 -0.25737612 -337.67394 0 968800 -337.67394 -337.67394 0.014522532 0.0031698202 -0.0067039937 0.04710177 -337.67394 0 968900 -337.67394 -337.67394 0.0037590247 -0.0013985628 -0.0082130563 0.020888693 -337.67394 0 968916 -337.67394 -337.67394 0.048259073 0.0551253 0.077017707 0.012634212 -337.67394 0 Loop time of 28.0245 on 1 procs for 700 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 = -337.673066956 -337.67394228 -337.67394228 Force two-norm initial, final = 0.50736 0.000114626 Force max component initial, final = 0.457761 9.16951e-05 Final line search alpha, max atom move = 1 9.16951e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.418 | 25.418 | 25.418 | 0.0 | 90.70 Neigh | 0.86063 | 0.86063 | 0.86063 | 0.0 | 3.07 Comm | 0.42976 | 0.42976 | 0.42976 | 0.0 | 1.53 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.01 Other | | 1.314 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 968916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968916 -337.64237 -337.64237 42.052231 -91.07704 -9.853984 227.08772 -337.64237 0 969000 -337.64267 -337.64267 -4.6940939 -3.4079493 -9.5933463 -1.0809861 -337.64267 0 969100 -337.64268 -337.64268 -0.083631751 -0.49102686 1.1163447 -0.87621306 -337.64268 0 969200 -337.64268 -337.64268 0.9077602 0.67274555 1.7177133 0.33282177 -337.64268 0 969300 -337.64268 -337.64268 -0.10956787 0.51767713 -0.48096154 -0.36541921 -337.64268 0 969400 -337.64268 -337.64268 -0.0067966754 -0.060442761 0.017482092 0.022570643 -337.64268 0 969482 -337.64268 -337.64268 -0.015782529 -0.010144827 -0.028647156 -0.0085556043 -337.64268 0 Loop time of 22.4135 on 1 procs for 566 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 = -337.642366207 -337.64267955 -337.64267955 Force two-norm initial, final = 0.301086 3.91549e-05 Force max component initial, final = 0.270375 3.41097e-05 Final line search alpha, max atom move = 1 3.41097e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.727 | 20.727 | 20.727 | 0.0 | 92.48 Neigh | 0.4412 | 0.4412 | 0.4412 | 0.0 | 1.97 Comm | 0.40561 | 0.40561 | 0.40561 | 0.0 | 1.81 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0021706 | 0.0021706 | 0.0021706 | 0.0 | 0.01 Other | | 0.8373 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969482 -337.63337 -337.63337 13.035385 -26.883282 -1.7981766 67.787614 -337.63337 0 969500 -337.6334 -337.6334 -0.94971994 0.047741394 0.95260928 -3.8495105 -337.6334 0 969600 -337.6334 -337.6334 -0.31967962 2.1552746 -1.7262222 -1.3880913 -337.6334 0 969700 -337.63341 -337.63341 0.36709202 1.4849023 -0.16485869 -0.21876751 -337.63341 0 969800 -337.63341 -337.63341 0.16016582 -0.26384044 0.13312457 0.61121334 -337.63341 0 969900 -337.63341 -337.63341 0.050677963 0.0059844516 0.083978383 0.062071053 -337.63341 0 969981 -337.63341 -337.63341 -0.0087708953 -0.005169993 -0.045168296 0.024025603 -337.63341 0 Loop time of 19.6277 on 1 procs for 499 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 = -337.633366824 -337.633405268 -337.633405268 Force two-norm initial, final = 0.0907238 8.57177e-05 Force max component initial, final = 0.0807155 5.37833e-05 Final line search alpha, max atom move = 1 5.37833e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 92.95 Neigh | 0.23108 | 0.23108 | 0.23108 | 0.0 | 1.18 Comm | 0.29503 | 0.29503 | 0.29503 | 0.0 | 1.50 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.01 Other | | 0.8562 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969981 -337.6462 -337.6462 -16.903829 35.08474 6.4152728 -92.211499 -337.6462 0 970000 -337.64625 -337.64625 0.50147076 4.8106744 9.156982 -12.463244 -337.64625 0 970100 -337.64626 -337.64626 0.30665858 1.0184577 -0.42959747 0.33111553 -337.64626 0 970200 -337.64626 -337.64626 -0.1954806 -0.84064495 0.054071389 0.20013176 -337.64626 0 970300 -337.64626 -337.64626 0.12203962 0.29605815 -0.11119172 0.18125242 -337.64626 0 970400 -337.64626 -337.64626 -0.034531505 0.02694706 -0.060860306 -0.069681269 -337.64626 0 970465 -337.64626 -337.64626 0.010601347 -0.0080510166 0.047454817 -0.0075997608 -337.64626 0 Loop time of 19.0761 on 1 procs for 484 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.646199915 -337.646261913 -337.646261913 Force two-norm initial, final = 0.122313 7.43033e-05 Force max component initial, final = 0.1098 5.6505e-05 Final line search alpha, max atom move = 1 5.6505e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 92.78 Neigh | 0.24809 | 0.24809 | 0.24809 | 0.0 | 1.30 Comm | 0.33029 | 0.33029 | 0.33029 | 0.0 | 1.73 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.7971 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 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 : 970465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970465 -337.68069 -337.68069 -45.953519 96.410038 13.805988 -248.07658 -337.68069 0 970500 -337.68104 -337.68104 -9.2813816 26.57025 -15.300919 -39.113476 -337.68104 0 970600 -337.68107 -337.68107 -1.2108842 -4.7491218 3.150873 -2.034404 -337.68107 0 970700 -337.68107 -337.68107 -0.10282269 -0.40482241 -0.88584808 0.98220243 -337.68107 0 970800 -337.68107 -337.68107 -0.02108555 0.05706308 -0.039137969 -0.081181761 -337.68107 0 970900 -337.68107 -337.68107 0.010345062 0.10144357 -0.13325818 0.062849797 -337.68107 0 971000 -337.68107 -337.68107 0.0018515263 -0.0030647986 0.0047126172 0.0039067603 -337.68107 0 971085 -337.68107 -337.68107 -0.0013073253 -0.0020934657 -0.0017933668 -3.5143461e-05 -337.68107 0 Loop time of 23.3608 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.680690143 -337.681069248 -337.681069248 Force two-norm initial, final = 0.327659 4.11464e-06 Force max component initial, final = 0.295385 2.49233e-06 Final line search alpha, max atom move = 1 2.49233e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.502 | 21.502 | 21.502 | 0.0 | 92.05 Neigh | 0.50423 | 0.50423 | 0.50423 | 0.0 | 2.16 Comm | 0.39287 | 0.39287 | 0.39287 | 0.0 | 1.68 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.9593 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 971085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971085 -337.73635 -337.73635 -72.769787 154.26502 23.548148 -396.12253 -337.73635 0 971100 -337.73711 -337.73711 -1.744822 -39.649563 10.299497 24.1156 -337.73711 0 971200 -337.73731 -337.73731 4.8397879 5.7494213 -4.1655266 12.935469 -337.73731 0 971300 -337.73732 -337.73732 -1.3409989 -2.6700866 -0.96719392 -0.38571626 -337.73732 0 971400 -337.73732 -337.73732 0.90684905 -0.25926189 1.7204004 1.2594086 -337.73732 0 971500 -337.73732 -337.73732 0.4001347 -0.22462432 0.69149804 0.73353038 -337.73732 0 971600 -337.73732 -337.73732 0.0701118 -0.12954494 0.30974762 0.030132721 -337.73732 0 971700 -337.73732 -337.73732 0.024039888 0.015812971 0.046774712 0.0095319803 -337.73732 0 971800 -337.73732 -337.73732 -0.0017950407 0.001884663 -0.0016423717 -0.0056274134 -337.73732 0 971900 -337.73732 -337.73732 -0.0010392451 3.0645883e-05 -0.002395261 -0.00075312008 -337.73732 0 972000 -337.73732 -337.73732 -0.0023951994 -0.0036610487 -0.0069987057 0.0034741563 -337.73732 0 972049 -337.73732 -337.73732 0.00069533512 -5.6386007e-05 0.0032356217 -0.0010932303 -337.73732 0 Loop time of 36.0138 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.736353326 -337.737319478 -337.737319478 Force two-norm initial, final = 0.523228 4.7039e-06 Force max component initial, final = 0.471623 3.85195e-06 Final line search alpha, max atom move = 1 3.85195e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.113 | 33.113 | 33.113 | 0.0 | 91.95 Neigh | 0.58945 | 0.58945 | 0.58945 | 0.0 | 1.64 Comm | 0.63654 | 0.63654 | 0.63654 | 0.0 | 1.77 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.06 Other | | 1.651 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972049 -337.81236 -337.81236 -99.090679 203.97581 34.134783 -535.38263 -337.81236 0 972100 -337.81402 -337.81402 -10.19724 13.635363 -17.179894 -27.04719 -337.81402 0 972200 -337.81414 -337.81414 -0.096086892 0.39799728 -0.5463625 -0.13989546 -337.81414 0 972300 -337.81415 -337.81415 -0.062773839 -0.41162358 0.020152409 0.20314966 -337.81415 0 972400 -337.81415 -337.81415 0.081266867 0.021529904 -0.037619576 0.25989027 -337.81415 0 972500 -337.81415 -337.81415 -0.043593341 0.12535075 -0.073451966 -0.18267881 -337.81415 0 972600 -337.81415 -337.81415 -0.058174649 -0.05529409 -0.050231428 -0.068998428 -337.81415 0 972700 -337.81415 -337.81415 -0.00078442409 -0.017997004 -0.0070411763 0.022684908 -337.81415 0 972800 -337.81415 -337.81415 -0.00013651236 0.0015741552 -0.00066052237 -0.0013231699 -337.81415 0 972900 -337.81415 -337.81415 2.4665154e-06 2.3738922e-06 2.143082e-06 2.8825719e-06 -337.81415 0 972996 -337.81415 -337.81415 -3.9824786e-09 -6.4223766e-09 3.1573831e-09 -8.6824424e-09 -337.81415 0 Loop time of 35.7011 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.812362215 -337.814145745 -337.814145745 Force two-norm initial, final = 0.705347 1.36996e-11 Force max component initial, final = 0.637338 1.03368e-11 Final line search alpha, max atom move = 1 1.03368e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.218 | 32.218 | 32.218 | 0.0 | 90.24 Neigh | 1.0462 | 1.0462 | 1.0462 | 0.0 | 2.93 Comm | 0.5599 | 0.5599 | 0.5599 | 0.0 | 1.57 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.01 Other | | 1.874 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972996 -337.90744 -337.90744 -122.04125 246.43787 47.043556 -659.60518 -337.90744 0 973000 -337.90908 -337.90908 368.93015 368.14201 486.20669 252.44174 -337.90908 0 973100 -337.91018 -337.91018 -5.3635159 1.8160892 -22.959363 5.0527267 -337.91018 0 973200 -337.9102 -337.9102 -1.0197104 0.33625902 -1.1188154 -2.2765748 -337.9102 0 973300 -337.9102 -337.9102 -0.17106114 -0.40081397 0.1818645 -0.29423395 -337.9102 0 973400 -337.9102 -337.9102 -0.017972722 -0.036547551 0.0045553879 -0.021926003 -337.9102 0 973500 -337.9102 -337.9102 -0.0002951605 -0.00025410509 -0.00029181261 -0.00033956379 -337.9102 0 973600 -337.9102 -337.9102 -8.2321467e-06 1.8215493e-05 -4.3951545e-06 -3.8516778e-05 -337.9102 0 973700 -337.9102 -337.9102 -5.2537219e-07 1.1525493e-06 -1.156737e-06 -1.5719288e-06 -337.9102 0 973800 -337.9102 -337.9102 1.4271228e-08 -1.2587192e-08 3.9946333e-08 1.5454544e-08 -337.9102 0 973841 -337.9102 -337.9102 4.8428436e-09 9.3711077e-10 6.0363036e-09 7.5551165e-09 -337.9102 0 Loop time of 31.8707 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.907441196 -337.910204834 -337.910204834 Force two-norm initial, final = 0.867516 1.33157e-11 Force max component initial, final = 0.78507 8.9932e-12 Final line search alpha, max atom move = 1 8.9932e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 91.17 Neigh | 0.86422 | 0.86422 | 0.86422 | 0.0 | 2.71 Comm | 0.74759 | 0.74759 | 0.74759 | 0.0 | 2.35 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.0022137 | 0.0022137 | 0.0022137 | 0.0 | 0.01 Other | | 1.2 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 973841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973841 -338.01973 -338.01973 -143.62397 274.50149 63.447558 -768.82095 -338.01973 0 973900 -338.02337 -338.02337 1.2598088 -13.319757 17.027071 0.072112706 -338.02337 0 974000 -338.02355 -338.02355 -0.10554623 -0.054507392 -0.93168029 0.66954899 -338.02355 0 974100 -338.02356 -338.02356 -0.58169902 -0.13441613 -0.47761639 -1.1330645 -338.02356 0 974200 -338.02356 -338.02356 -2.6510538e-05 -0.051052294 -0.046791639 0.097764402 -338.02356 0 974300 -338.02356 -338.02356 -0.028022377 -0.015620012 0.01549499 -0.083942108 -338.02356 0 974400 -338.02356 -338.02356 0.073177281 0.056306752 0.045479505 0.11774559 -338.02356 0 974500 -338.02356 -338.02356 0.011114847 0.040713492 0.09544695 -0.1028159 -338.02356 0 974600 -338.02356 -338.02356 -0.0058253366 -0.040392074 0.054760928 -0.031844863 -338.02356 0 974700 -338.02356 -338.02356 -0.0032197759 -0.006598913 0.028327003 -0.031387418 -338.02356 0 974800 -338.02356 -338.02356 -0.0012621847 0.00043559769 -0.0026602943 -0.0015618576 -338.02356 0 974900 -338.02356 -338.02356 -0.00020435883 0.0050662308 -0.001215326 -0.0044639812 -338.02356 0 975000 -338.02356 -338.02356 -2.0994389e-08 -1.627696e-06 5.218136e-07 1.0428993e-06 -338.02356 0 975091 -338.02356 -338.02356 1.167559e-09 1.5248978e-08 -2.148727e-08 9.7409691e-09 -338.02356 0 Loop time of 46.628 on 1 procs for 1250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.019729637 -338.023555837 -338.023555837 Force two-norm initial, final = 1.00683 3.37412e-11 Force max component initial, final = 0.914851 2.55634e-11 Final line search alpha, max atom move = 1 2.55634e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.954 | 42.954 | 42.954 | 0.0 | 92.12 Neigh | 0.77938 | 0.77938 | 0.77938 | 0.0 | 1.67 Comm | 0.95004 | 0.95004 | 0.95004 | 0.0 | 2.04 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.00 Modify | 0.023585 | 0.023585 | 0.023585 | 0.0 | 0.05 Other | | 1.921 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975091 -338.14662 -338.14662 -159.25816 291.50057 81.933753 -851.20881 -338.14662 0 975100 -338.14995 -338.14995 -220.71378 -9.9761886 -337.07771 -315.08744 -338.14995 0 975200 -338.15136 -338.15136 1.0063262 -19.411599 7.879173 14.551405 -338.15136 0 975300 -338.15146 -338.15146 0.63125163 -0.64838504 0.92249013 1.6196498 -338.15146 0 975400 -338.15146 -338.15146 -0.56890168 -0.17286848 -0.67889491 -0.85494166 -338.15146 0 975500 -338.15146 -338.15146 0.6690635 0.99222274 0.37396348 0.64100428 -338.15146 0 975600 -338.15146 -338.15146 0.20562651 -0.0041015122 0.32089591 0.30008512 -338.15146 0 975692 -338.15146 -338.15146 -0.0059177621 -0.013355043 -0.010476986 0.0060787428 -338.15146 0 Loop time of 25.1855 on 1 procs for 601 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 = -338.146624842 -338.15145868 -338.15145868 Force two-norm initial, final = 1.11156 2.8563e-05 Force max component initial, final = 1.01262 1.58792e-05 Final line search alpha, max atom move = 1 1.58792e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 86.40 Neigh | 1.7088 | 1.7088 | 1.7088 | 0.0 | 6.78 Comm | 0.40734 | 0.40734 | 0.40734 | 0.0 | 1.62 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.09 Other | | 1.287 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 145 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 : 975692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975692 -338.28453 -338.28453 -174.11327 286.103 104.61074 -913.05355 -338.28453 0 975700 -338.2883 -338.2883 -15.732486 -52.841456 169.28389 -163.63989 -338.2883 0 975800 -338.29006 -338.29006 -37.272748 -32.317426 -17.859846 -61.640971 -338.29006 0 975900 -338.2902 -338.2902 -6.1354727 -8.2288083 -5.9683036 -4.2093063 -338.2902 0 976000 -338.29021 -338.29021 0.29302288 0.55684098 -1.3258879 1.6481156 -338.29021 0 976100 -338.29021 -338.29021 0.23832375 -0.503025 0.54349817 0.67449807 -338.29021 0 976200 -338.29021 -338.29021 -0.14083467 -0.49927197 0.25242241 -0.17565445 -338.29021 0 976300 -338.29021 -338.29021 -0.18219382 -0.28624404 -0.64332995 0.38299253 -338.29021 0 976400 -338.29021 -338.29021 -0.001226337 0.0040021532 0.0066390041 -0.014320168 -338.29021 0 976500 -338.29021 -338.29021 -0.00038181953 0.0026309801 -0.00071333621 -0.0030631025 -338.29021 0 976600 -338.29021 -338.29021 -0.0038808929 0.016871826 -0.019284104 -0.0092304006 -338.29021 0 976700 -338.29021 -338.29021 -0.00046260709 0.00057174603 0.00096994469 -0.002929512 -338.29021 0 976800 -338.29021 -338.29021 0.00083992983 0.00066003927 0.00075167412 0.0011080761 -338.29021 0 976861 -338.29021 -338.29021 -7.7266248e-08 -1.1510523e-07 -1.643904e-07 4.7696881e-08 -338.29021 0 Loop time of 47.0157 on 1 procs for 1169 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 = -338.284532492 -338.29020764 -338.29020764 Force two-norm initial, final = 1.18468 6.66088e-10 Force max component initial, final = 1.08588 1.95456e-10 Final line search alpha, max atom move = 1 1.95456e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 90.98 Neigh | 1.4512 | 1.4512 | 1.4512 | 0.0 | 3.09 Comm | 0.75382 | 0.75382 | 0.75382 | 0.0 | 1.60 Output | 0.021149 | 0.021149 | 0.021149 | 0.0 | 0.04 Modify | 0.0039611 | 0.0039611 | 0.0039611 | 0.0 | 0.01 Other | | 2.01 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976861 -338.4288 -338.4288 -178.99233 262.30719 132.9168 -932.20097 -338.4288 0 976900 -338.43453 -338.43453 14.997736 48.305011 35.091535 -38.403337 -338.43453 0 977000 -338.43494 -338.43494 2.8744537 2.5818354 2.452342 3.5891838 -338.43494 0 977100 -338.43494 -338.43494 0.83360468 0.41069971 1.4533968 0.63671753 -338.43494 0 977200 -338.43494 -338.43494 0.22951514 0.34431427 0.2613792 0.082851955 -338.43494 0 977300 -338.43494 -338.43494 0.2379071 0.33382835 0.13354377 0.24634919 -338.43494 0 977400 -338.43494 -338.43494 0.11284675 -0.10420227 0.077671282 0.36507125 -338.43494 0 977500 -338.43494 -338.43494 0.10567332 0.086037988 0.13274599 0.098235995 -338.43494 0 977582 -338.43494 -338.43494 -0.0030309061 0.060280474 -0.060809807 -0.0085633855 -338.43494 0 Loop time of 29.2384 on 1 procs for 721 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 = -338.428803313 -338.434941965 -338.434941965 Force two-norm initial, final = 1.20428 0.000106195 Force max component initial, final = 1.10832 7.22773e-05 Final line search alpha, max atom move = 1 7.22773e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.422 | 26.422 | 26.422 | 0.0 | 90.37 Neigh | 1.1534 | 1.1534 | 1.1534 | 0.0 | 3.94 Comm | 0.43617 | 0.43617 | 0.43617 | 0.0 | 1.49 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.08 Other | | 1.204 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 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 : 977582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977582 -338.57351 -338.57351 -177.67915 217.8261 165.74091 -916.60445 -338.57351 0 977600 -338.5786 -338.5786 29.280428 158.13056 83.095254 -153.38453 -338.5786 0 977700 -338.57958 -338.57958 -9.9959275 -2.8867542 -10.924854 -16.176174 -338.57958 0 977800 -338.57963 -338.57963 -1.6035936 -2.6361894 1.3937296 -3.5683209 -338.57963 0 977900 -338.57963 -338.57963 -0.083448568 0.74597112 -1.234722 0.23840514 -338.57963 0 978000 -338.57963 -338.57963 0.015612974 0.026793124 0.043241779 -0.023195982 -338.57963 0 978100 -338.57963 -338.57963 0.0093938508 0.0029205591 0.0013270708 0.023933923 -338.57963 0 978200 -338.57963 -338.57963 0.0074843574 0.0081502738 0.011490201 0.0028125971 -338.57963 0 978300 -338.57963 -338.57963 5.0778162e-05 -7.6163998e-05 3.5520064e-05 0.00019297842 -338.57963 0 978400 -338.57963 -338.57963 -1.814211e-07 1.4402247e-07 -5.2726968e-07 -1.6101608e-07 -338.57963 0 978428 -338.57963 -338.57963 -3.1206468e-07 -3.0426826e-07 -2.7898121e-07 -3.5294456e-07 -338.57963 0 Loop time of 34.3137 on 1 procs for 846 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 = -338.573505927 -338.579626494 -338.579626494 Force two-norm initial, final = 1.17944 6.86767e-10 Force max component initial, final = 1.08944 4.19604e-10 Final line search alpha, max atom move = 1 4.19604e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.96 | 30.96 | 30.96 | 0.0 | 90.23 Neigh | 1.2023 | 1.2023 | 1.2023 | 0.0 | 3.50 Comm | 0.58323 | 0.58323 | 0.58323 | 0.0 | 1.70 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.00 Modify | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 0.01 Other | | 1.565 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 978428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978428 -338.71168 -338.71168 -166.68293 155.41452 203.06418 -858.5275 -338.71168 0 978500 -338.71706 -338.71706 5.8282613 1.1025936 4.7206103 11.66158 -338.71706 0 978600 -338.71721 -338.71721 2.299424 0.20971719 2.580308 4.1082468 -338.71721 0 978700 -338.71721 -338.71721 1.6819491 2.6709881 -0.08321895 2.4580783 -338.71721 0 978800 -338.71721 -338.71721 -0.13755479 -0.15017683 0.74925283 -1.0117404 -338.71721 0 978900 -338.71722 -338.71722 0.027199981 0.24580779 -0.24360036 0.079392508 -338.71722 0 979000 -338.71722 -338.71722 0.0044545633 -0.0014231188 0.016402964 -0.0016161555 -338.71722 0 979100 -338.71722 -338.71722 0.00065786068 -0.0019132886 0.0014394941 0.0024473765 -338.71722 0 979200 -338.71722 -338.71722 2.1213017e-06 7.4547012e-06 7.7197453e-06 -8.8105413e-06 -338.71722 0 979299 -338.71722 -338.71722 -2.358077e-08 -2.3722733e-08 -1.9585453e-08 -2.7434124e-08 -338.71722 0 Loop time of 35.0627 on 1 procs for 871 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 = -338.711675391 -338.717215153 -338.717215153 Force two-norm initial, final = 1.10507 5.51048e-11 Force max component initial, final = 1.02011 3.26063e-11 Final line search alpha, max atom move = 1 3.26063e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.169 | 32.169 | 32.169 | 0.0 | 91.75 Neigh | 0.83417 | 0.83417 | 0.83417 | 0.0 | 2.38 Comm | 0.63941 | 0.63941 | 0.63941 | 0.0 | 1.82 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.01 Other | | 1.417 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979299 -338.83582 -338.83582 -148.29807 68.54682 244.0122 -757.45323 -338.83582 0 979300 -338.83612 -338.83612 101.3924 79.663547 119.84354 104.67012 -338.83612 0 979400 -338.84018 -338.84018 -0.52985575 -11.680296 -17.967209 28.057938 -338.84018 0 979500 -338.84027 -338.84027 1.3171749 1.5357954 1.8409929 0.57473647 -338.84027 0 979600 -338.84027 -338.84027 -0.15617146 -0.47493673 -0.84479489 0.85121723 -338.84027 0 979700 -338.84027 -338.84027 -0.095134547 -0.5059822 0.31877177 -0.098193206 -338.84027 0 979800 -338.84027 -338.84027 0.25847791 0.42718131 -0.031150477 0.37940288 -338.84027 0 979900 -338.84027 -338.84027 -0.10087293 -0.23610149 -0.00078368163 -0.065733615 -338.84027 0 980000 -338.84027 -338.84027 -0.012711305 -0.12873878 -0.028131232 0.1187361 -338.84027 0 980100 -338.84027 -338.84027 0.0023348528 -0.00048637575 0.0050876086 0.0024033256 -338.84027 0 980133 -338.84027 -338.84027 -1.5824368e-06 6.2389782e-06 9.7463257e-06 -2.0732614e-05 -338.84027 0 Loop time of 34.1912 on 1 procs for 834 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 = -338.835819566 -338.840271445 -338.840271445 Force two-norm initial, final = 0.985192 5.16033e-08 Force max component initial, final = 0.899778 2.46346e-08 Final line search alpha, max atom move = 1 2.46346e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.563 | 30.563 | 30.563 | 0.0 | 89.39 Neigh | 1.4428 | 1.4428 | 1.4428 | 0.0 | 4.22 Comm | 0.70078 | 0.70078 | 0.70078 | 0.0 | 2.05 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.01 Other | | 1.482 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 980133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980133 -338.93881 -338.93881 -121.51884 -29.441161 284.39479 -619.51015 -338.93881 0 980200 -338.9417 -338.9417 3.7578891 -12.216161 18.081778 5.4080497 -338.9417 0 980300 -338.94187 -338.94187 -7.1659756 -0.19526033 -11.418435 -9.8842312 -338.94187 0 980400 -338.94188 -338.94188 1.1584751 2.0384865 -1.9082001 3.3451391 -338.94188 0 980500 -338.94188 -338.94188 0.67052162 0.49302108 1.3743958 0.14414797 -338.94188 0 980600 -338.94188 -338.94188 0.33368839 0.2748563 0.027248621 0.69896025 -338.94188 0 980700 -338.94188 -338.94188 -0.015193252 -0.10052555 -0.024413301 0.079359097 -338.94188 0 980800 -338.94188 -338.94188 -0.005710651 -0.02948756 -0.0078838674 0.020239475 -338.94188 0 980900 -338.94188 -338.94188 -0.00097789672 0.002039278 -0.0040623248 -0.00091064343 -338.94188 0 980991 -338.94188 -338.94188 2.094128e-06 -2.5545333e-06 6.6333281e-06 2.2035892e-06 -338.94188 0 Loop time of 34.8196 on 1 procs for 858 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 = -338.938806426 -338.941881303 -338.941881303 Force two-norm initial, final = 0.839473 9.38602e-09 Force max component initial, final = 0.735751 7.87482e-09 Final line search alpha, max atom move = 1 7.87482e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.506 | 31.506 | 31.506 | 0.0 | 90.48 Neigh | 1.3102 | 1.3102 | 1.3102 | 0.0 | 3.76 Comm | 0.70284 | 0.70284 | 0.70284 | 0.0 | 2.02 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 0.01 Other | | 1.298 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980991 -339.01506 -339.01506 -90.585808 -138.91304 321.16181 -454.0062 -339.01506 0 981000 -339.01626 -339.01626 35.730727 260.12215 -135.16832 -17.761647 -339.01626 0 981100 -339.01677 -339.01677 -30.694063 6.7276672 -82.773222 -16.036633 -339.01677 0 981200 -339.0168 -339.0168 1.5306961 1.5026473 1.2770569 1.8123842 -339.0168 0 981300 -339.0168 -339.0168 0.21040913 0.60883752 -0.035017931 0.057407795 -339.0168 0 981400 -339.0168 -339.0168 -0.095078537 -0.070153443 -0.038040668 -0.1770415 -339.0168 0 981500 -339.0168 -339.0168 -0.056383376 -0.0055510996 -0.010801738 -0.15279729 -339.0168 0 981600 -339.0168 -339.0168 -0.026775625 0.014987752 0.023349215 -0.11866384 -339.0168 0 981700 -339.0168 -339.0168 0.015313426 0.0053949362 -0.011885231 0.052430571 -339.0168 0 981800 -339.0168 -339.0168 0.00023598038 0.00050969544 -0.00014473805 0.00034298376 -339.0168 0 981900 -339.0168 -339.0168 -2.1047791e-06 2.9931328e-06 -4.6621053e-06 -4.6453649e-06 -339.0168 0 981953 -339.0168 -339.0168 1.1667645e-07 9.1088187e-08 1.2955832e-07 1.2938284e-07 -339.0168 0 Loop time of 38.7014 on 1 procs for 962 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 = -339.015062141 -339.016798631 -339.016798631 Force two-norm initial, final = 0.699769 2.89674e-10 Force max component initial, final = 0.539097 1.53775e-10 Final line search alpha, max atom move = 1 1.53775e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.076 | 35.076 | 35.076 | 0.0 | 90.63 Neigh | 1.0902 | 1.0902 | 1.0902 | 0.0 | 2.82 Comm | 0.67257 | 0.67257 | 0.67257 | 0.0 | 1.74 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.022991 | 0.022991 | 0.022991 | 0.0 | 0.06 Other | | 1.839 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 981953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981953 -339.0618 -339.0618 -56.001186 -241.94826 349.24349 -275.29879 -339.0618 0 982000 -339.06251 -339.06251 -24.108344 -37.717113 -20.027959 -14.57996 -339.06251 0 982100 -339.06254 -339.06254 0.54848475 0.84056405 -0.25820483 1.063095 -339.06254 0 982200 -339.06254 -339.06254 -0.3563288 -1.6197721 -0.29097847 0.84176419 -339.06254 0 982300 -339.06254 -339.06254 0.13222206 0.67453639 -0.82096553 0.5430953 -339.06254 0 982400 -339.06254 -339.06254 0.10132644 0.19027658 -0.11404397 0.22774671 -339.06254 0 982500 -339.06254 -339.06254 -0.0007098141 -0.066490946 -0.020458109 0.084819612 -339.06254 0 982600 -339.06254 -339.06254 -0.012624088 -0.019381606 -0.0089499057 -0.0095407524 -339.06254 0 982627 -339.06254 -339.06254 0.0053821814 0.011310493 0.0035042851 0.0013317656 -339.06254 0 Loop time of 26.8069 on 1 procs for 674 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 = -339.061802883 -339.062542656 -339.062542656 Force two-norm initial, final = 0.609425 2.11063e-05 Force max component initial, final = 0.414653 1.34309e-05 Final line search alpha, max atom move = 1 1.34309e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.62 | 24.62 | 24.62 | 0.0 | 91.84 Neigh | 0.58106 | 0.58106 | 0.58106 | 0.0 | 2.17 Comm | 0.39224 | 0.39224 | 0.39224 | 0.0 | 1.46 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.01 Other | | 1.212 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 982627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982627 -339.07969 -339.07969 -20.483543 -325.01356 367.66331 -104.10038 -339.07969 0 982700 -339.07993 -339.07993 -4.5948783 -2.4160311 -3.5399828 -7.8286211 -339.07993 0 982800 -339.07993 -339.07993 2.0231002 2.8676473 2.4108758 0.79077749 -339.07993 0 982900 -339.07993 -339.07993 0.30855325 -0.008885464 -0.036339346 0.97088455 -339.07993 0 983000 -339.07993 -339.07993 0.30009526 0.35963395 0.42879535 0.11185647 -339.07993 0 983100 -339.07993 -339.07993 0.30041305 0.39865374 0.28070294 0.22188248 -339.07993 0 983200 -339.07993 -339.07993 -0.034026988 -0.079539329 -0.074654787 0.052113152 -339.07993 0 983300 -339.07993 -339.07993 -0.055308226 -0.095649122 -0.09498197 0.024706415 -339.07993 0 983400 -339.07993 -339.07993 -0.02170682 -0.060708195 -0.057366225 0.052953959 -339.07993 0 983500 -339.07993 -339.07993 0.00095560261 -0.034186509 0.021712063 0.015341253 -339.07993 0 983600 -339.07993 -339.07993 -1.6032665e-05 2.9141313e-05 3.4990441e-05 -0.00011222975 -339.07993 0 983673 -339.07993 -339.07993 -5.7558194e-08 -4.9014846e-08 -1.0922559e-07 -1.4434143e-08 -339.07993 0 Loop time of 40.7203 on 1 procs for 1046 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 = -339.079685366 -339.079934455 -339.079934455 Force two-norm initial, final = 0.596961 1.53977e-10 Force max component initial, final = 0.436489 1.29619e-10 Final line search alpha, max atom move = 1 1.29619e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.567 | 37.567 | 37.567 | 0.0 | 92.26 Neigh | 0.31207 | 0.31207 | 0.31207 | 0.0 | 0.77 Comm | 0.87493 | 0.87493 | 0.87493 | 0.0 | 2.15 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0027497 | 0.0027497 | 0.0027497 | 0.0 | 0.01 Other | | 1.963 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76814 ave 76814 max 76814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76814 Ave neighs/atom = 662.19 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 : 983673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983673 -339.07266 -339.07266 9.0540305 -387.29855 369.83241 44.628227 -339.07266 0 983700 -339.07285 -339.07285 -5.3371011 -4.0482666 -8.9262008 -3.0368358 -339.07285 0 983800 -339.07285 -339.07285 -0.85367829 -1.0922375 0.52067565 -1.989473 -339.07285 0 983900 -339.07285 -339.07285 -0.11123616 -0.20283913 -0.52003749 0.38916814 -339.07285 0 984000 -339.07285 -339.07285 -0.058044174 0.23296924 -0.20699477 -0.200107 -339.07285 0 984100 -339.07285 -339.07285 -0.043060783 0.034187149 -0.054015411 -0.10935409 -339.07285 0 984200 -339.07285 -339.07285 0.00084181711 0.020563264 -0.017895564 -0.00014224901 -339.07285 0 984300 -339.07285 -339.07285 0.00022380914 -0.0084142004 -0.0052332473 0.014318875 -339.07285 0 984400 -339.07285 -339.07285 1.7607881e-05 -1.9267722e-05 2.883676e-05 4.3254605e-05 -339.07285 0 984417 -339.07285 -339.07285 6.6749331e-06 -1.2109041e-05 -1.2636947e-06 3.3397535e-05 -339.07285 0 Loop time of 28.9802 on 1 procs for 744 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 = -339.07265629 -339.072854232 -339.072854232 Force two-norm initial, final = 0.638303 1.43264e-06 Force max component initial, final = 0.459794 2.63274e-07 Final line search alpha, max atom move = 1 2.63274e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.118 | 27.118 | 27.118 | 0.0 | 93.57 Neigh | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.48 Comm | 0.5993 | 0.5993 | 0.5993 | 0.0 | 2.07 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.06 Other | | 1.105 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76814 ave 76814 max 76814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76814 Ave neighs/atom = 662.19 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 : 984417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984417 -339.0469 -339.0469 30.422685 -419.12129 355.89618 154.49317 -339.0469 0 984500 -339.04728 -339.04728 -11.309726 -8.324094 -20.586997 -5.0180876 -339.04728 0 984600 -339.04728 -339.04728 0.86715547 0.4285859 1.7179313 0.45494924 -339.04728 0 984700 -339.04728 -339.04728 0.13429869 0.11000259 0.081370427 0.21152305 -339.04728 0 984800 -339.04728 -339.04728 0.016374068 0.015212427 0.016533471 0.017376307 -339.04728 0 984900 -339.04728 -339.04728 -3.8620208e-06 -8.4049433e-05 -2.0621188e-05 9.3084558e-05 -339.04728 0 985000 -339.04728 -339.04728 -1.4491379e-07 8.9787358e-07 -1.0895646e-06 -2.430503e-07 -339.04728 0 985100 -339.04728 -339.04728 -1.8810673e-08 -9.6887343e-09 -2.26729e-08 -2.4070386e-08 -339.04728 0 985168 -339.04728 -339.04728 -2.6741775e-09 -1.0917525e-08 -6.3706154e-09 9.2656082e-09 -339.04728 0 Loop time of 29.4768 on 1 procs for 751 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 = -339.046897893 -339.047276279 -339.047276279 Force two-norm initial, final = 0.68048 1.95273e-11 Force max component initial, final = 0.497579 1.29672e-11 Final line search alpha, max atom move = 1 1.29672e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.811 | 26.811 | 26.811 | 0.0 | 90.96 Neigh | 0.40732 | 0.40732 | 0.40732 | 0.0 | 1.38 Comm | 0.62919 | 0.62919 | 0.62919 | 0.0 | 2.13 Output | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.07 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.08 Other | | 1.585 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76758 ave 76758 max 76758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76758 Ave neighs/atom = 661.707 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985168 -339.00956 -339.00956 43.701536 -419.32344 326.17576 224.25229 -339.00956 0 985200 -339.0101 -339.0101 14.369891 -9.1600485 8.2570612 44.01266 -339.0101 0 985300 -339.01013 -339.01013 6.4845843 4.7596032 4.0179646 10.676185 -339.01013 0 985400 -339.01013 -339.01013 0.16256941 0.6797569 -0.98783463 0.79578597 -339.01013 0 985500 -339.01013 -339.01013 -0.40649526 0.30428246 -1.2282848 -0.29548345 -339.01013 0 985600 -339.01013 -339.01013 -0.031641783 0.1316886 -0.19251086 -0.034103088 -339.01013 0 985700 -339.01013 -339.01013 0.016807113 0.025098736 -0.044398834 0.069721438 -339.01013 0 985800 -339.01013 -339.01013 -0.0023491935 0.0022992747 0.0014106485 -0.010757504 -339.01013 0 985852 -339.01013 -339.01013 0.0009648488 0.0010995586 0.0033326436 -0.0015376559 -339.01013 0 Loop time of 27.2494 on 1 procs for 684 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 = -339.009562773 -339.010126668 -339.010126668 Force two-norm initial, final = 0.689546 7.3277e-06 Force max component initial, final = 0.49784 3.95566e-06 Final line search alpha, max atom move = 1 3.95566e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.974 | 24.974 | 24.974 | 0.0 | 91.65 Neigh | 0.56592 | 0.56592 | 0.56592 | 0.0 | 2.08 Comm | 0.37929 | 0.37929 | 0.37929 | 0.0 | 1.39 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 1.328 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 985852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985852 -338.96762 -338.96762 51.871012 -389.71987 287.05252 258.28038 -338.96762 0 985900 -338.96824 -338.96824 -2.6672837 -5.374795 2.5112733 -5.1383294 -338.96824 0 986000 -338.96826 -338.96826 -0.750933 0.34848677 -0.86790767 -1.7333781 -338.96826 0 986100 -338.96826 -338.96826 0.0076438957 -0.0074248246 0.054272509 -0.023915997 -338.96826 0 986200 -338.96826 -338.96826 0.0017170642 -0.043177543 0.067694935 -0.019366199 -338.96826 0 986252 -338.96826 -338.96826 -0.0049530369 -0.011404304 0.0028054545 -0.0062602611 -338.96826 0 Loop time of 16.4093 on 1 procs for 400 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 = -338.967618044 -338.968258763 -338.968258763 Force two-norm initial, final = 0.657942 2.043e-05 Force max component initial, final = 0.462721 1.35466e-05 Final line search alpha, max atom move = 1 1.35466e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 89.31 Neigh | 0.63916 | 0.63916 | 0.63916 | 0.0 | 3.90 Comm | 0.4045 | 0.4045 | 0.4045 | 0.0 | 2.47 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.13 Other | | 0.689 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 986252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986252 -338.9272 -338.9272 52.06756 -334.39362 237.79269 252.80361 -338.9272 0 986300 -338.92774 -338.92774 13.460721 25.45497 -0.93052052 15.857713 -338.92774 0 986400 -338.92777 -338.92777 0.18910788 -0.74735049 -0.27686979 1.5915439 -338.92777 0 986500 -338.92777 -338.92777 0.35656111 0.75643838 0.50607664 -0.1928317 -338.92777 0 986600 -338.92777 -338.92777 0.015419037 0.24195139 0.21143619 -0.40713047 -338.92777 0 986700 -338.92777 -338.92777 0.010549995 -0.0062277686 0.0055650476 0.032312707 -338.92777 0 986800 -338.92777 -338.92777 -0.0025293984 -0.0073682842 -0.013532203 0.013312292 -338.92777 0 986900 -338.92777 -338.92777 4.9499221e-05 0.00022173872 0.00046167309 -0.00053491415 -338.92777 0 987000 -338.92777 -338.92777 5.1521094e-07 2.0669293e-05 -2.088158e-05 1.7579194e-06 -338.92777 0 987005 -338.92777 -338.92777 1.3076308e-08 -3.0052879e-06 3.2502409e-06 -2.0572404e-07 -338.92777 0 Loop time of 30.0045 on 1 procs for 753 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 = -338.927200503 -338.927767252 -338.927767252 Force two-norm initial, final = 0.57923 6.55046e-09 Force max component initial, final = 0.397063 3.85883e-09 Final line search alpha, max atom move = 1 3.85883e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.393 | 27.393 | 27.393 | 0.0 | 91.30 Neigh | 0.88931 | 0.88931 | 0.88931 | 0.0 | 2.96 Comm | 0.56194 | 0.56194 | 0.56194 | 0.0 | 1.87 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.063221 | 0.063221 | 0.063221 | 0.0 | 0.21 Other | | 1.097 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987005 -338.89317 -338.89317 43.043872 -263.95466 181.17351 211.91276 -338.89317 0 987100 -338.89356 -338.89356 1.9118076 5.5295783 -3.9348497 4.1406941 -338.89356 0 987200 -338.89356 -338.89356 0.67589727 1.2834392 -0.71837398 1.4626266 -338.89356 0 987300 -338.89357 -338.89357 0.027919748 0.46702046 -0.61440139 0.23114018 -338.89357 0 987400 -338.89357 -338.89357 -0.21638022 -0.049527012 -0.59060612 -0.0090075306 -338.89357 0 987500 -338.89357 -338.89357 -0.0040442889 0.038848805 0.045796865 -0.096778536 -338.89357 0 987600 -338.89357 -338.89357 0.0028716385 0.010996863 -0.012574883 0.010192936 -338.89357 0 987700 -338.89357 -338.89357 -0.048071385 0.035803242 -0.025870916 -0.15414648 -338.89357 0 987800 -338.89357 -338.89357 0.03930337 0.027546703 0.030252857 0.06011055 -338.89357 0 987900 -338.89357 -338.89357 0.00067241213 -0.0048082737 0.0013671564 0.0054583536 -338.89357 0 988000 -338.89357 -338.89357 0.00085507805 0.0013309208 -5.3194358e-05 0.0012875077 -338.89357 0 988100 -338.89357 -338.89357 3.8913119e-06 -0.00021383596 0.00022710589 -1.5959986e-06 -338.89357 0 988200 -338.89357 -338.89357 2.0770067e-07 3.1600446e-07 1.1661232e-07 1.9048523e-07 -338.89357 0 988278 -338.89357 -338.89357 -1.5934825e-10 3.7251371e-09 -1.0792973e-09 -3.1238845e-09 -338.89357 0 Loop time of 49.5251 on 1 procs for 1273 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 = -338.893174837 -338.893565317 -338.893565317 Force two-norm initial, final = 0.462124 1.06287e-11 Force max component initial, final = 0.313445 4.42487e-12 Final line search alpha, max atom move = 1 4.42487e-12 Iterations, force evaluations = 1273 2545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.679 | 45.679 | 45.679 | 0.0 | 92.23 Neigh | 0.4839 | 0.4839 | 0.4839 | 0.0 | 0.98 Comm | 0.95707 | 0.95707 | 0.95707 | 0.0 | 1.93 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.064643 | 0.064643 | 0.064643 | 0.0 | 0.13 Other | | 2.34 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 988278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988278 -338.86907 -338.86907 31.250687 -178.4548 119.65208 152.55479 -338.86907 0 988300 -338.86924 -338.86924 4.4844156 -6.0410899 20.327687 -0.83335069 -338.86924 0 988400 -338.86926 -338.86926 0.23193456 0.29651537 0.1879074 0.21138092 -338.86926 0 988500 -338.86926 -338.86926 -0.52055496 -0.19957145 -0.50096987 -0.86112356 -338.86926 0 988600 -338.86926 -338.86926 -0.019303783 -0.065129883 -0.023683974 0.030902509 -338.86926 0 988700 -338.86926 -338.86926 -0.027417705 -0.013832542 -0.019167754 -0.049252819 -338.86926 0 988800 -338.86926 -338.86926 -0.018671123 -0.016528885 -0.022914584 -0.0165699 -338.86926 0 988900 -338.86926 -338.86926 -0.00020975434 -0.00080528038 -0.00049967141 0.00067568878 -338.86926 0 988951 -338.86926 -338.86926 0.0015389425 0.0013843816 0.0018358364 0.0013966095 -338.86926 0 Loop time of 26.3437 on 1 procs for 673 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 = -338.86906831 -338.869264463 -338.869264463 Force two-norm initial, final = 0.317514 3.96961e-06 Force max component initial, final = 0.211927 2.18005e-06 Final line search alpha, max atom move = 1 2.18005e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.335 | 24.335 | 24.335 | 0.0 | 92.38 Neigh | 0.29823 | 0.29823 | 0.29823 | 0.0 | 1.13 Comm | 0.47303 | 0.47303 | 0.47303 | 0.0 | 1.80 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.018165 | 0.018165 | 0.018165 | 0.0 | 0.07 Other | | 1.219 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988951 -338.85716 -338.85716 14.145639 -87.494435 56.179406 73.751946 -338.85716 0 989000 -338.8572 -338.8572 2.0377281 3.9272771 3.9611586 -1.7752515 -338.8572 0 989100 -338.85721 -338.85721 -0.012935294 0.55352162 -0.12224609 -0.47008141 -338.85721 0 989200 -338.85721 -338.85721 0.13837069 -0.24490003 0.58312468 0.076887423 -338.85721 0 989300 -338.85721 -338.85721 0.22394457 0.15112309 0.067122936 0.45358769 -338.85721 0 989400 -338.85721 -338.85721 0.0033386105 -0.0014112721 0.013165206 -0.0017381027 -338.85721 0 989500 -338.85721 -338.85721 0.0016727012 0.00021766492 0.0016576583 0.0031427805 -338.85721 0 989600 -338.85721 -338.85721 0.00040131427 0.00010770823 -0.00016609264 0.0012623272 -338.85721 0 989609 -338.85721 -338.85721 -0.00079916963 -0.0019786836 -0.00054833141 0.00012950608 -338.85721 0 Loop time of 25.6246 on 1 procs for 658 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 = -338.857155472 -338.857205537 -338.857205537 Force two-norm initial, final = 0.15385 2.45179e-06 Force max component initial, final = 0.10391 2.35014e-06 Final line search alpha, max atom move = 1 2.35014e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.891 | 23.891 | 23.891 | 0.0 | 93.23 Neigh | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.75 Comm | 0.50094 | 0.50094 | 0.50094 | 0.0 | 1.95 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 1.04 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 989609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989609 -338.85849 -338.85849 -1.0324287 10.56595 -6.543228 -7.1200081 -338.85849 0 989700 -338.85849 -338.85849 -0.40303337 -0.10340841 -0.12190038 -0.98379132 -338.85849 0 989800 -338.85849 -338.85849 -0.3244757 -0.20372848 -0.065601299 -0.70409732 -338.85849 0 989900 -338.85849 -338.85849 0.2335745 0.11093686 0.33705508 0.25273156 -338.85849 0 990000 -338.85849 -338.85849 -0.0017022026 -0.0043814684 -0.0061318319 0.0054066925 -338.85849 0 990100 -338.85849 -338.85849 0.0080323705 0.01733437 0.016188922 -0.0094261798 -338.85849 0 990200 -338.85849 -338.85849 -0.00025188283 -0.00043818893 -0.00024635675 -7.1102816e-05 -338.85849 0 990300 -338.85849 -338.85849 2.9322267e-06 3.9725139e-06 3.8854939e-06 9.3867222e-07 -338.85849 0 990397 -338.85849 -338.85849 2.9460089e-09 -1.0304339e-09 -1.294578e-08 2.2814241e-08 -338.85849 0 Loop time of 30.4251 on 1 procs for 788 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.858489481 -338.858494169 -338.858494169 Force two-norm initial, final = 0.0191455 3.75471e-11 Force max component initial, final = 0.0125486 2.70953e-11 Final line search alpha, max atom move = 1 2.70953e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.332 | 28.332 | 28.332 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56197 | 0.56197 | 0.56197 | 0.0 | 1.85 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.06 Modify | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 0.01 Other | | 1.513 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990397 -338.87294 -338.87294 -18.23109 105.23719 -70.477522 -89.452938 -338.87294 0 990400 -338.87295 -338.87295 8.7163784 0.58413815 50.774327 -25.20933 -338.87295 0 990500 -338.87301 -338.87301 2.2575461 0.67321975 2.6592098 3.4402087 -338.87301 0 990600 -338.87301 -338.87301 0.88082165 1.0878774 1.6016677 -0.047080105 -338.87301 0 990700 -338.87301 -338.87301 0.35347401 0.27766287 0.68678742 0.09597174 -338.87301 0 990800 -338.87301 -338.87301 -0.1062555 -0.18102034 -0.030881221 -0.10686496 -338.87301 0 990900 -338.87301 -338.87301 0.00055510848 -0.0023354378 0.0055508793 -0.0015501161 -338.87301 0 991000 -338.87301 -338.87301 0.0011213814 0.0015661638 -0.00061067589 0.0024086562 -338.87301 0 991100 -338.87301 -338.87301 -0.00015026341 0.00077783988 -0.0010007173 -0.0002279128 -338.87301 0 991200 -338.87301 -338.87301 3.7233596e-08 5.9951031e-08 -3.0283802e-09 5.4778136e-08 -338.87301 0 991209 -338.87301 -338.87301 -3.2695853e-08 8.0435772e-08 4.0517252e-08 -2.1904058e-07 -338.87301 0 Loop time of 31.6721 on 1 procs for 812 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 = -338.872936157 -338.873008028 -338.873008028 Force two-norm initial, final = 0.187032 2.82227e-10 Force max component initial, final = 0.124984 2.60149e-10 Final line search alpha, max atom move = 1 2.60149e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.383 | 29.383 | 29.383 | 0.0 | 92.77 Neigh | 0.21131 | 0.21131 | 0.21131 | 0.0 | 0.67 Comm | 0.62304 | 0.62304 | 0.62304 | 0.0 | 1.97 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 0.01 Other | | 1.452 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 991209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991209 -338.89922 -338.89922 -33.123129 192.94088 -131.01224 -161.29803 -338.89922 0 991300 -338.89945 -338.89945 -1.2418212 -2.5169482 -0.29776675 -0.91074875 -338.89945 0 991400 -338.89945 -338.89945 -0.99391533 0.027362918 -1.4499781 -1.5591308 -338.89945 0 991500 -338.89945 -338.89945 0.023662061 1.0858719 -0.85307325 -0.16181247 -338.89945 0 991600 -338.89945 -338.89945 -0.49866881 -0.63440784 -0.29638981 -0.56520879 -338.89945 0 991700 -338.89945 -338.89945 -0.0074391807 -0.00032365757 -0.0080096696 -0.013984215 -338.89945 0 991800 -338.89945 -338.89945 -1.6825863e-05 4.7164535e-05 6.0367215e-06 -0.00010367885 -338.89945 0 991884 -338.89945 -338.89945 -2.9014081e-06 -1.4816553e-05 3.3038374e-06 2.8084914e-06 -338.89945 0 Loop time of 26.4272 on 1 procs for 675 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 = -338.899219841 -338.899448439 -338.899448439 Force two-norm initial, final = 0.341669 1.83744e-08 Force max component initial, final = 0.229139 1.75925e-08 Final line search alpha, max atom move = 1 1.75925e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 91.97 Neigh | 0.36968 | 0.36968 | 0.36968 | 0.0 | 1.40 Comm | 0.50036 | 0.50036 | 0.50036 | 0.0 | 1.89 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.09 Other | | 1.228 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991884 -338.93476 -338.93476 -45.127956 272.33108 -191.08471 -216.63024 -338.93476 0 991900 -338.93511 -338.93511 -68.941528 -57.778352 -76.332502 -72.713731 -338.93511 0 992000 -338.93518 -338.93518 1.5220851 2.1594628 2.6331967 -0.22640406 -338.93518 0 992100 -338.93518 -338.93518 0.37232018 0.20347945 0.1515852 0.76189589 -338.93518 0 992200 -338.93518 -338.93518 0.53654219 0.78437422 -0.079135775 0.90438812 -338.93518 0 992300 -338.93518 -338.93518 -0.038898863 -0.10850814 -0.028084734 0.019896282 -338.93518 0 992400 -338.93518 -338.93518 -0.04766012 -0.023018935 -0.026841178 -0.093120248 -338.93518 0 992500 -338.93518 -338.93518 -0.0088053997 0.0092846894 -0.018196407 -0.017504482 -338.93518 0 992502 -338.93518 -338.93518 -0.0010989531 -0.0085207765 -0.0043864476 0.0096103647 -338.93518 0 Loop time of 24.2655 on 1 procs for 618 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 = -338.934762019 -338.935183406 -338.935183406 Force two-norm initial, final = 0.477751 2.24426e-05 Force max component initial, final = 0.323408 1.14137e-05 Final line search alpha, max atom move = 1 1.14137e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.35 | 22.35 | 22.35 | 0.0 | 92.11 Neigh | 0.45114 | 0.45114 | 0.45114 | 0.0 | 1.86 Comm | 0.4813 | 0.4813 | 0.4813 | 0.0 | 1.98 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.09 Other | | 0.9606 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 992502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992502 -338.97574 -338.97574 -52.826293 338.44805 -245.77021 -251.15672 -338.97574 0 992600 -338.9763 -338.9763 5.2880045 -3.3815652 16.906218 2.3393608 -338.9763 0 992700 -338.97632 -338.97632 2.7142718 3.2067308 5.2040079 -0.2679234 -338.97632 0 992800 -338.97632 -338.97632 -0.9025282 -0.55228502 -0.45796394 -1.6973356 -338.97632 0 992900 -338.97632 -338.97632 -0.072857562 -0.086202855 0.49475377 -0.6271236 -338.97632 0 993000 -338.97632 -338.97632 0.18915914 0.43721509 -0.034751501 0.16501383 -338.97632 0 993100 -338.97632 -338.97632 0.037847447 0.056265843 0.040347714 0.016928785 -338.97632 0 993200 -338.97632 -338.97632 0.0072832294 0.018468328 0.020225379 -0.01684402 -338.97632 0 993300 -338.97632 -338.97632 0.0040349416 0.0032923539 0.0018980403 0.0069144306 -338.97632 0 993400 -338.97632 -338.97632 -0.0012338817 -0.0012165999 -0.0016813148 -0.00080373036 -338.97632 0 993500 -338.97632 -338.97632 8.6872416e-05 0.00011577264 4.605207e-05 9.8792542e-05 -338.97632 0 993594 -338.97632 -338.97632 5.7974321e-07 2.0861593e-06 2.2100073e-06 -2.556937e-06 -338.97632 0 Loop time of 43.0084 on 1 procs for 1092 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 = -338.975738134 -338.976317578 -338.976317578 Force two-norm initial, final = 0.586091 4.85108e-09 Force max component initial, final = 0.4019 3.03657e-09 Final line search alpha, max atom move = 1 3.03657e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 91.49 Neigh | 0.89139 | 0.89139 | 0.89139 | 0.0 | 2.07 Comm | 1.0179 | 1.0179 | 1.0179 | 0.0 | 2.37 Output | 0.042241 | 0.042241 | 0.042241 | 0.0 | 0.10 Modify | 0.044628 | 0.044628 | 0.044628 | 0.0 | 0.10 Other | | 1.662 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993594 -339.01701 -339.01701 -50.282396 387.75174 -290.71221 -247.88672 -339.01701 0 993600 -339.01746 -339.01746 -8.4632311 27.612441 -21.803724 -31.19841 -339.01746 0 993700 -339.01763 -339.01763 1.7373925 -0.62006212 4.2942113 1.5380282 -339.01763 0 993800 -339.01763 -339.01763 0.45381311 0.13684937 0.32936631 0.89522364 -339.01763 0 993900 -339.01763 -339.01763 -0.30210477 -0.34330842 -0.32619702 -0.23680886 -339.01763 0 994000 -339.01763 -339.01763 -0.053400034 -0.21712261 -0.12655579 0.1834783 -339.01763 0 994100 -339.01763 -339.01763 0.03162641 0.041364583 0.014160968 0.03935368 -339.01763 0 994200 -339.01763 -339.01763 -0.0015379692 -0.005895697 -0.0055012522 0.0067830417 -339.01763 0 994253 -339.01763 -339.01763 0.00032983661 -0.0072297848 0.0016816119 0.0065376828 -339.01763 0 Loop time of 26.5154 on 1 procs for 659 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 = -339.017012077 -339.017633737 -339.017633737 Force two-norm initial, final = 0.652434 1.20524e-05 Force max component initial, final = 0.460413 8.58069e-06 Final line search alpha, max atom move = 1 8.58069e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.774 | 23.774 | 23.774 | 0.0 | 89.66 Neigh | 0.957 | 0.957 | 0.957 | 0.0 | 3.61 Comm | 0.61413 | 0.61413 | 0.61413 | 0.0 | 2.32 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01 Other | | 1.168 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 76 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 : 994253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994253 -339.05231 -339.05231 -42.190613 412.44709 -329.1153 -209.90364 -339.05231 0 994300 -339.05282 -339.05282 -4.9220401 -3.7021858 -6.7897451 -4.2741893 -339.05282 0 994400 -339.05283 -339.05283 0.16985424 -0.72394197 1.6790981 -0.44559345 -339.05283 0 994500 -339.05283 -339.05283 -0.55734313 -0.877386 -0.7207031 -0.073940302 -339.05283 0 994600 -339.05283 -339.05283 -0.23062286 -0.46954871 0.053489354 -0.27580922 -339.05283 0 994700 -339.05283 -339.05283 -0.021845772 -0.069759573 -0.0026853006 0.0069075594 -339.05283 0 994767 -339.05283 -339.05283 -0.0350481 -0.04260097 -0.023748557 -0.038794773 -339.05283 0 Loop time of 20.2144 on 1 procs for 514 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 = -339.052312698 -339.052833486 -339.052833486 Force two-norm initial, final = 0.678515 7.5774e-05 Force max component initial, final = 0.489697 5.05565e-05 Final line search alpha, max atom move = 1 5.05565e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 89.81 Neigh | 0.43004 | 0.43004 | 0.43004 | 0.0 | 2.13 Comm | 0.56061 | 0.56061 | 0.56061 | 0.0 | 2.77 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.11 Other | | 1.047 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 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 : 994767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994767 -339.07464 -339.07464 -27.264679 408.6867 -356.31215 -134.16859 -339.07464 0 994800 -339.07495 -339.07495 5.4903272 0.94844273 9.6122447 5.9102941 -339.07495 0 994900 -339.07496 -339.07496 -0.82970508 -0.71958697 -1.0265214 -0.74300688 -339.07496 0 995000 -339.07496 -339.07496 -1.0281191 -1.2179838 -0.85191769 -1.0144557 -339.07496 0 995100 -339.07496 -339.07496 -0.9426679 -1.0185504 -0.87602511 -0.93342816 -339.07496 0 995200 -339.07496 -339.07496 -0.19681316 -0.45327344 -0.16899771 0.031831663 -339.07496 0 995300 -339.07496 -339.07496 -0.0071256143 -0.015452691 -0.004440347 -0.0014838052 -339.07496 0 995400 -339.07496 -339.07496 -0.0013022673 -0.0011550186 -0.0012256578 -0.0015261256 -339.07496 0 995500 -339.07496 -339.07496 -3.5985173e-07 9.5411519e-06 -9.1641305e-06 -1.4565767e-06 -339.07496 0 995570 -339.07496 -339.07496 1.1407178e-07 7.6851428e-08 -2.8424351e-08 2.9378828e-07 -339.07496 0 Loop time of 31.1004 on 1 procs for 803 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.074639661 -339.074964691 -339.074964691 Force two-norm initial, final = 0.66493 3.62876e-10 Force max component initial, final = 0.485204 3.48811e-10 Final line search alpha, max atom move = 1 3.48811e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.957 | 28.957 | 28.957 | 0.0 | 93.11 Neigh | 0.19746 | 0.19746 | 0.19746 | 0.0 | 0.63 Comm | 0.48052 | 0.48052 | 0.48052 | 0.0 | 1.55 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.07 Other | | 1.442 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995570 -339.07701 -339.07701 -1.9470775 376.29809 -370.78175 -11.357572 -339.07701 0 995600 -339.0772 -339.0772 2.948764 2.7688361 4.2395749 1.8378812 -339.0772 0 995700 -339.0772 -339.0772 0.35610813 0.49268975 -2.1629038 2.7385384 -339.0772 0 995800 -339.0772 -339.0772 0.48277357 0.5196308 0.95701518 -0.028325276 -339.0772 0 995900 -339.0772 -339.0772 0.0043397291 0.8085802 -0.03741364 -0.75814737 -339.0772 0 996000 -339.0772 -339.0772 0.10799511 0.3055336 0.28964012 -0.27118841 -339.0772 0 996100 -339.0772 -339.0772 -0.046754277 -0.040272959 -0.041548113 -0.058441759 -339.0772 0 996200 -339.0772 -339.0772 0.0068539205 0.0099815274 0.0082403502 0.0023398838 -339.0772 0 996300 -339.0772 -339.0772 -2.6142676e-06 -0.00067831894 0.00078820728 -0.00011773114 -339.0772 0 996353 -339.0772 -339.0772 -1.8041218e-07 1.6367372e-05 1.5072999e-06 -1.8415908e-05 -339.0772 0 Loop time of 30.4721 on 1 procs for 783 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.077014221 -339.077198682 -339.077198682 Force two-norm initial, final = 0.627489 2.96868e-08 Force max component initial, final = 0.446735 2.18628e-08 Final line search alpha, max atom move = 1 2.18628e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.386 | 28.386 | 28.386 | 0.0 | 93.15 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 0.76 Comm | 0.47436 | 0.47436 | 0.47436 | 0.0 | 1.56 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.01 Other | | 1.379 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996353 -339.0536 -339.0536 28.309955 313.822 -370.27857 141.38643 -339.0536 0 996400 -339.0539 -339.0539 2.8106703 1.1712287 4.2784516 2.9823306 -339.0539 0 996500 -339.05391 -339.05391 -0.95036598 -0.90750775 -1.1232749 -0.82031527 -339.05391 0 996600 -339.05391 -339.05391 -0.93402484 -1.4016775 -0.181415 -1.218982 -339.05391 0 996700 -339.05391 -339.05391 -0.62487095 -1.2700897 -0.88511385 0.28059068 -339.05391 0 996800 -339.05391 -339.05391 -0.30143235 -0.55024958 -0.11121789 -0.24282958 -339.05391 0 996900 -339.05391 -339.05391 0.036597999 -0.0099946753 0.032450021 0.087338651 -339.05391 0 997000 -339.05391 -339.05391 0.0040126713 0.0013951673 0.022688087 -0.012045241 -339.05391 0 997100 -339.05391 -339.05391 0.00054712017 0.013961251 -0.0035750247 -0.0087448653 -339.05391 0 997200 -339.05391 -339.05391 2.0853071e-05 1.8684106e-05 1.9519173e-05 2.4355935e-05 -339.05391 0 997246 -339.05391 -339.05391 1.9775027e-07 3.8931465e-07 -3.1394549e-09 2.0707562e-07 -339.05391 0 Loop time of 34.9382 on 1 procs for 893 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 = -339.053595596 -339.053913372 -339.053913372 Force two-norm initial, final = 0.602636 1.25115e-09 Force max component initial, final = 0.439581 4.62054e-10 Final line search alpha, max atom move = 1 4.62054e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.132 | 32.132 | 32.132 | 0.0 | 91.97 Neigh | 0.53424 | 0.53424 | 0.53424 | 0.0 | 1.53 Comm | 0.70084 | 0.70084 | 0.70084 | 0.0 | 2.01 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.043176 | 0.043176 | 0.043176 | 0.0 | 0.12 Other | | 1.528 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997246 -339.00091 -339.00091 66.200907 229.0383 -354.96907 324.53349 -339.00091 0 997300 -339.00182 -339.00182 -5.3332347 -6.2819124 -1.1838802 -8.5339114 -339.00182 0 997400 -339.00185 -339.00185 0.98757693 -2.2694039 1.6387689 3.5933657 -339.00185 0 997500 -339.00185 -339.00185 0.038823903 -0.1891134 2.1175766 -1.8119915 -339.00185 0 997600 -339.00185 -339.00185 0.41406337 0.099930336 0.43754054 0.70471924 -339.00185 0 997700 -339.00185 -339.00185 0.0042225679 -0.037388611 0.03066098 0.019395334 -339.00185 0 997800 -339.00185 -339.00185 0.047858775 0.0076492507 0.00036715429 0.13555992 -339.00185 0 997900 -339.00185 -339.00185 0.11876256 0.16207445 0.14689071 0.047322512 -339.00185 0 997954 -339.00185 -339.00185 0.00046791164 0.00078557966 0.0034329144 -0.0028147592 -339.00185 0 Loop time of 28.3341 on 1 procs for 708 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 = -339.000913212 -339.001854794 -339.001854794 Force two-norm initial, final = 0.643362 2.31873e-05 Force max component initial, final = 0.421422 4.76537e-06 Final line search alpha, max atom move = 1 4.76537e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.5 | 25.5 | 25.5 | 0.0 | 90.00 Neigh | 0.82644 | 0.82644 | 0.82644 | 0.0 | 2.92 Comm | 0.57053 | 0.57053 | 0.57053 | 0.0 | 2.01 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.01 Other | | 1.435 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 997954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997954 -338.91884 -338.91884 102.80135 122.64311 -327.39246 513.15341 -338.91884 0 998000 -338.92084 -338.92084 -2.7665472 -8.5359157 -4.6133663 4.8496403 -338.92084 0 998100 -338.92091 -338.92091 0.72430931 0.56796746 3.0617582 -1.4567977 -338.92091 0 998200 -338.92091 -338.92091 -1.6002354 -2.9046289 -0.16773396 -1.7283432 -338.92091 0 998300 -338.92091 -338.92091 0.15801811 0.85936244 -0.72702578 0.34171769 -338.92091 0 998400 -338.92091 -338.92091 -0.060373173 -0.019578851 -0.13564289 -0.025897776 -338.92091 0 998500 -338.92091 -338.92091 -0.025860678 -0.025273204 -0.020603095 -0.031705735 -338.92091 0 998600 -338.92091 -338.92091 -0.01414605 -0.023800945 -0.0078858113 -0.010751393 -338.92091 0 998700 -338.92091 -338.92091 -0.00038515117 0.00058490783 -0.0020600521 0.00031969078 -338.92091 0 998800 -338.92091 -338.92091 -5.7445169e-07 -4.2131442e-06 -1.3882761e-05 1.637255e-05 -338.92091 0 998900 -338.92091 -338.92091 -9.8353797e-09 -1.162711e-08 1.1959805e-08 -2.9838835e-08 -338.92091 0 999000 -338.92091 -338.92091 -5.6256833e-09 6.4000256e-09 -7.0746624e-10 -2.2569609e-08 -338.92091 0 999083 -338.92091 -338.92091 2.2470873e-11 -1.0878473e-09 1.325269e-09 -1.7000901e-10 -338.92091 0 Loop time of 44.5879 on 1 procs for 1129 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 = -338.918839102 -338.920913296 -338.920913296 Force two-norm initial, final = 0.759882 2.72906e-12 Force max component initial, final = 0.609263 1.57413e-12 Final line search alpha, max atom move = 1 1.57413e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.036 | 41.036 | 41.036 | 0.0 | 92.03 Neigh | 0.79808 | 0.79808 | 0.79808 | 0.0 | 1.79 Comm | 0.95746 | 0.95746 | 0.95746 | 0.0 | 2.15 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0028987 | 0.0028987 | 0.0028987 | 0.0 | 0.01 Other | | 1.793 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999083 -338.81072 -338.81072 136.06918 11.6117 -291.61829 688.21414 -338.81072 0 999100 -338.81369 -338.81369 12.998653 87.806059 -107.6541 58.844002 -338.81369 0 999200 -338.81425 -338.81425 0.084086041 6.1426975 -4.5096506 -1.3807888 -338.81425 0 999300 -338.81426 -338.81426 0.99052369 0.7263029 2.1940843 0.051183907 -338.81426 0 999400 -338.81426 -338.81426 -0.17841616 0.88231587 -0.2039668 -1.2135975 -338.81426 0 999500 -338.81426 -338.81426 -0.33104372 -0.28329995 -0.31683412 -0.39299709 -338.81426 0 999600 -338.81426 -338.81426 0.2171029 0.20629426 0.18682397 0.25819048 -338.81426 0 999700 -338.81426 -338.81426 -0.0105632 -0.020106359 -0.024463505 0.012880264 -338.81426 0 999800 -338.81426 -338.81426 -0.046299495 -0.084956816 -0.016823928 -0.037117741 -338.81426 0 999815 -338.81426 -338.81426 0.022129585 0.01713416 0.040016961 0.0092376343 -338.81426 0 Loop time of 29.1717 on 1 procs for 732 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 = -338.810721074 -338.814258363 -338.814258363 Force two-norm initial, final = 0.920881 5.61762e-05 Force max component initial, final = 0.817223 4.75371e-05 Final line search alpha, max atom move = 1 4.75371e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.674 | 26.674 | 26.674 | 0.0 | 91.44 Neigh | 0.78536 | 0.78536 | 0.78536 | 0.0 | 2.69 Comm | 0.52984 | 0.52984 | 0.52984 | 0.0 | 1.82 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.07 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 1.16 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 999815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999815 -338.6826 -338.6826 163.76853 -91.286757 -250.59748 833.18981 -338.6826 0 999900 -338.68751 -338.68751 0.56987157 26.744297 -16.333155 -8.7015276 -338.68751 0 1000000 -338.68758 -338.68758 -2.5808738 -2.6342723 -0.17001793 -4.9383312 -338.68758 0 1000100 -338.68758 -338.68758 0.21386722 0.31290917 0.14863264 0.18005986 -338.68758 0 1000200 -338.68758 -338.68758 -0.072217468 -0.096246438 -0.024857527 -0.095548439 -338.68758 0 1000300 -338.68758 -338.68758 -0.0014647081 0.020145496 -0.012616529 -0.011923091 -338.68758 0 1000400 -338.68758 -338.68758 -0.00019401795 0.00056088847 3.9467555e-05 -0.0011824099 -338.68758 0 1000500 -338.68758 -338.68758 8.2261572e-07 -0.00017626409 0.00019175789 -1.3025947e-05 -338.68758 0 1000591 -338.68758 -338.68758 2.194629e-07 -1.7194014e-06 1.6135844e-06 7.6420577e-07 -338.68758 0 Loop time of 30.694 on 1 procs for 776 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 = -338.682603424 -338.687578183 -338.687578183 Force two-norm initial, final = 1.07989 2.96109e-09 Force max component initial, final = 0.989563 2.04284e-09 Final line search alpha, max atom move = 1 2.04284e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.933 | 27.933 | 27.933 | 0.0 | 91.00 Neigh | 0.72946 | 0.72946 | 0.72946 | 0.0 | 2.38 Comm | 0.48666 | 0.48666 | 0.48666 | 0.0 | 1.59 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.018435 | 0.018435 | 0.018435 | 0.0 | 0.06 Other | | 1.526 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000591 -338.54195 -338.54195 181.6854 -182.75544 -209.50022 937.31185 -338.54195 0 1000600 -338.54655 -338.54655 24.572229 33.202821 -14.8282 55.342065 -338.54655 0 1000700 -338.54796 -338.54796 -12.183552 -11.600466 -14.719227 -10.230963 -338.54796 0 1000800 -338.548 -338.548 -0.55726336 1.1568597 -1.0508744 -1.7777754 -338.548 0 1000900 -338.548 -338.548 0.097858053 -0.35792763 0.32261665 0.32888514 -338.548 0 1001000 -338.548 -338.548 0.19367323 0.3728921 0.35271687 -0.14458927 -338.548 0 1001100 -338.548 -338.548 -0.07843364 -0.11233012 -0.045682978 -0.077287823 -338.548 0 1001200 -338.548 -338.548 0.0053522209 -0.0076343347 -0.0028229783 0.026513976 -338.548 0 1001300 -338.548 -338.548 -3.8984034e-07 -2.9962528e-05 6.0563454e-05 -3.1770447e-05 -338.548 0 1001400 -338.548 -338.548 -1.571641e-06 -1.5946959e-06 -1.4323189e-06 -1.6879081e-06 -338.548 0 1001500 -338.548 -338.548 1.5655368e-08 1.3272787e-09 2.4976761e-08 2.0662064e-08 -338.548 0 1001600 -338.548 -338.548 -2.944893e-09 -2.7273023e-09 -1.0617052e-08 4.5096757e-09 -338.548 0 1001618 -338.548 -338.548 -2.0091303e-09 -2.6642711e-09 6.7195927e-11 -3.4303158e-09 -338.548 0 Loop time of 40.8223 on 1 procs for 1027 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 = -338.541951909 -338.548002183 -338.548002183 Force two-norm initial, final = 1.20669 6.30949e-12 Force max component initial, final = 1.11349 4.07399e-12 Final line search alpha, max atom move = 1 4.07399e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.976 | 36.976 | 36.976 | 0.0 | 90.58 Neigh | 0.95953 | 0.95953 | 0.95953 | 0.0 | 2.35 Comm | 0.82709 | 0.82709 | 0.82709 | 0.0 | 2.03 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.0027316 | 0.0027316 | 0.0027316 | 0.0 | 0.01 Other | | 2.056 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1001618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001618 -338.39639 -338.39639 190.69002 -248.86914 -171.10891 992.0481 -338.39639 0 1001700 -338.40283 -338.40283 8.5231931 3.8359314 15.238384 6.4952642 -338.40283 0 1001800 -338.4029 -338.4029 9.1666466 -4.1171711 12.315347 19.301764 -338.4029 0 1001900 -338.40293 -338.40293 0.3840278 -1.8158776 3.3277606 -0.35979963 -338.40293 0 1002000 -338.40294 -338.40294 -0.16018631 -0.3318407 0.73153167 -0.8802499 -338.40294 0 1002100 -338.40294 -338.40294 0.21799367 0.43248722 0.24860761 -0.027113833 -338.40294 0 1002200 -338.40294 -338.40294 -0.0014154596 0.003701154 -0.037830564 0.029883031 -338.40294 0 1002300 -338.40294 -338.40294 0.0039601372 -0.011054437 0.016927874 0.0060069749 -338.40294 0 1002400 -338.40294 -338.40294 -0.0085084852 -0.025516781 -0.0022011346 0.0021924603 -338.40294 0 1002411 -338.40294 -338.40294 -0.0014328621 -0.015039686 0.0060366442 0.0047044551 -338.40294 0 Loop time of 32.8611 on 1 procs for 793 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 = -338.396388312 -338.402935277 -338.402935277 Force two-norm initial, final = 1.27911 2.01718e-05 Force max component initial, final = 1.17883 1.7881e-05 Final line search alpha, max atom move = 1 1.7881e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.545 | 28.545 | 28.545 | 0.0 | 86.87 Neigh | 2.0225 | 2.0225 | 2.0225 | 0.0 | 6.15 Comm | 0.80448 | 0.80448 | 0.80448 | 0.0 | 2.45 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.01 Other | | 1.486 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002411 -338.25277 -338.25277 189.88087 -292.95345 -136.84036 999.4364 -338.25277 0 1002500 -338.25915 -338.25915 -6.4013385 4.1471398 -21.514435 -1.8367205 -338.25915 0 1002600 -338.2592 -338.2592 -0.55337187 -0.98594963 -4.2472634 3.5730974 -338.2592 0 1002700 -338.2592 -338.2592 -0.074998016 0.023928758 -1.8091194 1.5601966 -338.2592 0 1002800 -338.2592 -338.2592 -0.016915867 -0.057543794 0.072736158 -0.065939965 -338.2592 0 1002900 -338.2592 -338.2592 -0.14250919 -0.11252388 -0.11382033 -0.20118337 -338.2592 0 1003000 -338.2592 -338.2592 -0.081184851 -0.091238757 -0.062639151 -0.089676644 -338.2592 0 1003100 -338.2592 -338.2592 -0.012158965 -0.032000386 -0.011166215 0.0066897073 -338.2592 0 1003181 -338.2592 -338.2592 -0.0019059116 -0.013078326 0.0024206744 0.0049399168 -338.2592 0 Loop time of 30.7789 on 1 procs for 770 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.252767265 -338.259198248 -338.259198248 Force two-norm initial, final = 1.29458 1.70822e-05 Force max component initial, final = 1.18797 1.5554e-05 Final line search alpha, max atom move = 1 1.5554e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.665 | 27.665 | 27.665 | 0.0 | 89.88 Neigh | 1.1053 | 1.1053 | 1.1053 | 0.0 | 3.59 Comm | 0.60404 | 0.60404 | 0.60404 | 0.0 | 1.96 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.01 Other | | 1.402 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003181 -338.11674 -338.11674 184.2033 -309.27543 -106.86114 968.74648 -338.11674 0 1003200 -338.12181 -338.12181 -101.57606 -182.28504 -140.28421 17.84106 -338.12181 0 1003300 -338.12255 -338.12255 9.450438 14.80576 8.5899672 4.9555865 -338.12255 0 1003400 -338.12258 -338.12258 5.0789193 12.842799 -0.52468522 2.9186443 -338.12258 0 1003500 -338.12258 -338.12258 0.37772357 0.56220139 0.37948818 0.19148114 -338.12258 0 1003600 -338.12258 -338.12258 0.74372858 0.90514574 1.0631174 0.26292262 -338.12258 0 1003700 -338.12258 -338.12258 -0.013684177 0.2919952 -0.02039938 -0.31264835 -338.12258 0 1003800 -338.12258 -338.12258 0.10024937 0.081598449 0.16564493 0.053504739 -338.12258 0 1003900 -338.12258 -338.12258 -0.026115058 -0.022332166 -0.029638659 -0.026374348 -338.12258 0 1004000 -338.12258 -338.12258 -0.032754745 0.0032376953 -0.0042370882 -0.097264841 -338.12258 0 1004100 -338.12258 -338.12258 -0.0086526373 -0.0012495545 -0.003082911 -0.021625447 -338.12258 0 1004200 -338.12258 -338.12258 -0.011473833 -0.0063263105 -0.0057083229 -0.022386867 -338.12258 0 1004300 -338.12258 -338.12258 -0.00013579818 -0.00074787898 0.0011849532 -0.00084446878 -338.12258 0 1004400 -338.12258 -338.12258 -2.9006503e-07 -3.8528589e-07 -4.1611082e-07 -6.8798388e-08 -338.12258 0 1004500 -338.12258 -338.12258 4.3758344e-09 -3.0277159e-08 2.341682e-08 1.9987841e-08 -338.12258 0 1004538 -338.12258 -338.12258 7.1492738e-09 -1.5942636e-08 3.5624768e-08 1.7656894e-09 -338.12258 0 Loop time of 53.8561 on 1 procs for 1357 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 = -338.116742965 -338.122579067 -338.122579067 Force two-norm initial, final = 1.25887 4.70464e-11 Force max component initial, final = 1.15184 4.23685e-11 Final line search alpha, max atom move = 1 4.23685e-11 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.144 | 49.144 | 49.144 | 0.0 | 91.25 Neigh | 1.5096 | 1.5096 | 1.5096 | 0.0 | 2.80 Comm | 0.91326 | 0.91326 | 0.91326 | 0.0 | 1.70 Output | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.00 Modify | 0.045442 | 0.045442 | 0.045442 | 0.0 | 0.08 Other | | 2.243 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 133 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 : 1004538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004538 -338.11645 -338.11645 7.4789211 -1.0996441 -18.556972 42.093379 -338.11645 0 1004600 -338.11646 -338.11646 -0.81015994 -0.12934936 -0.53635905 -1.7647714 -338.11646 0 1004700 -338.11646 -338.11646 0.27564187 0.61721317 0.10288896 0.10682349 -338.11646 0 1004800 -338.11646 -338.11646 0.26350584 -0.1227775 0.87155723 0.041737792 -338.11646 0 1004900 -338.11646 -338.11646 0.00081549441 0.0021045968 0.0047667502 -0.0044248637 -338.11646 0 1005000 -338.11646 -338.11646 -0.00025428843 -0.0017364228 -0.00070535144 0.001678909 -338.11646 0 1005021 -338.11646 -338.11646 0.00044139618 0.0019073424 -0.0001797908 -0.00040336308 -338.11646 0 Loop time of 18.6684 on 1 procs for 483 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 = -338.1164533 -338.116464685 -338.116464685 Force two-norm initial, final = 0.0565171 4.16965e-06 Force max component initial, final = 0.050064 2.26853e-06 Final line search alpha, max atom move = 1 2.26853e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.245 | 17.245 | 17.245 | 0.0 | 92.37 Neigh | 0.08933 | 0.08933 | 0.08933 | 0.0 | 0.48 Comm | 0.47401 | 0.47401 | 0.47401 | 0.0 | 2.54 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 0.8587 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005021 -337.9862 -337.9862 167.09053 -308.16149 -85.276972 894.71005 -337.9862 0 1005100 -337.99093 -337.99093 0.95855322 27.492508 -14.25649 -10.360358 -337.99093 0 1005200 -337.9911 -337.9911 -6.260725 -5.3977178 -9.2495912 -4.134866 -337.9911 0 1005300 -337.9911 -337.9911 -0.49362358 -0.051906283 1.6301281 -3.0590926 -337.9911 0 1005400 -337.9911 -337.9911 -1.2342317 -1.419553 -0.38778478 -1.8953573 -337.9911 0 1005500 -337.99111 -337.99111 0.30173154 0.37478669 0.55375041 -0.023342481 -337.99111 0 1005600 -337.99111 -337.99111 0.52054755 0.62390521 0.66292625 0.27481118 -337.99111 0 1005700 -337.99111 -337.99111 -0.0066713536 -0.18613033 0.060322921 0.10579335 -337.99111 0 1005800 -337.99111 -337.99111 9.7475898e-05 0.0039960675 -0.0044398031 0.00073616332 -337.99111 0 1005900 -337.99111 -337.99111 1.7151691e-06 1.8213233e-06 1.6618058e-06 1.6623781e-06 -337.99111 0 1006000 -337.99111 -337.99111 -6.5205075e-09 -1.1284663e-08 -1.1456427e-09 -7.131217e-09 -337.99111 0 Loop time of 39.6666 on 1 procs for 979 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 = -337.986204087 -337.991105346 -337.991105346 Force two-norm initial, final = 1.16926 1.68285e-11 Force max component initial, final = 1.06414 1.34285e-11 Final line search alpha, max atom move = 1 1.34285e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.586 | 35.586 | 35.586 | 0.0 | 89.71 Neigh | 1.7025 | 1.7025 | 1.7025 | 0.0 | 4.29 Comm | 0.50686 | 0.50686 | 0.50686 | 0.0 | 1.28 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.024294 | 0.024294 | 0.024294 | 0.0 | 0.06 Other | | 1.846 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1006000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006000 -337.87727 -337.87727 148.62317 -284.64991 -64.193372 794.71278 -337.87727 0 1006100 -337.88102 -337.88102 24.41532 32.790506 35.509211 4.9462413 -337.88102 0 1006200 -337.88106 -337.88106 1.1985529 0.14691741 1.8168585 1.6318828 -337.88106 0 1006300 -337.88106 -337.88106 -0.22204077 0.10124579 -1.7818457 1.0144776 -337.88106 0 1006400 -337.88106 -337.88106 0.045716062 0.73035787 -0.7564774 0.16326773 -337.88106 0 1006500 -337.88106 -337.88106 -0.1333562 0.10827194 -0.39364271 -0.11469785 -337.88106 0 1006600 -337.88106 -337.88106 0.015032689 -0.12271421 0.52997007 -0.3621578 -337.88106 0 1006700 -337.88106 -337.88106 0.034710184 -0.069545148 0.073523366 0.10015233 -337.88106 0 1006800 -337.88106 -337.88106 0.022735836 0.031446493 0.027454315 0.0093066999 -337.88106 0 1006900 -337.88106 -337.88106 0.0049838734 0.0034964955 0.0050478244 0.0064073003 -337.88106 0 1007000 -337.88106 -337.88106 1.7953183e-05 9.1482818e-06 -1.5342176e-06 4.6245486e-05 -337.88106 0 1007090 -337.88106 -337.88106 -4.6868722e-08 -6.2824978e-08 -5.7443833e-07 4.9665714e-07 -337.88106 0 Loop time of 43.2457 on 1 procs for 1090 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 = -337.877272758 -337.881057509 -337.881057509 Force two-norm initial, final = 1.04117 1.6915e-09 Force max component initial, final = 0.945477 6.83548e-10 Final line search alpha, max atom move = 1 6.83548e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.088 | 39.088 | 39.088 | 0.0 | 90.39 Neigh | 1.2577 | 1.2577 | 1.2577 | 0.0 | 2.91 Comm | 0.75814 | 0.75814 | 0.75814 | 0.0 | 1.75 Output | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.05 Modify | 0.024563 | 0.024563 | 0.024563 | 0.0 | 0.06 Other | | 2.096 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007090 -337.78618 -337.78618 124.58238 -248.66946 -46.50332 668.91993 -337.78618 0 1007100 -337.78832 -337.78832 13.421306 59.715501 17.85507 -37.306652 -337.78832 0 1007200 -337.78881 -337.78881 7.1345202 1.3793896 -2.722276 22.746447 -337.78881 0 1007300 -337.78883 -337.78883 -0.070257493 2.8525762 -0.39146294 -2.6718857 -337.78883 0 1007400 -337.78883 -337.78883 -2.3965441 0.30774294 -1.4546374 -6.0427377 -337.78883 0 1007500 -337.78883 -337.78883 0.27539302 -0.2862399 0.17846775 0.9339512 -337.78883 0 1007600 -337.78883 -337.78883 -0.053649964 -0.031395905 -0.014845646 -0.11470834 -337.78883 0 1007700 -337.78883 -337.78883 -0.021246874 -0.04839169 0.012482462 -0.027831394 -337.78883 0 1007756 -337.78883 -337.78883 0.016927066 0.017835206 0.012256054 0.020689937 -337.78883 0 Loop time of 27.2176 on 1 procs for 666 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 = -337.78617636 -337.788832641 -337.788832641 Force two-norm initial, final = 0.879232 4.2071e-05 Force max component initial, final = 0.796025 2.46188e-05 Final line search alpha, max atom move = 1 2.46188e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.991 | 23.991 | 23.991 | 0.0 | 88.15 Neigh | 1.3446 | 1.3446 | 1.3446 | 0.0 | 4.94 Comm | 0.65899 | 0.65899 | 0.65899 | 0.0 | 2.42 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022179 | 0.022179 | 0.022179 | 0.0 | 0.08 Other | | 1.2 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 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 : 1007756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007756 -337.71458 -337.71458 98.284245 -200.93784 -32.714422 528.50499 -337.71458 0 1007800 -337.71616 -337.71616 -8.4417133 3.8912399 -2.9582959 -26.258084 -337.71616 0 1007900 -337.71623 -337.71623 0.72523373 -1.7414502 7.077187 -3.1600356 -337.71623 0 1008000 -337.71623 -337.71623 -0.11674109 0.18807836 0.054402368 -0.592704 -337.71623 0 1008100 -337.71623 -337.71623 0.31336173 0.34576772 0.094012268 0.50030521 -337.71623 0 1008200 -337.71623 -337.71623 -0.041200566 -0.037972058 -0.10988586 0.024256221 -337.71623 0 1008300 -337.71623 -337.71623 0.0033511563 0.010424923 -0.024812739 0.024441285 -337.71623 0 1008400 -337.71623 -337.71623 -0.00027899636 0.00068967601 -0.00093174873 -0.00059491635 -337.71623 0 1008500 -337.71623 -337.71623 -2.4878471e-05 -4.8826118e-05 -5.8139418e-05 3.2330123e-05 -337.71623 0 1008566 -337.71623 -337.71623 -7.6274864e-07 3.1116881e-07 -5.9257638e-06 3.3263491e-06 -337.71623 0 Loop time of 30.9763 on 1 procs for 810 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 = -337.714578925 -337.716227751 -337.716227751 Force two-norm initial, final = 0.696109 8.12494e-09 Force max component initial, final = 0.629068 7.05422e-09 Final line search alpha, max atom move = 1 7.05422e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.105 | 28.105 | 28.105 | 0.0 | 90.73 Neigh | 0.83923 | 0.83923 | 0.83923 | 0.0 | 2.71 Comm | 0.51892 | 0.51892 | 0.51892 | 0.0 | 1.68 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.023673 | 0.023673 | 0.023673 | 0.0 | 0.08 Other | | 1.489 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76370 ave 76370 max 76370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76370 Ave neighs/atom = 658.362 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 : 1008566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008566 -337.66362 -337.66362 70.141103 -145.2044 -21.555698 377.18341 -337.66362 0 1008600 -337.66441 -337.66441 -0.19759515 -6.0775691 -2.1549946 7.6397782 -337.66441 0 1008700 -337.66446 -337.66446 -3.8353261 -4.812062 -5.5279666 -1.1659498 -337.66446 0 1008800 -337.66446 -337.66446 -0.19393561 -0.18149648 -0.15532843 -0.24498192 -337.66446 0 1008900 -337.66446 -337.66446 -0.62071812 -1.2345235 -0.52297767 -0.10465323 -337.66446 0 1009000 -337.66446 -337.66446 0.012779435 -0.0046151729 0.010921882 0.032031596 -337.66446 0 1009100 -337.66446 -337.66446 -0.0025603705 -0.028333354 0.0047160871 0.015936155 -337.66446 0 1009200 -337.66446 -337.66446 0.0034809405 0.0077205505 0.0024763266 0.00024594439 -337.66446 0 1009300 -337.66446 -337.66446 0.0038689662 0.0036624384 0.0034633087 0.0044811514 -337.66446 0 1009400 -337.66446 -337.66446 -0.00013766852 0.0010115066 -0.0031568427 0.0017323305 -337.66446 0 1009500 -337.66446 -337.66446 -3.8293853e-08 -3.4201361e-08 -3.1402778e-08 -4.9277419e-08 -337.66446 0 1009600 -337.66446 -337.66446 1.2875791e-08 4.988283e-08 1.9978784e-08 -3.1234242e-08 -337.66446 0 1009632 -337.66446 -337.66446 2.6230667e-09 2.9742188e-09 1.5277761e-08 -1.0382779e-08 -337.66446 0 Loop time of 39.4706 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.663622329 -337.664464137 -337.664464137 Force two-norm initial, final = 0.497456 3.62684e-11 Force max component initial, final = 0.449034 1.81897e-11 Final line search alpha, max atom move = 1 1.81897e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.239 | 36.239 | 36.239 | 0.0 | 91.81 Neigh | 0.60453 | 0.60453 | 0.60453 | 0.0 | 1.53 Comm | 0.72366 | 0.72366 | 0.72366 | 0.0 | 1.83 Output | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.04 Modify | 0.019103 | 0.019103 | 0.019103 | 0.0 | 0.05 Other | | 1.867 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1009632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009632 -337.63403 -337.63403 39.669225 -87.698812 -11.405363 218.11185 -337.63403 0 1009700 -337.63432 -337.63432 -2.0175597 13.735002 1.3767534 -21.164435 -337.63432 0 1009800 -337.63432 -337.63432 -0.13675155 0.25303633 -0.74480192 0.081510942 -337.63432 0 1009900 -337.63432 -337.63432 0.63048536 1.1555262 0.47819476 0.25773513 -337.63432 0 1010000 -337.63432 -337.63432 0.017438397 0.019771423 0.093366459 -0.060822691 -337.63432 0 1010100 -337.63432 -337.63432 -0.10888681 -0.074180072 -0.23677603 -0.015704314 -337.63432 0 1010200 -337.63432 -337.63432 0.00015725694 0.00037061242 -0.018689796 0.018790955 -337.63432 0 1010300 -337.63432 -337.63432 9.1392666e-05 0.00022193537 0.00025736836 -0.00020512573 -337.63432 0 1010400 -337.63432 -337.63432 -2.6058693e-06 -2.9927805e-06 -2.8358286e-06 -1.9889987e-06 -337.63432 0 1010500 -337.63432 -337.63432 1.7721315e-08 8.9678762e-08 -3.8832432e-08 2.3176138e-09 -337.63432 0 Loop time of 32.0164 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.634032744 -337.63432442 -337.63432442 Force two-norm initial, final = 0.289483 1.1769e-10 Force max component initial, final = 0.259694 1.0679e-10 Final line search alpha, max atom move = 1 1.0679e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.793 | 29.793 | 29.793 | 0.0 | 93.06 Neigh | 0.40448 | 0.40448 | 0.40448 | 0.0 | 1.26 Comm | 0.54848 | 0.54848 | 0.54848 | 0.0 | 1.71 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.01 Other | | 1.267 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010500 -337.62618 -337.62618 10.884489 -24.476678 -2.0869787 59.217124 -337.62618 0 1010600 -337.62621 -337.62621 -1.0843749 -2.1824149 -0.26625232 -0.80445737 -337.62621 0 1010700 -337.62621 -337.62621 0.3174996 -0.21836607 0.60478395 0.56608091 -337.62621 0 1010800 -337.62621 -337.62621 -0.11362282 0.10527459 -0.29288959 -0.15325345 -337.62621 0 1010900 -337.62621 -337.62621 -0.050561272 -0.020746672 -0.070609221 -0.060327923 -337.62621 0 1011000 -337.62621 -337.62621 -0.018085229 -0.021788146 -0.0094330329 -0.023034509 -337.62621 0 1011014 -337.62621 -337.62621 -0.037812924 -0.052746437 -0.024191987 -0.036500349 -337.62621 0 Loop time of 18.7882 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.626180823 -337.626212549 -337.626212549 Force two-norm initial, final = 0.0799888 8.34154e-05 Force max component initial, final = 0.070512 6.28094e-05 Final line search alpha, max atom move = 1 6.28094e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 92.88 Neigh | 0.072001 | 0.072001 | 0.072001 | 0.0 | 0.38 Comm | 0.23661 | 0.23661 | 0.23661 | 0.0 | 1.26 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.01 Other | | 1.027 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011014 -337.64019 -337.64019 -18.93803 38.068019 6.5168247 -101.39893 -337.64019 0 1011100 -337.64026 -337.64026 -4.5952402 -12.553175 2.5728914 -3.8054371 -337.64026 0 1011200 -337.64026 -337.64026 -0.96134527 -1.1910078 -0.62606876 -1.0669592 -337.64026 0 1011300 -337.64026 -337.64026 -0.13435614 -0.31858686 -0.23244362 0.14796206 -337.64026 0 1011400 -337.64026 -337.64026 -0.0092483015 -0.071307003 -0.038559509 0.082121608 -337.64026 0 1011500 -337.64026 -337.64026 -0.0035265693 -0.0024869354 -0.017045564 0.0089527912 -337.64026 0 1011600 -337.64026 -337.64026 -0.0013993648 -0.0045563378 -0.0051289628 0.0054872061 -337.64026 0 1011700 -337.64026 -337.64026 0.00077419124 -0.0028611917 0.0009063991 0.0042773663 -337.64026 0 1011800 -337.64026 -337.64026 -4.6458877e-05 -6.3490751e-05 -3.0066089e-05 -4.5819791e-05 -337.64026 0 1011900 -337.64026 -337.64026 -7.9166735e-08 -1.3956893e-07 -6.7106961e-08 -3.0824317e-08 -337.64026 0 1011916 -337.64026 -337.64026 -4.5507445e-09 -6.0011891e-08 -1.4851261e-08 6.1210918e-08 -337.64026 0 Loop time of 33.1127 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.640193027 -337.640264805 -337.640264805 Force two-norm initial, final = 0.134046 1.06593e-10 Force max component initial, final = 0.120742 7.28886e-11 Final line search alpha, max atom move = 1 7.28886e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.793 | 30.793 | 30.793 | 0.0 | 92.99 Neigh | 0.22954 | 0.22954 | 0.22954 | 0.0 | 0.69 Comm | 0.64807 | 0.64807 | 0.64807 | 0.0 | 1.96 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.01 Other | | 1.44 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76314 ave 76314 max 76314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76314 Ave neighs/atom = 657.879 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011916 -337.67588 -337.67588 -46.12767 99.471201 17.056805 -254.91102 -337.67588 0 1012000 -337.67628 -337.67628 -8.5762593 -6.7987902 -10.088273 -8.8417148 -337.67628 0 1012100 -337.67629 -337.67629 0.8888347 2.5025467 -0.42689198 0.59084936 -337.67629 0 1012200 -337.67629 -337.67629 0.53928806 0.41445629 0.55928686 0.64412103 -337.67629 0 1012300 -337.67629 -337.67629 -0.11283873 -0.18996908 -0.132379 -0.016168106 -337.67629 0 1012400 -337.67629 -337.67629 -0.029236618 -0.0077263012 0.0079757817 -0.087959333 -337.67629 0 1012500 -337.67629 -337.67629 -0.0020867014 -0.0092506164 0.0040116653 -0.0010211531 -337.67629 0 1012600 -337.67629 -337.67629 0.0023324819 0.00086232726 0.0032804622 0.0028546562 -337.67629 0 1012700 -337.67629 -337.67629 -7.5137037e-09 -1.7931546e-06 1.1935263e-06 5.7708722e-07 -337.67629 0 1012800 -337.67629 -337.67629 -6.0137959e-08 -7.5577037e-08 -4.0748418e-08 -6.4088423e-08 -337.67629 0 1012829 -337.67629 -337.67629 2.8957068e-09 3.0818254e-09 2.9853055e-09 2.6199893e-09 -337.67629 0 Loop time of 33.7488 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.675883615 -337.676287056 -337.676287056 Force two-norm initial, final = 0.337168 1.45159e-11 Force max component initial, final = 0.303527 3.66904e-12 Final line search alpha, max atom move = 1 3.66904e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.063 | 31.063 | 31.063 | 0.0 | 92.04 Neigh | 0.465 | 0.465 | 0.465 | 0.0 | 1.38 Comm | 0.5537 | 0.5537 | 0.5537 | 0.0 | 1.64 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0024195 | 0.0024195 | 0.0024195 | 0.0 | 0.01 Other | | 1.664 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1012829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012829 -337.73276 -337.73276 -74.608574 156.58395 24.660909 -405.07058 -337.73276 0 1012900 -337.73373 -337.73373 -13.287038 -14.533545 -2.8978582 -22.42971 -337.73373 0 1013000 -337.73377 -337.73377 -0.33418883 0.0056832545 -1.2220766 0.21382688 -337.73377 0 1013100 -337.73377 -337.73377 -0.83375413 0.93769471 -0.72051613 -2.718441 -337.73377 0 1013200 -337.73377 -337.73377 0.00059330024 0.027775884 0.017607528 -0.043603511 -337.73377 0 1013300 -337.73377 -337.73377 0.0042812898 -0.0049804689 0.0095104665 0.0083138717 -337.73377 0 1013303 -337.73377 -337.73377 -0.0096621908 0.0016829169 -0.027181538 -0.0034879514 -337.73377 0 Loop time of 18.2788 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.73275901 -337.733767402 -337.733767402 Force two-norm initial, final = 0.534561 3.52489e-05 Force max component initial, final = 0.482282 3.23594e-05 Final line search alpha, max atom move = 1 3.23594e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.439 | 16.439 | 16.439 | 0.0 | 89.94 Neigh | 0.75436 | 0.75436 | 0.75436 | 0.0 | 4.13 Comm | 0.38829 | 0.38829 | 0.38829 | 0.0 | 2.12 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.12 Other | | 0.6749 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013303 -337.80997 -337.80997 -100.47447 206.00282 36.213933 -543.64015 -337.80997 0 1013400 -337.81178 -337.81178 -3.083228 7.3425062 -12.375018 -4.217172 -337.81178 0 1013500 -337.81181 -337.81181 -0.71701275 -2.6006048 2.0542458 -1.6046791 -337.81181 0 1013600 -337.81181 -337.81181 0.19321575 0.7001394 0.23049556 -0.35098771 -337.81181 0 1013700 -337.81181 -337.81181 0.057782078 -0.045972698 0.071990283 0.14732865 -337.81181 0 1013800 -337.81181 -337.81181 0.010885495 -0.079588501 0.23389674 -0.12165175 -337.81181 0 1013900 -337.81181 -337.81181 0.02948508 0.026831304 0.026939407 0.034684529 -337.81181 0 1014000 -337.81181 -337.81181 -0.0016602108 0.0047129966 -0.00918007 -0.00051355882 -337.81181 0 1014100 -337.81181 -337.81181 -1.764618e-07 -3.0410482e-07 -6.8630614e-08 -1.5664997e-07 -337.81181 0 1014108 -337.81181 -337.81181 -6.1861157e-07 -1.7003204e-06 -1.1089308e-06 9.5341646e-07 -337.81181 0 Loop time of 30.6304 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.809973885 -337.81181319 -337.81181319 Force two-norm initial, final = 0.715886 2.95772e-09 Force max component initial, final = 0.647174 2.02347e-09 Final line search alpha, max atom move = 1 2.02347e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.349 | 27.349 | 27.349 | 0.0 | 89.29 Neigh | 1.1877 | 1.1877 | 1.1877 | 0.0 | 3.88 Comm | 0.65253 | 0.65253 | 0.65253 | 0.0 | 2.13 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 0.01 Other | | 1.438 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 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 : 1014108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014108 -337.90625 -337.90625 -123.37194 248.42585 49.022395 -667.56406 -337.90625 0 1014200 -337.90905 -337.90905 -1.9856875 0.64199912 12.141198 -18.740259 -337.90905 0 1014300 -337.90908 -337.90908 0.66100943 0.50606283 0.85883151 0.61813395 -337.90908 0 1014400 -337.90908 -337.90908 0.95873456 -0.62159312 0.79946003 2.6983368 -337.90908 0 1014500 -337.90908 -337.90908 0.00056958977 0.00072355828 0.00082333487 0.00016187617 -337.90908 0 1014600 -337.90908 -337.90908 0.02406587 0.0052694777 0.039507768 0.027420363 -337.90908 0 1014648 -337.90908 -337.90908 -0.00076151479 0.0034739035 0.0011758986 -0.0069343465 -337.90908 0 Loop time of 20.474 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.906246175 -337.909076948 -337.909076948 Force two-norm initial, final = 0.877701 1.43159e-05 Force max component initial, final = 0.794547 8.25433e-06 Final line search alpha, max atom move = 1 8.25433e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.439 | 18.439 | 18.439 | 0.0 | 90.06 Neigh | 0.71007 | 0.71007 | 0.71007 | 0.0 | 3.47 Comm | 0.41415 | 0.41415 | 0.41415 | 0.0 | 2.02 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.9089 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 1014648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014648 -338.0197 -338.0197 -145.92572 274.55998 65.202103 -777.53923 -338.0197 0 1014700 -338.02336 -338.02336 71.424381 119.37127 12.365558 82.536317 -338.02336 0 1014800 -338.02361 -338.02361 3.3630123 6.2287918 7.2383828 -3.3781379 -338.02361 0 1014900 -338.02361 -338.02361 0.31647794 2.1646123 -1.1803312 -0.03484732 -338.02361 0 1015000 -338.02361 -338.02361 1.3035136 4.021887 0.4424394 -0.55378572 -338.02361 0 1015100 -338.02361 -338.02361 -0.039822079 -0.18047578 0.022337062 0.03867248 -338.02361 0 1015176 -338.02361 -338.02361 -0.0044564968 0.0061510183 -0.0038037562 -0.015716752 -338.02361 0 Loop time of 20.2636 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.019701399 -338.023610354 -338.023610354 Force two-norm initial, final = 1.01709 2.82745e-05 Force max component initial, final = 0.925229 1.87048e-05 Final line search alpha, max atom move = 1 1.87048e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.17 | 18.17 | 18.17 | 0.0 | 89.67 Neigh | 0.83539 | 0.83539 | 0.83539 | 0.0 | 4.12 Comm | 0.4888 | 0.4888 | 0.4888 | 0.0 | 2.41 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.7681 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015176 -338.14773 -338.14773 -160.21081 292.18627 85.403992 -858.22268 -338.14773 0 1015200 -338.15183 -338.15183 90.166057 21.605127 134.62517 114.26788 -338.15183 0 1015300 -338.1526 -338.1526 13.530996 23.662628 11.627158 5.3032008 -338.1526 0 1015400 -338.15264 -338.15264 -1.6074179 -2.5010314 -1.0351699 -1.2860524 -338.15264 0 1015500 -338.15264 -338.15264 0.15206495 1.0630242 -0.12908777 -0.47774162 -338.15264 0 1015600 -338.15264 -338.15264 -0.27640217 -0.43259702 -0.18151651 -0.21509298 -338.15264 0 1015700 -338.15264 -338.15264 -0.047404989 0.0079061212 -0.19503824 0.044917153 -338.15264 0 1015800 -338.15264 -338.15264 0.023564934 0.018425329 0.033401599 0.018867873 -338.15264 0 1015900 -338.15264 -338.15264 3.5119514e-05 -0.00036015615 0.00046142527 4.0894287e-06 -338.15264 0 1016000 -338.15264 -338.15264 1.116925e-06 -8.3791715e-06 3.3488702e-06 8.3810764e-06 -338.15264 0 1016038 -338.15264 -338.15264 -1.6992711e-08 1.1622368e-07 -1.3269543e-07 -3.4506383e-08 -338.15264 0 Loop time of 32.7925 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.147725734 -338.152642879 -338.152642879 Force two-norm initial, final = 1.1204 2.19332e-10 Force max component initial, final = 1.02096 1.57821e-10 Final line search alpha, max atom move = 1 1.57821e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.354 | 29.354 | 29.354 | 0.0 | 89.51 Neigh | 1.354 | 1.354 | 1.354 | 0.0 | 4.13 Comm | 0.85651 | 0.85651 | 0.85651 | 0.0 | 2.61 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.01 Other | | 1.225 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 114 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016038 -338.28671 -338.28671 -174.56453 285.08335 109.24007 -918.01701 -338.28671 0 1016100 -338.29215 -338.29215 8.1250603 -5.9153666 53.540415 -23.249867 -338.29215 0 1016200 -338.29246 -338.29246 -0.33921191 0.27796136 -0.96580377 -0.32979331 -338.29246 0 1016300 -338.29246 -338.29246 -0.64183538 0.9485618 -1.6096702 -1.2643977 -338.29246 0 1016400 -338.29246 -338.29246 0.13991354 -0.24680778 -0.14052645 0.80707484 -338.29246 0 1016500 -338.29246 -338.29246 -0.38036761 -0.27445022 -0.66854792 -0.19810469 -338.29246 0 1016600 -338.29246 -338.29246 -0.22441397 0.20113438 -0.66405678 -0.21031952 -338.29246 0 1016700 -338.29246 -338.29246 -0.10078049 -0.11450271 -0.1195614 -0.068277371 -338.29246 0 1016800 -338.29246 -338.29246 0.00085561074 0.0082755764 0.0030313037 -0.0087400478 -338.29246 0 1016900 -338.29246 -338.29246 0.0040905174 0.0043213463 0.0031075214 0.0048426844 -338.29246 0 1017000 -338.29246 -338.29246 -0.00010916693 -0.00027361611 -0.00043870289 0.00038481821 -338.29246 0 1017084 -338.29246 -338.29246 -0.00014079074 -0.00010220333 -0.00016609475 -0.00015407414 -338.29246 0 Loop time of 39.5052 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.286707894 -338.292463399 -338.292463399 Force two-norm initial, final = 1.19089 3.22273e-07 Force max component initial, final = 1.09178 1.97481e-07 Final line search alpha, max atom move = 1 1.97481e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 90.60 Neigh | 1.1657 | 1.1657 | 1.1657 | 0.0 | 2.95 Comm | 0.61354 | 0.61354 | 0.61354 | 0.0 | 1.55 Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.00 Modify | 0.01904 | 0.01904 | 0.01904 | 0.0 | 0.05 Other | | 1.914 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1017084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017084 -338.43198 -338.43198 -181.42396 259.16072 136.74765 -940.18024 -338.43198 0 1017100 -338.43715 -338.43715 -9.9078239 -32.839746 24.713962 -21.597688 -338.43715 0 1017200 -338.43819 -338.43819 4.5934119 4.8878945 8.2062485 0.68609254 -338.43819 0 1017300 -338.4382 -338.4382 0.60407767 1.1975539 0.96446453 -0.3497854 -338.4382 0 1017400 -338.4382 -338.4382 -0.8000122 -0.55222545 -0.99616237 -0.85164879 -338.4382 0 1017454 -338.4382 -338.4382 -0.039708691 -0.038861277 -0.030714094 -0.049550701 -338.4382 0 Loop time of 15.0821 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.431977102 -338.438203235 -338.438203235 Force two-norm initial, final = 1.2132 9.3768e-05 Force max component initial, final = 1.1178 5.89256e-05 Final line search alpha, max atom move = 1 5.89256e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 83.31 Neigh | 1.5007 | 1.5007 | 1.5007 | 0.0 | 9.95 Comm | 0.347 | 0.347 | 0.347 | 0.0 | 2.30 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.01 Other | | 0.6691 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 Neighbor list builds = 130 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 : 1017454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017454 -338.57758 -338.57758 -178.51768 215.79917 170.81224 -922.16446 -338.57758 0 1017500 -338.58349 -338.58349 -50.933226 -50.291488 -161.93244 59.424251 -338.58349 0 1017600 -338.58377 -338.58377 -0.995371 -1.643299 -0.72443574 -0.61837824 -338.58377 0 1017700 -338.58378 -338.58378 -0.75887143 -1.3050526 0.32224287 -1.2938046 -338.58378 0 1017800 -338.58378 -338.58378 1.5153567 2.8048053 0.78483887 0.95642598 -338.58378 0 1017900 -338.58378 -338.58378 0.22853867 0.38349852 0.016542172 0.28557533 -338.58378 0 1018000 -338.58378 -338.58378 -0.1122586 -0.13758172 -0.14122269 -0.057971393 -338.58378 0 1018100 -338.58378 -338.58378 0.0022097742 -0.017266734 -0.017933609 0.041829666 -338.58378 0 1018200 -338.58378 -338.58378 -7.9305163e-05 0.00015054311 -0.00028368692 -0.00010477168 -338.58378 0 1018300 -338.58378 -338.58378 1.6397498e-08 1.0816091e-09 3.6423514e-08 1.168737e-08 -338.58378 0 1018400 -338.58378 -338.58378 -2.5959772e-08 -2.3573093e-08 -1.6595169e-08 -3.7711055e-08 -338.58378 0 1018500 -338.58378 -338.58378 -8.2181838e-10 9.2252232e-10 -1.8996809e-09 -1.4882966e-09 -338.58378 0 1018576 -338.58378 -338.58378 -1.8064303e-09 -2.5215409e-09 -3.3405399e-09 4.4278975e-10 -338.58378 0 Loop time of 42.2629 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.577583039 -338.583779209 -338.583779209 Force two-norm initial, final = 1.18651 5.25495e-12 Force max component initial, final = 1.09604 3.96911e-12 Final line search alpha, max atom move = 1 3.96911e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.179 | 38.179 | 38.179 | 0.0 | 90.34 Neigh | 1.2777 | 1.2777 | 1.2777 | 0.0 | 3.02 Comm | 0.8055 | 0.8055 | 0.8055 | 0.0 | 1.91 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.01 Other | | 1.997 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 107 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 : 1018576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018576 -338.71656 -338.71656 -166.75276 151.51071 209.39914 -861.16813 -338.71656 0 1018600 -338.72161 -338.72161 3.7084023 18.047631 5.1704988 -12.092923 -338.72161 0 1018700 -338.72213 -338.72213 -18.936353 6.1760146 1.9602046 -64.945279 -338.72213 0 1018800 -338.72215 -338.72215 -0.72525762 -3.7269582 -0.21647358 1.767659 -338.72215 0 1018900 -338.72215 -338.72215 -2.9403669 -3.6960461 -3.1251582 -1.9998964 -338.72215 0 1019000 -338.72215 -338.72215 -0.054547615 -0.33582223 0.02840944 0.14376995 -338.72215 0 1019100 -338.72215 -338.72215 0.0018084107 0.045673355 -0.06901154 0.028763417 -338.72215 0 1019200 -338.72215 -338.72215 5.5219843e-05 -0.00027507529 0.0001392954 0.00030143942 -338.72215 0 1019300 -338.72215 -338.72215 9.2731365e-07 1.2855052e-05 -6.6482181e-06 -3.4248931e-06 -338.72215 0 1019352 -338.72215 -338.72215 -7.9486489e-09 3.5805025e-09 4.0192568e-07 -4.2935213e-07 -338.72215 0 Loop time of 29.5012 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.716557308 -338.722151952 -338.722151952 Force two-norm initial, final = 1.10926 7.46839e-10 Force max component initial, final = 1.02324 5.10294e-10 Final line search alpha, max atom move = 1 5.10294e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.762 | 26.762 | 26.762 | 0.0 | 90.72 Neigh | 1.076 | 1.076 | 1.076 | 0.0 | 3.65 Comm | 0.52025 | 0.52025 | 0.52025 | 0.0 | 1.76 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0020454 | 0.0020454 | 0.0020454 | 0.0 | 0.01 Other | | 1.14 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1019352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019352 -338.84137 -338.84137 -149.02916 63.529836 250.26789 -760.8852 -338.84137 0 1019400 -338.84552 -338.84552 44.996606 39.530493 54.885211 40.574113 -338.84552 0 1019500 -338.84585 -338.84585 8.92217 15.245154 13.547847 -2.0264918 -338.84585 0 1019600 -338.84587 -338.84587 1.0378632 1.9617837 0.81230871 0.33949715 -338.84587 0 1019700 -338.84587 -338.84587 0.4974688 1.2769683 1.9134402 -1.698002 -338.84587 0 1019800 -338.84587 -338.84587 0.17087404 0.31620196 0.093212354 0.1032078 -338.84587 0 1019900 -338.84587 -338.84587 0.016204455 0.12214884 0.038903293 -0.11243877 -338.84587 0 1020000 -338.84587 -338.84587 -0.01179844 -0.0067794926 -0.008298487 -0.020317339 -338.84587 0 1020100 -338.84587 -338.84587 0.00026943672 0.0002063857 0.00026953964 0.00033238482 -338.84587 0 1020200 -338.84587 -338.84587 1.0597441e-06 1.1412588e-06 8.3354947e-07 1.204424e-06 -338.84587 0 1020236 -338.84587 -338.84587 1.1067582e-08 9.6086957e-09 1.4260598e-08 9.333453e-09 -338.84587 0 Loop time of 34.3456 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.841373034 -338.845872455 -338.845872455 Force two-norm initial, final = 0.99099 4.4903e-11 Force max component initial, final = 0.903846 1.69335e-11 Final line search alpha, max atom move = 1 1.69335e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.213 | 30.213 | 30.213 | 0.0 | 87.97 Neigh | 1.815 | 1.815 | 1.815 | 0.0 | 5.28 Comm | 0.70203 | 0.70203 | 0.70203 | 0.0 | 2.04 Output | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.06 Modify | 0.0022912 | 0.0022912 | 0.0022912 | 0.0 | 0.01 Other | | 1.592 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020236 -338.94494 -338.94494 -121.51752 -34.442703 291.49364 -621.60349 -338.94494 0 1020300 -338.94787 -338.94787 -21.767046 6.6919177 -32.814382 -39.178673 -338.94787 0 1020400 -338.94804 -338.94804 -8.39784 -13.990057 -5.0452866 -6.1581765 -338.94804 0 1020500 -338.94805 -338.94805 0.040167645 -0.28226776 -0.31429194 0.71706263 -338.94805 0 1020600 -338.94805 -338.94805 -0.56903526 -0.58617923 -0.41099769 -0.70992885 -338.94805 0 1020700 -338.94805 -338.94805 -0.0015145337 -0.011479093 0.17233033 -0.16539484 -338.94805 0 1020800 -338.94805 -338.94805 -0.013175021 -0.012086222 -0.028292548 0.00085370532 -338.94805 0 1020900 -338.94805 -338.94805 0.01176485 0.010664016 0.018186248 0.0064442864 -338.94805 0 1020934 -338.94805 -338.94805 0.013580212 0.021673121 0.015310038 0.0037574769 -338.94805 0 Loop time of 27.0181 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.944942868 -338.94804947 -338.94804947 Force two-norm initial, final = 0.845611 3.35551e-05 Force max component initial, final = 0.738229 2.57348e-05 Final line search alpha, max atom move = 1 2.57348e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.255 | 24.255 | 24.255 | 0.0 | 89.78 Neigh | 1.3225 | 1.3225 | 1.3225 | 0.0 | 4.89 Comm | 0.3407 | 0.3407 | 0.3407 | 0.0 | 1.26 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.08 Other | | 1.077 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020934 -339.02171 -339.02171 -90.899704 -144.99913 328.78802 -456.488 -339.02171 0 1021000 -339.02341 -339.02341 -2.6433473 0.17507985 -5.1376707 -2.9674511 -339.02341 0 1021100 -339.02347 -339.02347 -2.4829751 -0.78853471 -4.6697536 -1.9906372 -339.02347 0 1021200 -339.02347 -339.02347 -0.066380053 0.1583008 -1.5221637 1.1647227 -339.02347 0 1021300 -339.02347 -339.02347 -0.91460624 -1.2167491 -0.29316689 -1.2339027 -339.02347 0 1021400 -339.02347 -339.02347 -0.12068851 -0.20478833 -0.31554259 0.15826539 -339.02347 0 1021500 -339.02347 -339.02347 -0.13021628 -0.22632913 -0.22239659 0.058076889 -339.02347 0 1021600 -339.02347 -339.02347 -0.075178236 -0.14108948 -0.14761809 0.06317286 -339.02347 0 1021700 -339.02347 -339.02347 0.007126107 0.0046108099 0.050088817 -0.033321306 -339.02347 0 1021800 -339.02347 -339.02347 -0.003217205 0.000927295 -0.0039541512 -0.0066247589 -339.02347 0 1021900 -339.02347 -339.02347 -0.002643252 -0.0063912776 0.0017617782 -0.0033002565 -339.02347 0 1022000 -339.02347 -339.02347 4.7207666e-05 9.0141028e-05 3.1967931e-07 5.1162291e-05 -339.02347 0 1022098 -339.02347 -339.02347 2.7354308e-08 2.152386e-08 3.6104848e-08 2.4434217e-08 -339.02347 0 Loop time of 43.6611 on 1 procs for 1164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.021710951 -339.023470971 -339.023470971 Force two-norm initial, final = 0.708952 8.75186e-11 Force max component initial, final = 0.542039 4.28526e-11 Final line search alpha, max atom move = 1 4.28526e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.218 | 40.218 | 40.218 | 0.0 | 92.11 Neigh | 0.93881 | 0.93881 | 0.93881 | 0.0 | 2.15 Comm | 0.70725 | 0.70725 | 0.70725 | 0.0 | 1.62 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0030425 | 0.0030425 | 0.0030425 | 0.0 | 0.01 Other | | 1.793 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022098 -339.06894 -339.06894 -54.198096 -245.94013 357.75047 -274.40463 -339.06894 0 1022100 -339.0691 -339.0691 -42.233664 -27.427258 -81.376457 -17.897276 -339.0691 0 1022200 -339.0697 -339.0697 6.8305718 5.6222902 7.4210134 7.4484116 -339.0697 0 1022300 -339.0697 -339.0697 1.0016652 -1.1040617 1.3682601 2.7407973 -339.0697 0 1022400 -339.0697 -339.0697 0.57025749 1.5636345 -0.87238582 1.0195238 -339.0697 0 1022500 -339.0697 -339.0697 -0.067781252 0.12559533 -0.28273867 -0.046200412 -339.0697 0 1022600 -339.0697 -339.0697 0.31955718 0.22204197 0.28848741 0.44814215 -339.0697 0 1022700 -339.0697 -339.0697 0.0079417996 0.096842721 -0.054194967 -0.018822355 -339.0697 0 1022800 -339.0697 -339.0697 -0.0058523473 -0.01662368 -0.015487863 0.0145545 -339.0697 0 1022832 -339.0697 -339.0697 0.0027020983 0.011589892 0.034067276 -0.037550872 -339.0697 0 Loop time of 27.4849 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.068944319 -339.069701647 -339.069701647 Force two-norm initial, final = 0.618157 6.20387e-05 Force max component initial, final = 0.424749 4.45883e-05 Final line search alpha, max atom move = 1 4.45883e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.183 | 25.183 | 25.183 | 0.0 | 91.63 Neigh | 0.68764 | 0.68764 | 0.68764 | 0.0 | 2.50 Comm | 0.53269 | 0.53269 | 0.53269 | 0.0 | 1.94 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 1.079 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022832 -339.08738 -339.08738 -22.522894 -330.41044 372.16783 -109.32608 -339.08738 0 1022900 -339.08763 -339.08763 -6.635682 -5.9534138 -7.6391491 -6.3144831 -339.08763 0 1023000 -339.08764 -339.08764 0.010449124 1.0536508 -0.53737405 -0.48492938 -339.08764 0 1023100 -339.08764 -339.08764 0.89896859 1.8884986 0.53717772 0.27122941 -339.08764 0 1023200 -339.08764 -339.08764 -0.007464678 -0.06934647 -0.027101659 0.074054095 -339.08764 0 1023257 -339.08764 -339.08764 0.055253023 0.084327991 0.014401085 0.067029993 -339.08764 0 Loop time of 15.849 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.08737851 -339.087640465 -339.087640465 Force two-norm initial, final = 0.606385 0.000139783 Force max component initial, final = 0.441832 0.000100145 Final line search alpha, max atom move = 1 0.000100145 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 92.70 Neigh | 0.33428 | 0.33428 | 0.33428 | 0.0 | 2.11 Comm | 0.30403 | 0.30403 | 0.30403 | 0.0 | 1.92 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.5171 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76890 ave 76890 max 76890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76890 Ave neighs/atom = 662.845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023257 -339.081 -339.081 8.7927157 -390.36369 373.38461 43.357226 -339.081 0 1023300 -339.08119 -339.08119 -0.10331342 0.68744787 -0.14669983 -0.85068829 -339.08119 0 1023400 -339.08119 -339.08119 -0.4676411 -0.76996724 -0.61782179 -0.015134285 -339.08119 0 1023500 -339.08119 -339.08119 -0.096316418 0.5838736 -0.20327742 -0.66954543 -339.08119 0 1023600 -339.08119 -339.08119 -0.26808641 -0.19588108 -0.25962397 -0.34875418 -339.08119 0 1023700 -339.08119 -339.08119 0.0078400084 -0.0036707875 0.02006266 0.0071281523 -339.08119 0 1023800 -339.08119 -339.08119 0.00071913847 0.00091088752 0.00061127455 0.00063525334 -339.08119 0 1023900 -339.08119 -339.08119 6.2099377e-07 -1.5969714e-06 -7.3409047e-07 4.1940432e-06 -339.08119 0 1023972 -339.08119 -339.08119 -3.8039159e-09 -1.3064703e-08 3.4475012e-09 -1.7945459e-09 -339.08119 0 Loop time of 26.0729 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.080996523 -339.081194652 -339.081194652 Force two-norm initial, final = 0.643658 4.75843e-11 Force max component initial, final = 0.463426 1.55162e-11 Final line search alpha, max atom move = 1 1.55162e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.336 | 24.336 | 24.336 | 0.0 | 93.34 Neigh | 0.08004 | 0.08004 | 0.08004 | 0.0 | 0.31 Comm | 0.54051 | 0.54051 | 0.54051 | 0.0 | 2.07 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.01 Other | | 1.114 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76814 ave 76814 max 76814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76814 Ave neighs/atom = 662.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023972 -339.056 -339.056 30.313258 -421.73714 360.26441 152.4125 -339.056 0 1024000 -339.05635 -339.05635 2.8987338 -5.7305329 13.960632 0.46610246 -339.05635 0 1024100 -339.05636 -339.05636 0.6567172 1.2290859 -1.7570472 2.4981129 -339.05636 0 1024200 -339.05636 -339.05636 -0.26665128 -0.46037373 -0.65276382 0.31318371 -339.05636 0 1024300 -339.05637 -339.05637 -0.1939638 -0.42880184 -0.37456054 0.22147098 -339.05637 0 1024400 -339.05637 -339.05637 -0.21875579 -0.22032314 -0.32415236 -0.11179187 -339.05637 0 1024500 -339.05637 -339.05637 0.016501445 0.10209944 -0.056726473 0.0041313687 -339.05637 0 1024600 -339.05637 -339.05637 -0.00036124463 -0.0019721119 0.0019697305 -0.0010813525 -339.05637 0 1024700 -339.05637 -339.05637 7.3174556e-06 5.1928708e-06 7.2496476e-06 9.5098485e-06 -339.05637 0 1024800 -339.05637 -339.05637 -3.7946597e-09 -4.2548931e-08 1.3622898e-08 1.7542054e-08 -339.05637 0 1024886 -339.05637 -339.05637 2.9538331e-09 2.2651942e-09 3.0156449e-09 3.5806602e-09 -339.05637 0 Loop time of 33.6114 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.05599685 -339.056365184 -339.056365184 Force two-norm initial, final = 0.68517 8.27117e-12 Force max component initial, final = 0.500677 4.25063e-12 Final line search alpha, max atom move = 1 4.25063e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.258 | 31.258 | 31.258 | 0.0 | 93.00 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 1.18 Comm | 0.58137 | 0.58137 | 0.58137 | 0.0 | 1.73 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 1.373 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76778 ave 76778 max 76778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76778 Ave neighs/atom = 661.879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024886 -339.01949 -339.01949 44.571077 -418.97584 332.04058 220.6485 -339.01949 0 1024900 -339.01997 -339.01997 24.405161 41.53353 81.104808 -49.422854 -339.01997 0 1025000 -339.02003 -339.02003 5.2108927 7.0568206 8.7132359 -0.13737841 -339.02003 0 1025100 -339.02004 -339.02004 -0.23935535 -0.95076163 0.36505223 -0.13235665 -339.02004 0 1025200 -339.02004 -339.02004 -0.2488636 0.3251716 -1.1665979 0.094835512 -339.02004 0 1025300 -339.02004 -339.02004 0.23351307 0.72547259 0.10712781 -0.1320612 -339.02004 0 1025400 -339.02004 -339.02004 -0.088770245 0.12152425 -0.27885172 -0.10898327 -339.02004 0 1025500 -339.02004 -339.02004 -0.031938456 0.020270762 -0.013404872 -0.10268126 -339.02004 0 1025600 -339.02004 -339.02004 0.0092137795 0.0093455972 0.010230459 0.0080652827 -339.02004 0 1025700 -339.02004 -339.02004 0.0036432118 0.006802355 0.002890052 0.0012372284 -339.02004 0 1025800 -339.02004 -339.02004 -8.100331e-05 0.00040880991 0.0050204581 -0.005672278 -339.02004 0 1025900 -339.02004 -339.02004 -0.00088491142 0.0032610837 -0.0023996007 -0.0035162173 -339.02004 0 1026000 -339.02004 -339.02004 0.0010550936 0.0029618235 -0.0007487341 0.00095219145 -339.02004 0 1026100 -339.02004 -339.02004 -4.0805607e-09 4.7987696e-09 -5.2216883e-09 -1.1818763e-08 -339.02004 0 1026108 -339.02004 -339.02004 4.8976911e-08 6.087148e-08 1.3694882e-08 7.2364371e-08 -339.02004 0 Loop time of 45.4479 on 1 procs for 1222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.019486739 -339.020036216 -339.020036216 Force two-norm initial, final = 0.69132 1.16366e-10 Force max component initial, final = 0.497419 8.59058e-11 Final line search alpha, max atom move = 1 8.59058e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.719 | 41.719 | 41.719 | 0.0 | 91.80 Neigh | 0.95284 | 0.95284 | 0.95284 | 0.0 | 2.10 Comm | 0.96444 | 0.96444 | 0.96444 | 0.0 | 2.12 Output | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.00 Modify | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.04 Other | | 1.791 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 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 : 1026108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026108 -338.97844 -338.97844 51.192137 -389.0855 290.29227 252.36963 -338.97844 0 1026200 -338.97905 -338.97905 -0.010335997 -0.18027937 -0.56813882 0.7174102 -338.97905 0 1026300 -338.97905 -338.97905 -0.44423089 -1.2621386 -0.67175107 0.60119696 -338.97905 0 1026400 -338.97906 -338.97906 0.1274975 1.0538577 -0.10683977 -0.56452543 -338.97906 0 1026500 -338.97906 -338.97906 -0.32073218 -0.28282474 -0.18422303 -0.49514877 -338.97906 0 1026600 -338.97906 -338.97906 -0.00074623392 0.042937657 0.055150776 -0.10032714 -338.97906 0 1026700 -338.97906 -338.97906 -0.0010880933 -0.0063767221 -1.5528916e-05 0.0031279711 -338.97906 0 1026800 -338.97906 -338.97906 7.9214397e-05 0.00068831938 -4.8754864e-05 -0.00040192132 -338.97906 0 1026900 -338.97906 -338.97906 3.4590572e-09 -4.5628433e-09 5.5929988e-09 9.3470159e-09 -338.97906 0 1026950 -338.97906 -338.97906 4.6193308e-09 6.9400981e-09 -3.423387e-09 1.0341281e-08 -338.97906 0 Loop time of 31.065 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.978436125 -338.979055546 -338.979055546 Force two-norm initial, final = 0.655876 2.03664e-11 Force max component initial, final = 0.461961 1.22771e-11 Final line search alpha, max atom move = 1 1.22771e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.592 | 28.592 | 28.592 | 0.0 | 92.04 Neigh | 0.5443 | 0.5443 | 0.5443 | 0.0 | 1.75 Comm | 0.44868 | 0.44868 | 0.44868 | 0.0 | 1.44 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.01 Other | | 1.477 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1026950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026950 -338.93894 -338.93894 50.940261 -332.33024 238.7069 246.44413 -338.93894 0 1027000 -338.93946 -338.93946 -1.5360104 3.3359354 -7.3163447 -0.62762196 -338.93946 0 1027100 -338.93948 -338.93948 0.71947051 3.7718871 -1.1250297 -0.48844582 -338.93948 0 1027200 -338.93948 -338.93948 -0.13737819 0.40086794 -1.595044 0.7820415 -338.93948 0 1027300 -338.93948 -338.93948 0.038419503 0.15637177 -0.32880793 0.28769466 -338.93948 0 1027400 -338.93948 -338.93948 -0.027975071 -0.095451085 0.20871858 -0.19719271 -338.93948 0 1027500 -338.93948 -338.93948 0.00013089654 0.00027256797 -0.0027154104 0.0028355321 -338.93948 0 1027600 -338.93948 -338.93948 -2.4762759e-05 4.3589815e-05 3.6177173e-05 -0.00015405526 -338.93948 0 1027697 -338.93948 -338.93948 -6.6922107e-07 -1.6084015e-06 4.3407738e-07 -8.3333905e-07 -338.93948 0 Loop time of 27.6805 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.93894087 -338.939484415 -338.939484415 Force two-norm initial, final = 0.57385 7.05219e-09 Force max component initial, final = 0.394606 1.9105e-09 Final line search alpha, max atom move = 1 1.9105e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.287 | 25.287 | 25.287 | 0.0 | 91.35 Neigh | 0.56324 | 0.56324 | 0.56324 | 0.0 | 2.03 Comm | 0.54204 | 0.54204 | 0.54204 | 0.0 | 1.96 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.01 Other | | 1.286 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1027697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027697 -338.90585 -338.90585 41.249198 -261.86546 180.10747 205.50558 -338.90585 0 1027700 -338.90594 -338.90594 -33.241515 -45.489194 -110.07959 55.844241 -338.90594 0 1027800 -338.90621 -338.90621 3.4441903 5.8749892 9.179956 -4.7223743 -338.90621 0 1027900 -338.90622 -338.90622 0.3575879 1.325635 0.86510791 -1.1179792 -338.90622 0 1028000 -338.90622 -338.90622 -0.50826061 -0.88813176 -0.16375266 -0.47289743 -338.90622 0 1028100 -338.90622 -338.90622 -0.082619306 -0.38936457 -0.1381193 0.27962595 -338.90622 0 1028200 -338.90622 -338.90622 -0.067841498 0.061456145 -0.054161939 -0.2108187 -338.90622 0 1028300 -338.90622 -338.90622 -0.024357151 0.047957471 0.046146826 -0.16717575 -338.90622 0 1028400 -338.90622 -338.90622 -0.0047866403 4.4678272e-05 0.020181452 -0.034586051 -338.90622 0 1028500 -338.90622 -338.90622 -0.017686918 -0.010963573 0.0093692586 -0.051466439 -338.90622 0 1028600 -338.90622 -338.90622 -0.016351575 -0.019190021 -0.021224398 -0.0086403053 -338.90622 0 1028700 -338.90622 -338.90622 0.00020000341 0.00024274274 0.00025394252 0.00010332499 -338.90622 0 1028800 -338.90622 -338.90622 1.7785166e-06 -2.034183e-05 2.3598347e-05 2.0790335e-06 -338.90622 0 1028900 -338.90622 -338.90622 -1.5829611e-08 -2.6814276e-09 4.3725396e-09 -4.9179944e-08 -338.90622 0 1028999 -338.90622 -338.90622 5.2396611e-09 1.828043e-08 4.7972108e-09 -7.3586573e-09 -338.90622 0 Loop time of 47.5247 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90584556 -338.906216388 -338.906216388 Force two-norm initial, final = 0.455364 2.66582e-11 Force max component initial, final = 0.310958 2.17137e-11 Final line search alpha, max atom move = 1 2.17137e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.188 | 44.188 | 44.188 | 0.0 | 92.98 Neigh | 0.31733 | 0.31733 | 0.31733 | 0.0 | 0.67 Comm | 0.74654 | 0.74654 | 0.74654 | 0.0 | 1.57 Output | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.00 Modify | 0.044186 | 0.044186 | 0.044186 | 0.0 | 0.09 Other | | 2.228 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1028999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028999 -338.88264 -338.88264 29.694836 -174.09103 118.1237 145.05183 -338.88264 0 1029000 -338.88267 -338.88267 -29.603552 -32.384441 -0.17399124 -56.252222 -338.88267 0 1029100 -338.88282 -338.88282 -0.70787941 -4.2180162 -4.204224 6.298602 -338.88282 0 1029200 -338.88282 -338.88282 1.3338067 4.1866152 -2.0044146 1.8192193 -338.88282 0 1029300 -338.88282 -338.88282 -0.26262172 -0.050896162 -0.62584306 -0.11112594 -338.88282 0 1029400 -338.88282 -338.88282 0.0033567204 -0.078873369 -0.050226317 0.13916985 -338.88282 0 1029500 -338.88282 -338.88282 0.083336728 0.033565797 0.087985378 0.12845901 -338.88282 0 1029600 -338.88282 -338.88282 0.052641468 0.075786678 0.064658535 0.017479191 -338.88282 0 1029700 -338.88282 -338.88282 -0.037169921 -0.035358317 -0.033183505 -0.04296794 -338.88282 0 1029800 -338.88282 -338.88282 -0.0036158699 0.0011795572 -0.007776725 -0.0042504419 -338.88282 0 1029900 -338.88282 -338.88282 -7.6064774e-06 -7.9720659e-06 -8.9195151e-06 -5.9278511e-06 -338.88282 0 1029975 -338.88282 -338.88282 -1.7270639e-08 -9.7300874e-09 -1.8842456e-08 -2.3239374e-08 -338.88282 0 Loop time of 35.663 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.882637186 -338.882820147 -338.882820147 Force two-norm initial, final = 0.307837 4.19464e-11 Force max component initial, final = 0.20674 2.75964e-11 Final line search alpha, max atom move = 1 2.75964e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.09 | 33.09 | 33.09 | 0.0 | 92.79 Neigh | 0.38685 | 0.38685 | 0.38685 | 0.0 | 1.08 Comm | 0.64869 | 0.64869 | 0.64869 | 0.0 | 1.82 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.12 Other | | 1.494 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1029975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029975 -338.87154 -338.87154 13.752153 -82.628033 54.715514 69.168977 -338.87154 0 1030000 -338.87158 -338.87158 1.5287114 2.6249369 -2.4276315 4.3888287 -338.87158 0 1030100 -338.87158 -338.87158 -0.27048887 0.28833595 -0.15755289 -0.94224966 -338.87158 0 1030200 -338.87158 -338.87158 -0.99329416 -1.0797164 -0.68187942 -1.2182867 -338.87158 0 1030300 -338.87158 -338.87158 0.039610485 0.27357208 0.16095333 -0.31569396 -338.87158 0 1030400 -338.87158 -338.87158 -0.057699803 -0.093564092 -0.0067008262 -0.072834491 -338.87158 0 1030500 -338.87158 -338.87158 0.0012162538 -0.0048235372 -0.0048079269 0.013280225 -338.87158 0 1030600 -338.87158 -338.87158 -0.0027942742 -0.0056734921 -0.0076702071 0.0049608765 -338.87158 0 1030627 -338.87158 -338.87158 0.0097731818 0.017375538 0.0089584523 0.0029855545 -338.87158 0 Loop time of 23.7294 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871536776 -338.871580979 -338.871580979 Force two-norm initial, final = 0.145789 2.55344e-05 Force max component initial, final = 0.0981286 2.06369e-05 Final line search alpha, max atom move = 1 2.06369e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 93.83 Neigh | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.66 Comm | 0.25177 | 0.25177 | 0.25177 | 0.0 | 1.06 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.09 Other | | 1.034 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1030627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030627 -338.87354 -338.87354 -2.6682238 15.41886 -11.005782 -12.417749 -338.87354 0 1030700 -338.87355 -338.87355 0.81532013 1.908355 1.145082 -0.60747659 -338.87355 0 1030800 -338.87355 -338.87355 0.012667866 0.64360732 0.33398577 -0.93958949 -338.87355 0 1030900 -338.87355 -338.87355 -0.4871884 -0.84475697 -0.60143712 -0.015371127 -338.87355 0 1031000 -338.87355 -338.87355 0.30625893 0.10213688 0.49015308 0.32648683 -338.87355 0 1031100 -338.87355 -338.87355 0.048777362 0.035374105 0.049778877 0.061179105 -338.87355 0 1031200 -338.87355 -338.87355 -0.00043460186 -0.0056845029 -0.0059003345 0.010281032 -338.87355 0 1031300 -338.87355 -338.87355 -0.0027156763 -0.0020901106 -0.0025184937 -0.0035384246 -338.87355 0 1031400 -338.87355 -338.87355 -2.2438189e-08 -2.774748e-08 -6.9067409e-09 -3.2660345e-08 -338.87355 0 1031500 -338.87355 -338.87355 -2.9666446e-08 -6.3479848e-08 1.8049153e-09 -2.7324406e-08 -338.87355 0 1031554 -338.87355 -338.87355 2.3433631e-09 6.2239311e-09 -1.9529509e-09 2.7591091e-09 -338.87355 0 Loop time of 33.6292 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873542499 -338.873548029 -338.873548029 Force two-norm initial, final = 0.0284789 1.21522e-11 Force max component initial, final = 0.0183117 7.39152e-12 Final line search alpha, max atom move = 1 7.39152e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.375 | 31.375 | 31.375 | 0.0 | 93.30 Neigh | 0.096939 | 0.096939 | 0.096939 | 0.0 | 0.29 Comm | 0.80069 | 0.80069 | 0.80069 | 0.0 | 2.38 Output | 0.020891 | 0.020891 | 0.020891 | 0.0 | 0.06 Modify | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.07 Other | | 1.313 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031554 -338.88848 -338.88848 -19.050999 109.63537 -74.279571 -92.508798 -338.88848 0 1031600 -338.88855 -338.88855 1.4895616 -0.052903376 2.7293319 1.7922564 -338.88855 0 1031700 -338.88855 -338.88855 -0.78146498 1.8302766 -1.6692078 -2.5054637 -338.88855 0 1031800 -338.88856 -338.88856 -0.1273763 -0.41049578 0.61158485 -0.58321796 -338.88856 0 1031900 -338.88856 -338.88856 0.1190301 0.13904397 0.16012171 0.057924599 -338.88856 0 1032000 -338.88856 -338.88856 0.003418044 -0.052931121 0.088555583 -0.02537033 -338.88856 0 1032089 -338.88856 -338.88856 -0.0017289771 0.0034441228 0.017182934 -0.025813988 -338.88856 0 Loop time of 19.6013 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888478702 -338.888555514 -338.888555514 Force two-norm initial, final = 0.19477 4.9857e-05 Force max component initial, final = 0.130204 3.0658e-05 Final line search alpha, max atom move = 1 3.0658e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.117 | 18.117 | 18.117 | 0.0 | 92.43 Neigh | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.88 Comm | 0.42777 | 0.42777 | 0.42777 | 0.0 | 2.18 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.8826 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 1032089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032089 -338.91498 -338.91498 -33.793736 198.5367 -138.0404 -161.87751 -338.91498 0 1032100 -338.91516 -338.91516 -2.232176 -0.27608267 -10.648295 4.2278502 -338.91516 0 1032200 -338.91521 -338.91521 4.1598267 7.5433224 -0.50720609 5.4433638 -338.91521 0 1032300 -338.91521 -338.91521 -0.041135066 -0.38115057 0.079691985 0.17805339 -338.91521 0 1032400 -338.91521 -338.91521 0.054725333 -0.56318567 -0.091966202 0.81932788 -338.91521 0 1032500 -338.91521 -338.91521 -0.16869525 -0.077879644 -0.13934615 -0.28885994 -338.91521 0 1032600 -338.91521 -338.91521 0.025433988 0.0059074563 0.0047990257 0.065595482 -338.91521 0 1032700 -338.91521 -338.91521 -0.016530896 -0.025699806 0.0079894241 -0.031882305 -338.91521 0 1032718 -338.91521 -338.91521 -0.025013411 -0.019704703 -0.01174275 -0.04359278 -338.91521 0 Loop time of 23.1643 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914975109 -338.915208907 -338.915208907 Force two-norm initial, final = 0.350418 6.11598e-05 Force max component initial, final = 0.235778 5.17727e-05 Final line search alpha, max atom move = 1 5.17727e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.316 | 21.316 | 21.316 | 0.0 | 92.02 Neigh | 0.35779 | 0.35779 | 0.35779 | 0.0 | 1.54 Comm | 0.53408 | 0.53408 | 0.53408 | 0.0 | 2.31 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.01 Other | | 0.9543 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1032718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032718 -338.95038 -338.95038 -44.359581 278.0448 -196.52802 -214.59552 -338.95038 0 1032800 -338.95079 -338.95079 -3.1038597 -10.819147 4.4120666 -2.9044985 -338.95079 0 1032900 -338.9508 -338.9508 0.4009918 2.4095953 -0.77201733 -0.4346026 -338.9508 0 1033000 -338.9508 -338.9508 0.40637446 0.71471139 0.8762896 -0.3718776 -338.9508 0 1033100 -338.9508 -338.9508 -0.064208314 -0.088949669 0.0027783638 -0.10645364 -338.9508 0 1033200 -338.9508 -338.9508 -0.080147403 -0.052481664 -0.1489596 -0.039000948 -338.9508 0 1033300 -338.9508 -338.9508 -0.065538725 -0.018399924 -0.09416803 -0.084048221 -338.9508 0 1033400 -338.9508 -338.9508 -0.0061567432 -0.0084571542 -0.0063436071 -0.0036694684 -338.9508 0 1033409 -338.9508 -338.9508 0.0010333984 -0.00012145947 -0.0029368547 0.0061585092 -338.9508 0 Loop time of 25.5505 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.950375828 -338.950797437 -338.950797437 Force two-norm initial, final = 0.484075 8.12152e-06 Force max component initial, final = 0.330184 7.3139e-06 Final line search alpha, max atom move = 1 7.3139e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 90.92 Neigh | 0.50753 | 0.50753 | 0.50753 | 0.0 | 1.99 Comm | 0.44863 | 0.44863 | 0.44863 | 0.0 | 1.76 Output | 0.016764 | 0.016764 | 0.016764 | 0.0 | 0.07 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.09 Other | | 1.324 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 1033409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033409 -338.99074 -338.99074 -50.201473 343.96635 -250.75653 -243.81424 -338.99074 0 1033500 -338.9913 -338.9913 0.89548682 2.3465082 -5.6175331 5.9574854 -338.9913 0 1033600 -338.99131 -338.99131 1.6351019 0.99590021 1.826903 2.0825024 -338.99131 0 1033700 -338.99131 -338.99131 0.022746863 -0.081051969 0.026615258 0.1226773 -338.99131 0 1033800 -338.99131 -338.99131 -0.035800124 -0.024099739 -0.048535554 -0.034765078 -338.99131 0 1033900 -338.99131 -338.99131 -0.00040835613 -0.0014014526 0.0032217753 -0.0030453911 -338.99131 0 1034000 -338.99131 -338.99131 -0.00034820099 0.0010554731 -0.002860745 0.00076066889 -338.99131 0 1034100 -338.99131 -338.99131 -0.0027720421 -0.0012843058 -0.0026065776 -0.0044252429 -338.99131 0 1034200 -338.99131 -338.99131 1.9463952e-06 -2.7030614e-07 3.1486328e-07 5.7946284e-06 -338.99131 0 1034300 -338.99131 -338.99131 -2.6513048e-08 -4.3828967e-08 -1.4410081e-09 -3.426917e-08 -338.99131 0 1034326 -338.99131 -338.99131 6.0057639e-10 2.7354626e-09 -2.6081199e-09 1.6743865e-09 -338.99131 0 Loop time of 34.0111 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.990742752 -338.991307321 -338.991307321 Force two-norm initial, final = 0.58897 7.37976e-12 Force max component initial, final = 0.408441 3.24695e-12 Final line search alpha, max atom move = 1 3.24695e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.451 | 31.451 | 31.451 | 0.0 | 92.47 Neigh | 0.69377 | 0.69377 | 0.69377 | 0.0 | 2.04 Comm | 0.55867 | 0.55867 | 0.55867 | 0.0 | 1.64 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.01 Other | | 1.305 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1034326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034326 -339.03083 -339.03083 -49.446456 391.13919 -298.79815 -240.6804 -339.03083 0 1034400 -339.03141 -339.03141 8.607029 4.9671074 8.9544992 11.89948 -339.03141 0 1034500 -339.03142 -339.03142 0.23286771 0.11425586 1.0262105 -0.44186318 -339.03142 0 1034600 -339.03142 -339.03142 0.41277151 -0.49849916 1.2030838 0.53372994 -339.03142 0 1034700 -339.03142 -339.03142 0.0074251107 0.53787219 -0.22935429 -0.28624257 -339.03142 0 1034800 -339.03142 -339.03142 0.14689267 0.31829128 0.1523427 -0.029955972 -339.03142 0 1034894 -339.03142 -339.03142 0.005870014 0.0086366524 0.023355857 -0.014382467 -339.03142 0 Loop time of 21.6956 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.030825179 -339.031423626 -339.031423626 Force two-norm initial, final = 0.656245 3.45638e-05 Force max component initial, final = 0.464424 2.77378e-05 Final line search alpha, max atom move = 1 2.77378e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 88.30 Neigh | 1.1453 | 1.1453 | 1.1453 | 0.0 | 5.28 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 1.39 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.01 Other | | 1.09 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034894 -339.06428 -339.06428 -39.506489 415.38103 -336.27224 -197.62825 -339.06428 0 1034900 -339.06465 -339.06465 -17.258739 7.3581846 -18.197098 -40.937303 -339.06465 0 1035000 -339.06476 -339.06476 -3.1434119 -0.18517568 -7.3011163 -1.9439436 -339.06476 0 1035100 -339.06477 -339.06477 -0.44746774 -1.1512464 -0.17613877 -0.015017993 -339.06477 0 1035200 -339.06477 -339.06477 0.90361149 0.021924341 1.3899641 1.298946 -339.06477 0 1035300 -339.06477 -339.06477 -0.041340214 -0.17415315 0.23234918 -0.18221667 -339.06477 0 1035400 -339.06477 -339.06477 -0.010149174 -0.0091278211 0.00096507737 -0.022284779 -339.06477 0 1035500 -339.06477 -339.06477 -0.0017593606 -0.0029118972 0.00024683642 -0.0026130209 -339.06477 0 1035600 -339.06477 -339.06477 0.00124081 0.0013470168 0.0013774106 0.00099800263 -339.06477 0 1035700 -339.06477 -339.06477 -1.7989919e-07 -2.1068763e-07 -1.6793621e-07 -1.6107374e-07 -339.06477 0 1035800 -339.06477 -339.06477 9.2188253e-09 3.8778338e-09 1.476037e-08 9.0182718e-09 -339.06477 0 1035821 -339.06477 -339.06477 5.1411331e-09 1.4482914e-09 5.5510328e-09 8.4240751e-09 -339.06477 0 Loop time of 34.2218 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.064280803 -339.064768221 -339.064768221 Force two-norm initial, final = 0.680327 1.44235e-11 Force max component initial, final = 0.493169 1.00024e-11 Final line search alpha, max atom move = 1 1.00024e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.367 | 31.367 | 31.367 | 0.0 | 91.66 Neigh | 0.68409 | 0.68409 | 0.68409 | 0.0 | 2.00 Comm | 0.58243 | 0.58243 | 0.58243 | 0.0 | 1.70 Output | 0.0169 | 0.0169 | 0.0169 | 0.0 | 0.05 Modify | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.07 Other | | 1.548 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1035821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035821 -339.08409 -339.08409 -23.996102 409.58894 -364.33936 -117.23789 -339.08409 0 1035900 -339.08439 -339.08439 0.34932046 0.44497019 0.076545371 0.52644583 -339.08439 0 1036000 -339.08439 -339.08439 -0.18990202 -0.47780728 0.32726206 -0.41916084 -339.08439 0 1036100 -339.08439 -339.08439 -0.036326508 -0.15757312 0.31682291 -0.26822931 -339.08439 0 1036200 -339.08439 -339.08439 -0.027131928 -0.11491407 -0.095341421 0.12885971 -339.08439 0 1036300 -339.08439 -339.08439 0.10879837 0.087335267 0.1452544 0.093805456 -339.08439 0 1036400 -339.08439 -339.08439 0.04249265 0.079511818 0.054027893 -0.0060617611 -339.08439 0 1036500 -339.08439 -339.08439 0.0035242432 0.023082999 0.0030711765 -0.015581446 -339.08439 0 1036600 -339.08439 -339.08439 0.005942271 0.0093623275 0.011331768 -0.0028672823 -339.08439 0 1036700 -339.08439 -339.08439 4.9575633e-07 -2.9771797e-07 -1.7271445e-07 1.9577014e-06 -339.08439 0 1036800 -339.08439 -339.08439 -1.0173986e-08 -1.8272701e-08 -1.4902395e-08 2.6531368e-09 -339.08439 0 1036814 -339.08439 -339.08439 -7.3310925e-09 -2.577892e-08 -1.0114446e-09 4.7970872e-09 -339.08439 0 Loop time of 36.1544 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.084094516 -339.084392584 -339.084392584 Force two-norm initial, final = 0.666949 3.92455e-11 Force max component initial, final = 0.486265 3.05912e-11 Final line search alpha, max atom move = 1 3.05912e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.692 | 33.692 | 33.692 | 0.0 | 93.19 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 0.84 Comm | 0.62514 | 0.62514 | 0.62514 | 0.0 | 1.73 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.022984 | 0.022984 | 0.022984 | 0.0 | 0.06 Other | | 1.511 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1036814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036814 -339.08335 -339.08335 2.4318916 375.50696 -375.92202 7.7107323 -339.08335 0 1036900 -339.08353 -339.08353 -1.0071636 -1.4792422 -1.8197612 0.27751266 -339.08353 0 1037000 -339.08353 -339.08353 0.61321452 1.6316182 0.23151731 -0.023492001 -339.08353 0 1037100 -339.08353 -339.08353 -0.43909542 -1.1982744 -0.46110435 0.34209247 -339.08353 0 1037200 -339.08353 -339.08353 0.062536512 0.40644975 0.54071623 -0.75955645 -339.08353 0 1037300 -339.08353 -339.08353 -0.010986477 -0.096111797 -0.02262294 0.085775306 -339.08353 0 1037400 -339.08353 -339.08353 -0.02348359 -0.025553222 -0.019297763 -0.025599787 -339.08353 0 1037500 -339.08353 -339.08353 0.010758493 0.016974276 0.0095138898 0.0057873115 -339.08353 0 1037575 -339.08353 -339.08353 -0.00012875125 0.0025431019 -0.0075498702 0.0046205145 -339.08353 0 Loop time of 27.6073 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.083345046 -339.08353166 -339.08353166 Force two-norm initial, final = 0.631031 1.09865e-05 Force max component initial, final = 0.446282 8.96648e-06 Final line search alpha, max atom move = 1 8.96648e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.523 | 25.523 | 25.523 | 0.0 | 92.45 Neigh | 0.031839 | 0.031839 | 0.031839 | 0.0 | 0.12 Comm | 0.49974 | 0.49974 | 0.49974 | 0.0 | 1.81 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.07 Other | | 1.534 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037575 -339.05638 -339.05638 33.400356 310.92959 -375.32199 164.59346 -339.05638 0 1037600 -339.05673 -339.05673 0.32152462 -1.9999935 -3.0077329 5.9723003 -339.05673 0 1037700 -339.05675 -339.05675 1.5560807 9.4451516 3.9930194 -8.769929 -339.05675 0 1037800 -339.05676 -339.05676 0.19335859 0.42394484 0.37707399 -0.22094307 -339.05676 0 1037900 -339.05676 -339.05676 -0.11429684 -0.049556164 0.029032655 -0.32236701 -339.05676 0 1038000 -339.05676 -339.05676 -0.181556 0.11130847 0.13826348 -0.79423996 -339.05676 0 1038100 -339.05676 -339.05676 -0.023209799 -0.04181761 0.032315242 -0.060127028 -339.05676 0 1038193 -339.05676 -339.05676 -0.0062599779 -0.0091288192 0.0012137299 -0.010864844 -339.05676 0 Loop time of 23.2921 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.056382728 -339.056755272 -339.056755272 Force two-norm initial, final = 0.613842 2.33052e-05 Force max component initial, final = 0.445564 1.28974e-05 Final line search alpha, max atom move = 1 1.28974e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 89.68 Neigh | 0.83358 | 0.83358 | 0.83358 | 0.0 | 3.58 Comm | 0.51404 | 0.51404 | 0.51404 | 0.0 | 2.21 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.09 Other | | 1.033 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038193 -339 -339 70.100864 224.26349 -361.37418 347.41328 -339 0 1038200 -339.00072 -339.00072 3.6975765 -18.288202 -42.301088 71.68202 -339.00072 0 1038300 -339.00106 -339.00106 -1.6917784 -8.3019051 -3.8568456 7.0834155 -339.00106 0 1038400 -339.00106 -339.00106 -0.15006235 -0.53282392 0.73163583 -0.64899895 -339.00106 0 1038500 -339.00107 -339.00107 0.014638919 0.40083011 -0.18441203 -0.17250131 -339.00107 0 1038600 -339.00107 -339.00107 0.015075136 -0.0016087808 0.0075627301 0.039271459 -339.00107 0 1038700 -339.00107 -339.00107 -0.035981472 -0.12892963 0.017630507 0.0033547073 -339.00107 0 1038800 -339.00107 -339.00107 -0.0026422521 -0.0024027217 0.01054199 -0.016066025 -339.00107 0 1038900 -339.00107 -339.00107 -0.00044354567 0.00012023126 -0.00057223154 -0.00087863674 -339.00107 0 1039000 -339.00107 -339.00107 -9.4538398e-05 -0.00022534593 4.0254162e-05 -9.8523427e-05 -339.00107 0 1039100 -339.00107 -339.00107 -2.524575e-07 -2.7683641e-07 -2.7393182e-07 -2.0660427e-07 -339.00107 0 1039124 -339.00107 -339.00107 2.411734e-08 3.073237e-08 4.1896626e-09 3.7429987e-08 -339.00107 0 Loop time of 34.4162 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.000001553 -339.001065309 -339.001065309 Force two-norm initial, final = 0.664074 6.19585e-11 Force max component initial, final = 0.429024 4.44302e-11 Final line search alpha, max atom move = 1 4.44302e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.56 | 31.56 | 31.56 | 0.0 | 91.70 Neigh | 0.67685 | 0.67685 | 0.67685 | 0.0 | 1.97 Comm | 0.48699 | 0.48699 | 0.48699 | 0.0 | 1.42 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.035083 | 0.035083 | 0.035083 | 0.0 | 0.10 Other | | 1.657 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1039124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039124 -338.91441 -338.91441 105.57769 115.18313 -331.97854 533.52849 -338.91441 0 1039200 -338.91663 -338.91663 14.352939 6.4049922 34.647005 2.0068188 -338.91663 0 1039300 -338.91665 -338.91665 -0.043035345 -0.13059031 -0.79439612 0.7958804 -338.91665 0 1039400 -338.91665 -338.91665 0.75685816 2.4672489 0.11798694 -0.31466134 -338.91665 0 1039500 -338.91665 -338.91665 1.0845471 0.81818211 2.0144721 0.42098709 -338.91665 0 1039600 -338.91665 -338.91665 0.22972239 0.33448788 0.43900096 -0.084321672 -338.91665 0 1039700 -338.91665 -338.91665 -0.041926402 -0.014612731 0.015392595 -0.12655907 -338.91665 0 1039800 -338.91665 -338.91665 -0.10754866 -0.055969345 -0.10740876 -0.15926789 -338.91665 0 1039900 -338.91665 -338.91665 0.03647242 0.048675187 0.029352821 0.031389253 -338.91665 0 1040000 -338.91665 -338.91665 8.731158e-05 0.00088363929 -0.00036542933 -0.00025627522 -338.91665 0 1040100 -338.91665 -338.91665 3.7205792e-05 2.8736463e-05 0.00021120164 -0.00012832073 -338.91665 0 1040200 -338.91665 -338.91665 3.9314955e-07 4.042003e-07 3.5784362e-07 4.1740473e-07 -338.91665 0 1040300 -338.91665 -338.91665 2.4065637e-09 -2.9714193e-08 6.8105058e-10 3.6252834e-08 -338.91665 0 1040400 -338.91665 -338.91665 -5.0797329e-09 -7.6454661e-09 -9.1549146e-09 1.561182e-09 -338.91665 0 1040404 -338.91665 -338.91665 4.3755515e-09 6.7434157e-09 -1.3765962e-09 7.759835e-09 -338.91665 0 Loop time of 47.1022 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914406159 -338.916653328 -338.916653328 Force two-norm initial, final = 0.782464 1.40529e-11 Force max component initial, final = 0.633456 9.2114e-12 Final line search alpha, max atom move = 1 9.2114e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.611 | 43.611 | 43.611 | 0.0 | 92.59 Neigh | 0.52521 | 0.52521 | 0.52521 | 0.0 | 1.12 Comm | 0.98665 | 0.98665 | 0.98665 | 0.0 | 2.09 Output | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.00 Modify | 0.0033472 | 0.0033472 | 0.0033472 | 0.0 | 0.01 Other | | 1.975 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040404 -338.80323 -338.80323 139.22862 5.1064021 -294.84377 707.42324 -338.80323 0 1040500 -338.80694 -338.80694 10.316008 25.47916 19.841072 -14.372207 -338.80694 0 1040600 -338.80696 -338.80696 -1.6135288 -2.0599461 -3.0699618 0.28932144 -338.80696 0 1040700 -338.80696 -338.80696 0.59089054 1.215164 0.50754134 0.049966255 -338.80696 0 1040800 -338.80696 -338.80696 0.01519354 0.12027315 0.24499726 -0.31968978 -338.80696 0 1040900 -338.80696 -338.80696 0.0031594213 0.01565228 -0.050311088 0.044137072 -338.80696 0 1041000 -338.80696 -338.80696 -0.0026455836 -0.051448594 -0.017348163 0.060860006 -338.80696 0 1041100 -338.80696 -338.80696 0.017487666 0.014472259 -0.0097240953 0.047714836 -338.80696 0 1041200 -338.80696 -338.80696 0.0038751348 0.0036487514 0.0019298737 0.0060467792 -338.80696 0 1041229 -338.80696 -338.80696 0.0040600204 0.0066205644 0.0072770218 -0.0017175248 -338.80696 0 Loop time of 30.9421 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.803227359 -338.806961756 -338.806961756 Force two-norm initial, final = 0.944425 1.46766e-05 Force max component initial, final = 0.84004 8.64466e-06 Final line search alpha, max atom move = 1 8.64466e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.975 | 27.975 | 27.975 | 0.0 | 90.41 Neigh | 0.97704 | 0.97704 | 0.97704 | 0.0 | 3.16 Comm | 0.40353 | 0.40353 | 0.40353 | 0.0 | 1.30 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.584 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1041229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041229 -338.67268 -338.67268 166.24065 -98.114253 -253.34421 850.1804 -338.67268 0 1041300 -338.67773 -338.67773 7.9744799 5.3916117 10.302881 8.2289476 -338.67773 0 1041400 -338.67785 -338.67785 -0.72279428 -1.7401995 -0.23699581 -0.19118753 -338.67785 0 1041500 -338.67785 -338.67785 0.9292649 0.53716 2.3011731 -0.050538391 -338.67785 0 1041600 -338.67785 -338.67785 -0.044155772 -0.27793588 -0.58001567 0.72548424 -338.67785 0 1041700 -338.67785 -338.67785 -0.095849712 -0.17114463 -0.28866999 0.17226548 -338.67785 0 1041800 -338.67785 -338.67785 -0.059284692 -0.2392637 -0.10134913 0.16275875 -338.67785 0 1041900 -338.67785 -338.67785 -0.036306628 0.075616984 -0.01456058 -0.16997629 -338.67785 0 1042000 -338.67785 -338.67785 0.27062345 0.19323099 0.34306783 0.27557152 -338.67785 0 1042100 -338.67785 -338.67785 0.0051734466 0.0077126342 0.0024116567 0.0053960489 -338.67785 0 1042154 -338.67785 -338.67785 0.0017318606 -0.0042517868 0.0050695938 0.0043777747 -338.67785 0 Loop time of 34.6415 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.672682425 -338.677848924 -338.677848924 Force two-norm initial, final = 1.10174 1.44492e-05 Force max component initial, final = 1.00976 6.02337e-06 Final line search alpha, max atom move = 1 6.02337e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.089 | 31.089 | 31.089 | 0.0 | 89.75 Neigh | 1.0324 | 1.0324 | 1.0324 | 0.0 | 2.98 Comm | 0.67181 | 0.67181 | 0.67181 | 0.0 | 1.94 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 0.01 Other | | 1.845 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1042154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042154 -338.53031 -338.53031 184.81901 -185.07105 -210.70043 950.22851 -338.53031 0 1042200 -338.53624 -338.53624 -3.8631356 15.191015 -9.8389673 -16.941454 -338.53624 0 1042300 -338.53652 -338.53652 0.64443749 -3.9938235 8.4189243 -2.4917884 -338.53652 0 1042400 -338.53652 -338.53652 -0.12501068 -0.8872355 0.51762331 -0.0054198602 -338.53652 0 1042500 -338.53652 -338.53652 -0.13186756 0.12654386 -0.27401798 -0.24812854 -338.53652 0 1042600 -338.53652 -338.53652 0.026099919 0.02713413 0.037127838 0.01403779 -338.53652 0 1042700 -338.53652 -338.53652 -0.014712867 -0.011722727 -0.0080753704 -0.024340503 -338.53652 0 1042761 -338.53652 -338.53652 0.020270919 0.026097499 0.0079964956 0.026718764 -338.53652 0 Loop time of 23.2321 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.530310924 -338.53651814 -338.53651814 Force two-norm initial, final = 1.22287 4.79494e-05 Force max component initial, final = 1.12885 3.17328e-05 Final line search alpha, max atom move = 1 3.17328e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 89.79 Neigh | 0.84925 | 0.84925 | 0.84925 | 0.0 | 3.66 Comm | 0.53996 | 0.53996 | 0.53996 | 0.0 | 2.32 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.09 Other | | 0.9605 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1042761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042761 -338.38371 -338.38371 192.77429 -251.42529 -172.16197 1001.9101 -338.38371 0 1042800 -338.39003 -338.39003 -104.48684 -132.26833 -105.37849 -75.81371 -338.39003 0 1042900 -338.39034 -338.39034 -8.9286149 -5.3208568 -13.032645 -8.4323431 -338.39034 0 1043000 -338.39035 -338.39035 -0.0049300913 -0.32884747 0.4555557 -0.14149851 -338.39035 0 1043100 -338.39035 -338.39035 0.017254695 0.22493085 -0.20725032 0.03408355 -338.39035 0 1043200 -338.39035 -338.39035 0.045406295 0.029965669 -0.12617493 0.23242815 -338.39035 0 1043300 -338.39035 -338.39035 -0.0038799514 0.0049567884 -0.0075714355 -0.0090252072 -338.39035 0 1043400 -338.39035 -338.39035 0.00052472844 0.00055475134 0.00036376471 0.00065566928 -338.39035 0 1043500 -338.39035 -338.39035 3.2135825e-06 7.6485518e-06 3.2353799e-06 -1.2431842e-06 -338.39035 0 1043600 -338.39035 -338.39035 9.398562e-09 -3.882734e-10 9.308115e-09 1.9275844e-08 -338.39035 0 1043625 -338.39035 -338.39035 -1.4261584e-08 2.8871786e-09 -2.324501e-08 -2.2426919e-08 -338.39035 0 Loop time of 32.337 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.383708745 -338.390353016 -338.390353016 Force two-norm initial, final = 1.29161 4.56249e-11 Force max component initial, final = 1.19058 2.76309e-11 Final line search alpha, max atom move = 1 2.76309e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.348 | 29.348 | 29.348 | 0.0 | 90.76 Neigh | 0.89928 | 0.89928 | 0.89928 | 0.0 | 2.78 Comm | 0.63284 | 0.63284 | 0.63284 | 0.0 | 1.96 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 0.01 Other | | 1.454 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1043625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043625 -338.23962 -338.23962 190.55406 -295.21689 -138.49297 1005.372 -338.23962 0 1043700 -338.24593 -338.24593 -16.723623 -33.682584 -16.029754 -0.4585299 -338.24593 0 1043800 -338.2461 -338.2461 8.0040619 10.049833 3.6521814 10.310171 -338.2461 0 1043900 -338.2461 -338.2461 -0.88932473 0.50493431 -1.017914 -2.1549945 -338.2461 0 1044000 -338.2461 -338.2461 -2.3306916 -3.0576352 -2.6394875 -1.294952 -338.2461 0 1044100 -338.2461 -338.2461 -0.20800603 -0.36496854 -0.054116492 -0.20493306 -338.2461 0 1044200 -338.2461 -338.2461 0.10182558 0.029924334 0.12160327 0.15394914 -338.2461 0 1044266 -338.2461 -338.2461 -0.077090192 -0.12656825 -0.043334501 -0.061367829 -338.2461 0 Loop time of 24.5425 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.23961521 -338.246099321 -338.246099321 Force two-norm initial, final = 1.30244 0.000179359 Force max component initial, final = 1.19505 0.000150532 Final line search alpha, max atom move = 1 0.000150532 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.638 | 21.638 | 21.638 | 0.0 | 88.17 Neigh | 1.2722 | 1.2722 | 1.2722 | 0.0 | 5.18 Comm | 0.59056 | 0.59056 | 0.59056 | 0.0 | 2.41 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.01 Other | | 1.04 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1044266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044266 -338.1036 -338.1036 183.28059 -309.82065 -108.83179 968.4942 -338.1036 0 1044300 -338.10897 -338.10897 -10.300041 37.602701 -18.411132 -50.091691 -338.10897 0 1044400 -338.10942 -338.10942 3.4564231 4.3825044 5.755596 0.2311688 -338.10942 0 1044500 -338.10944 -338.10944 -2.6010084 -2.4665844 -1.2815635 -4.0548774 -338.10944 0 1044600 -338.10944 -338.10944 -2.406394 -1.280259 -2.7684357 -3.1704874 -338.10944 0 1044700 -338.10944 -338.10944 -0.08989512 -0.20167 0.1287616 -0.19677696 -338.10944 0 1044800 -338.10944 -338.10944 0.12284068 0.17705412 -0.037184825 0.22865273 -338.10944 0 1044900 -338.10944 -338.10944 0.0083486919 0.14878612 -0.03067431 -0.093065732 -338.10944 0 1045000 -338.10944 -338.10944 0.0040990603 -0.017162846 0.024141319 0.0053187076 -338.10944 0 1045100 -338.10944 -338.10944 1.8872294e-06 1.1654324e-05 -9.8726639e-06 3.8800283e-06 -338.10944 0 1045200 -338.10944 -338.10944 8.9049013e-09 2.5660332e-08 -9.9749193e-09 1.1029291e-08 -338.10944 0 1045300 -338.10944 -338.10944 -2.7903281e-09 -4.8218292e-09 -4.2463373e-09 6.9718215e-10 -338.10944 0 1045309 -338.10944 -338.10944 3.082811e-09 4.2835081e-09 2.8783698e-09 2.0865552e-09 -338.10944 0 Loop time of 39.491 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.10360397 -338.109440365 -338.109440365 Force two-norm initial, final = 1.25912 7.19855e-12 Force max component initial, final = 1.15157 5.09601e-12 Final line search alpha, max atom move = 1 5.09601e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 89.34 Neigh | 1.6296 | 1.6296 | 1.6296 | 0.0 | 4.13 Comm | 0.71259 | 0.71259 | 0.71259 | 0.0 | 1.80 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.00 Modify | 0.0028284 | 0.0028284 | 0.0028284 | 0.0 | 0.01 Other | | 1.866 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045309 -338.10951 -338.10951 -0.087663653 0.0120685 0.19272087 -0.46778033 -338.10951 0 1045400 -338.10951 -338.10951 0.00021968163 0.00018274322 1.4897172e-05 0.0004614045 -338.10951 0 1045472 -338.10951 -338.10951 4.2550079e-06 8.7442288e-05 -2.4062601e-05 -5.0614663e-05 -338.10951 0 Loop time of 5.89941 on 1 procs for 163 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.10950826 -338.109508262 -338.109508262 Force two-norm initial, final = 0.00062193 1.24706e-07 Force max component initial, final = 0.000556373 1.04003e-07 Final line search alpha, max atom move = 1 1.04003e-07 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5335 | 5.5335 | 5.5335 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099137 | 0.099137 | 0.099137 | 0.0 | 1.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.01 Other | | 0.2663 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1045472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045472 -337.98005 -337.98005 166.14115 -307.42375 -84.045735 889.89292 -337.98005 0 1045500 -337.98443 -337.98443 64.774455 132.24342 -20.225162 82.305104 -337.98443 0 1045600 -337.98487 -337.98487 -19.647659 3.8851997 -35.034237 -27.79394 -337.98487 0 1045700 -337.98489 -337.98489 0.75312947 1.9713635 0.34482725 -0.056802335 -337.98489 0 1045800 -337.98489 -337.98489 0.38417066 -0.33072432 0.86456421 0.61867209 -337.98489 0 1045900 -337.98489 -337.98489 0.55096904 0.72191243 0.55649248 0.37450221 -337.98489 0 1046000 -337.98489 -337.98489 0.010727709 -0.018825773 -0.04456039 0.09556929 -337.98489 0 1046100 -337.98489 -337.98489 -0.004569949 -0.014310138 -0.011485942 0.012086233 -337.98489 0 1046200 -337.98489 -337.98489 0.023186164 0.04275876 0.019115434 0.0076842988 -337.98489 0 1046300 -337.98489 -337.98489 0.00069841977 0.00050134348 0.0029185447 -0.0013246288 -337.98489 0 1046400 -337.98489 -337.98489 0.00057019551 0.00048818614 0.00084506709 0.0003773333 -337.98489 0 1046500 -337.98489 -337.98489 0.0002348502 0.00033911479 0.00014745758 0.00021797822 -337.98489 0 1046600 -337.98489 -337.98489 2.6723277e-07 -6.4108616e-07 -2.0644941e-07 1.6492339e-06 -337.98489 0 1046700 -337.98489 -337.98489 -9.2773213e-09 -1.0123034e-08 -1.1581975e-08 -6.1269544e-09 -337.98489 0 1046743 -337.98489 -337.98489 -6.8516938e-10 -3.0655216e-10 -2.1408046e-09 3.9184866e-10 -337.98489 0 Loop time of 47.1859 on 1 procs for 1271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.980046637 -337.984891242 -337.984891242 Force two-norm initial, final = 1.16321 5.17275e-12 Force max component initial, final = 1.05843 2.54682e-12 Final line search alpha, max atom move = 1 2.54682e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.319 | 43.319 | 43.319 | 0.0 | 91.80 Neigh | 0.90599 | 0.90599 | 0.90599 | 0.0 | 1.92 Comm | 0.8364 | 0.8364 | 0.8364 | 0.0 | 1.77 Output | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.00 Modify | 0.040161 | 0.040161 | 0.040161 | 0.0 | 0.09 Other | | 2.084 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1046743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046743 -337.87202 -337.87202 147.02206 -283.43852 -63.203704 787.70839 -337.87202 0 1046800 -337.87564 -337.87564 8.6722673 -64.763309 20.906415 69.873696 -337.87564 0 1046900 -337.87574 -337.87574 2.5102298 1.1154685 2.7144934 3.7007276 -337.87574 0 1047000 -337.87574 -337.87574 -1.1194274 -3.0451627 -0.99405148 0.68093193 -337.87574 0 1047100 -337.87574 -337.87574 0.27772139 1.2769416 0.42674099 -0.87051838 -337.87574 0 1047200 -337.87574 -337.87574 0.13687476 0.45083213 -0.11119683 0.070989002 -337.87574 0 1047300 -337.87574 -337.87574 -0.12650861 -0.24611432 -0.0089649199 -0.12444658 -337.87574 0 1047400 -337.87574 -337.87574 0.028848884 -0.0045653905 0.059603142 0.0315089 -337.87574 0 1047500 -337.87574 -337.87574 0.001072093 0.00097657918 0.0010678257 0.0011718742 -337.87574 0 1047600 -337.87574 -337.87574 1.0497961e-08 5.3967511e-09 6.9461974e-09 1.9150935e-08 -337.87574 0 1047680 -337.87574 -337.87574 -8.3265173e-09 -2.637883e-08 -7.3969048e-09 8.796183e-09 -337.87574 0 Loop time of 34.9646 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.872020867 -337.875741773 -337.875741773 Force two-norm initial, final = 1.03251 4.00985e-11 Force max component initial, final = 0.937157 3.13978e-11 Final line search alpha, max atom move = 1 3.13978e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.821 | 31.821 | 31.821 | 0.0 | 91.01 Neigh | 0.96556 | 0.96556 | 0.96556 | 0.0 | 2.76 Comm | 0.67567 | 0.67567 | 0.67567 | 0.0 | 1.93 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.01 Other | | 1.5 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 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 : 1047680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047680 -337.78193 -337.78193 123.23254 -246.37775 -45.683797 661.75917 -337.78193 0 1047700 -337.78426 -337.78426 -12.008421 -45.583387 30.281654 -20.723531 -337.78426 0 1047800 -337.78451 -337.78451 -0.86858008 7.015658 8.7764373 -18.397836 -337.78451 0 1047900 -337.78453 -337.78453 -1.8003695 -0.83539505 -0.79309413 -3.7726193 -337.78453 0 1048000 -337.78453 -337.78453 0.2926021 -0.32636195 0.53609055 0.66807771 -337.78453 0 1048100 -337.78453 -337.78453 0.16873591 0.059664935 0.16837293 0.27816985 -337.78453 0 1048200 -337.78453 -337.78453 0.004230467 0.0098389664 0.15986872 -0.15701628 -337.78453 0 1048300 -337.78453 -337.78453 -0.0071730563 -0.022113005 -0.0035034895 0.0040973255 -337.78453 0 1048400 -337.78453 -337.78453 0.0004714398 0.0023777863 -0.0013190131 0.00035554621 -337.78453 0 1048500 -337.78453 -337.78453 -1.8682736e-08 -7.2006846e-08 5.4569493e-08 -3.8610856e-08 -337.78453 0 1048600 -337.78453 -337.78453 -1.9272537e-09 -1.5922143e-08 1.6549317e-08 -6.4089347e-09 -337.78453 0 1048625 -337.78453 -337.78453 -1.4101751e-08 -5.0610214e-08 -1.9276103e-08 2.7581063e-08 -337.78453 0 Loop time of 35.2683 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.781928369 -337.78452686 -337.78452686 Force two-norm initial, final = 0.869937 7.2571e-11 Force max component initial, final = 0.787514 6.02507e-11 Final line search alpha, max atom move = 1 6.02507e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.098 | 32.098 | 32.098 | 0.0 | 91.01 Neigh | 0.9897 | 0.9897 | 0.9897 | 0.0 | 2.81 Comm | 0.8153 | 0.8153 | 0.8153 | 0.0 | 2.31 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.12 Other | | 1.321 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 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 : 1048625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048625 -337.71141 -337.71141 97.21702 -198.03217 -31.162645 520.84588 -337.71141 0 1048700 -337.71299 -337.71299 2.1088831 0.89825921 9.1400366 -3.7116466 -337.71299 0 1048800 -337.71301 -337.71301 1.5074245 2.8625617 2.3036479 -0.64393605 -337.71301 0 1048900 -337.71301 -337.71301 -2.6916649 -5.1602054 -0.94421029 -1.9705789 -337.71301 0 1049000 -337.71301 -337.71301 -0.22639401 -0.16921343 -0.22461686 -0.28535173 -337.71301 0 1049100 -337.71301 -337.71301 0.081689136 -0.12239417 0.016052238 0.35140934 -337.71301 0 1049200 -337.71301 -337.71301 0.017463878 -0.031685055 -0.047154691 0.13123138 -337.71301 0 1049300 -337.71301 -337.71301 -0.044667229 -0.055621339 -0.093298819 0.01491847 -337.71301 0 1049400 -337.71301 -337.71301 -0.035671839 -0.050023454 -0.054107403 -0.0028846592 -337.71301 0 1049500 -337.71301 -337.71301 -0.00053003447 -0.021467098 0.040152988 -0.020275994 -337.71301 0 1049600 -337.71301 -337.71301 -0.0058721409 0.0094059571 -0.0013689338 -0.025653446 -337.71301 0 1049700 -337.71301 -337.71301 2.9883733e-05 0.0013713234 -0.0013246892 4.3017004e-05 -337.71301 0 1049800 -337.71301 -337.71301 3.4604133e-08 -2.98746e-07 -2.1504614e-07 6.1760454e-07 -337.71301 0 1049834 -337.71301 -337.71301 2.0906428e-08 -2.76199e-08 7.1252159e-08 1.9087024e-08 -337.71301 0 Loop time of 44.3909 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.711409198 -337.713009822 -337.713009822 Force two-norm initial, final = 0.685941 1.03149e-10 Force max component initial, final = 0.619958 8.48216e-11 Final line search alpha, max atom move = 1 8.48216e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.255 | 41.255 | 41.255 | 0.0 | 92.94 Neigh | 0.56216 | 0.56216 | 0.56216 | 0.0 | 1.27 Comm | 0.73711 | 0.73711 | 0.73711 | 0.0 | 1.66 Output | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.00 Modify | 0.0031567 | 0.0031567 | 0.0031567 | 0.0 | 0.01 Other | | 1.833 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76366 ave 76366 max 76366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76366 Ave neighs/atom = 658.328 Neighbor list builds = 51 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 : 1049834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049834 -337.66158 -337.66158 68.60605 -142.0831 -20.983503 368.88476 -337.66158 0 1049900 -337.66237 -337.66237 -6.6595938 -2.145268 0.47623382 -18.309747 -337.66237 0 1050000 -337.66238 -337.66238 0.71377619 2.027586 0.11688514 -0.0031425809 -337.66238 0 1050100 -337.66238 -337.66238 -1.760911 -2.0582955 -1.2702288 -1.9542088 -337.66238 0 1050200 -337.66238 -337.66238 0.30056171 0.030016346 -0.023570256 0.89523904 -337.66238 0 1050300 -337.66238 -337.66238 0.11234764 0.05967535 0.030938056 0.24642952 -337.66238 0 1050400 -337.66238 -337.66238 0.019184633 0.0072021619 0.0070016113 0.043350125 -337.66238 0 1050500 -337.66238 -337.66238 0.0024169944 0.0048022409 0.0023740094 7.4732917e-05 -337.66238 0 1050600 -337.66238 -337.66238 0.0039883382 0.003952678 0.0001261654 0.0078861713 -337.66238 0 1050700 -337.66238 -337.66238 0.0026306654 0.000270431 0.0030514083 0.0045701569 -337.66238 0 1050800 -337.66238 -337.66238 0.0012538363 0.00038843504 0.0024472961 0.00092577764 -337.66238 0 1050900 -337.66238 -337.66238 -3.8397452e-06 2.027738e-06 -1.5793997e-05 2.2470237e-06 -337.66238 0 1050904 -337.66238 -337.66238 -9.4467464e-06 -0.0012774564 -0.0015346507 0.0027837669 -337.66238 0 Loop time of 39.5119 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.661578007 -337.662383776 -337.662383776 Force two-norm initial, final = 0.486541 4.0928e-06 Force max component initial, final = 0.439158 3.31392e-06 Final line search alpha, max atom move = 1 3.31392e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.547 | 36.547 | 36.547 | 0.0 | 92.50 Neigh | 0.61172 | 0.61172 | 0.61172 | 0.0 | 1.55 Comm | 0.74358 | 0.74358 | 0.74358 | 0.0 | 1.88 Output | 0.021115 | 0.021115 | 0.021115 | 0.0 | 0.05 Modify | 0.0026946 | 0.0026946 | 0.0026946 | 0.0 | 0.01 Other | | 1.586 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1050904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050904 -337.63314 -337.63314 37.675044 -84.763424 -11.569945 209.3585 -337.63314 0 1051000 -337.63341 -337.63341 -0.98842199 -3.4401486 1.1800499 -0.70516725 -337.63341 0 1051100 -337.63341 -337.63341 -1.1820769 -0.12854454 -0.95246816 -2.4652181 -337.63341 0 1051200 -337.63341 -337.63341 0.028533121 0.53156579 0.4865705 -0.93253692 -337.63341 0 1051300 -337.63341 -337.63341 0.061183455 0.033414927 0.058308264 0.091827172 -337.63341 0 1051400 -337.63341 -337.63341 -0.057138731 -0.063163596 -0.11443326 0.00618066 -337.63341 0 1051500 -337.63341 -337.63341 0.0012545569 0.019828781 0.023848726 -0.039913837 -337.63341 0 1051600 -337.63341 -337.63341 -0.012446838 -0.019287335 -0.017785969 -0.0002672118 -337.63341 0 1051700 -337.63341 -337.63341 0.010465607 -0.007964193 0.016699782 0.022661233 -337.63341 0 1051757 -337.63341 -337.63341 -0.0088204545 -0.016843687 0.0020289041 -0.011646581 -337.63341 0 Loop time of 31.3573 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 = -337.63314361 -337.63341358 -337.63341358 Force two-norm initial, final = 0.278198 2.54708e-05 Force max component initial, final = 0.249274 2.00575e-05 Final line search alpha, max atom move = 1 2.00575e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.118 | 29.118 | 29.118 | 0.0 | 92.86 Neigh | 0.38695 | 0.38695 | 0.38695 | 0.0 | 1.23 Comm | 0.55381 | 0.55381 | 0.55381 | 0.0 | 1.77 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.01 Other | | 1.296 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 1051757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051757 -337.62646 -337.62646 9.291681 -21.13353 -1.6227053 50.631278 -337.62646 0 1051800 -337.62648 -337.62648 -2.3921617 -1.5253524 -5.5483158 -0.10281691 -337.62648 0 1051900 -337.62648 -337.62648 -1.4017347 -1.9710949 -1.679904 -0.55420519 -337.62648 0 1052000 -337.62648 -337.62648 -0.94037488 -0.87222491 -1.0372473 -0.9116524 -337.62648 0 1052100 -337.62648 -337.62648 -0.076100837 -0.14328285 -0.043671394 -0.041348271 -337.62648 0 1052200 -337.62648 -337.62648 0.00081329469 0.007690127 -0.0022493432 -0.0030008997 -337.62648 0 1052300 -337.62648 -337.62648 0.0082639143 0.013171239 0.00094858101 0.010671923 -337.62648 0 1052351 -337.62648 -337.62648 -0.0031900106 -0.0075504176 -0.0030847889 0.0010651747 -337.62648 0 Loop time of 21.5857 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.626457514 -337.626483638 -337.626483638 Force two-norm initial, final = 0.0688792 1.21606e-05 Force max component initial, final = 0.0602886 8.99086e-06 Final line search alpha, max atom move = 1 8.99086e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 93.66 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 0.09 Comm | 0.52965 | 0.52965 | 0.52965 | 0.0 | 2.45 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.8166 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052351 -337.64163 -337.64163 -19.845168 42.300178 7.2484152 -109.0841 -337.64163 0 1052400 -337.64171 -337.64171 10.36857 13.665998 7.2468809 10.192832 -337.64171 0 1052500 -337.64172 -337.64172 1.7467464 3.3641516 2.6065491 -0.73046152 -337.64172 0 1052600 -337.64172 -337.64172 0.24135909 1.114917 0.75765754 -1.1484973 -337.64172 0 1052700 -337.64172 -337.64172 0.39186545 0.25845191 -0.047971536 0.96511597 -337.64172 0 1052800 -337.64172 -337.64172 0.32841272 0.29195509 0.29229941 0.40098365 -337.64172 0 1052900 -337.64172 -337.64172 -0.092689447 -0.046691283 -0.030214915 -0.20116214 -337.64172 0 1052932 -337.64172 -337.64172 -0.0018931075 -5.3185861e-05 -0.0091209873 0.0034948507 -337.64172 0 Loop time of 21.5174 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.641633559 -337.641715788 -337.641715788 Force two-norm initial, final = 0.144718 2.14635e-05 Force max component initial, final = 0.129893 1.08606e-05 Final line search alpha, max atom move = 1 1.08606e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 91.78 Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 1.48 Comm | 0.40145 | 0.40145 | 0.40145 | 0.0 | 1.87 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.01 Other | | 1.046 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76314 ave 76314 max 76314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76314 Ave neighs/atom = 657.879 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052932 -337.67847 -337.67847 -47.228011 102.9061 17.987641 -262.57777 -337.67847 0 1053000 -337.67888 -337.67888 0.29561366 5.1595914 -7.4206216 3.1478712 -337.67888 0 1053100 -337.6789 -337.6789 2.6064978 2.5228916 2.3963769 2.9002247 -337.6789 0 1053200 -337.6789 -337.6789 -0.69973819 -1.060619 -0.85432426 -0.18427132 -337.6789 0 1053300 -337.6789 -337.6789 -0.11439738 -0.60775085 0.079097353 0.18546137 -337.6789 0 1053400 -337.6789 -337.6789 -0.053040719 -0.10300735 0.19849819 -0.254613 -337.6789 0 1053500 -337.6789 -337.6789 0.11108286 0.066510475 0.28332036 -0.016582255 -337.6789 0 1053600 -337.6789 -337.6789 -0.12322277 -0.10345776 -0.060609621 -0.20560093 -337.6789 0 1053700 -337.6789 -337.6789 0.033284034 0.041550368 0.019146132 0.039155602 -337.6789 0 1053800 -337.6789 -337.6789 0.021383974 0.024896752 0.023002824 0.016252346 -337.6789 0 1053900 -337.6789 -337.6789 0.015372967 0.04913095 0.021556828 -0.024568876 -337.6789 0 1054000 -337.6789 -337.6789 -0.0026340637 -0.010829122 0.017308498 -0.014381567 -337.6789 0 1054045 -337.6789 -337.6789 0.0035343088 -0.0052590467 0.0024692529 0.01339272 -337.6789 0 Loop time of 41.1702 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.678470268 -337.678899205 -337.678899205 Force two-norm initial, final = 0.347536 1.84389e-05 Force max component initial, final = 0.312655 1.59475e-05 Final line search alpha, max atom move = 1 1.59475e-05 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.116 | 38.116 | 38.116 | 0.0 | 92.58 Neigh | 0.51579 | 0.51579 | 0.51579 | 0.0 | 1.25 Comm | 0.58058 | 0.58058 | 0.58058 | 0.0 | 1.41 Output | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.00 Modify | 0.0029047 | 0.0029047 | 0.0029047 | 0.0 | 0.01 Other | | 1.955 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 1054045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054045 -337.73645 -337.73645 -76.031578 159.41913 25.21788 -412.73175 -337.73645 0 1054100 -337.73745 -337.73745 -32.628426 -72.106994 -0.55378197 -25.224501 -337.73745 0 1054200 -337.7375 -337.7375 0.2886246 0.32843467 -0.32298113 0.86042025 -337.7375 0 1054300 -337.7375 -337.7375 0.01363847 0.065863103 -0.08686893 0.061921238 -337.7375 0 1054400 -337.7375 -337.7375 -0.00025312105 -0.0078044865 -0.002154271 0.0091993944 -337.7375 0 1054500 -337.7375 -337.7375 -0.026721007 0.0079379974 -0.030220164 -0.057880855 -337.7375 0 1054600 -337.7375 -337.7375 0.00043139661 -0.0012074083 -0.00087240532 0.0033740035 -337.7375 0 1054700 -337.7375 -337.7375 2.4601903e-05 1.2643223e-05 6.8306953e-05 -7.1444667e-06 -337.7375 0 1054800 -337.7375 -337.7375 -1.7923922e-08 1.2292894e-06 -7.0128948e-07 -5.8177172e-07 -337.7375 0 1054900 -337.7375 -337.7375 -3.0178229e-08 1.2875512e-08 -1.2442219e-07 2.1011993e-08 -337.7375 0 1054917 -337.7375 -337.7375 2.0496687e-08 5.0561876e-08 -1.9349316e-08 3.0277501e-08 -337.7375 0 Loop time of 32.4561 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.736454332 -337.737501751 -337.737501751 Force two-norm initial, final = 0.544621 7.50538e-11 Force max component initial, final = 0.491401 6.01844e-11 Final line search alpha, max atom move = 1 6.01844e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.969 | 29.969 | 29.969 | 0.0 | 92.34 Neigh | 0.59458 | 0.59458 | 0.59458 | 0.0 | 1.83 Comm | 0.46615 | 0.46615 | 0.46615 | 0.0 | 1.44 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0022545 | 0.0022545 | 0.0022545 | 0.0 | 0.01 Other | | 1.423 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054917 -337.81472 -337.81472 -101.78168 208.42259 36.890806 -550.65843 -337.81472 0 1055000 -337.81656 -337.81656 -23.815806 -43.716909 -15.387908 -12.342601 -337.81656 0 1055100 -337.81661 -337.81661 -3.4321596 -3.205049 -0.55529668 -6.5361333 -337.81661 0 1055200 -337.81661 -337.81661 1.0181318 1.3822377 0.78333245 0.88882526 -337.81661 0 1055300 -337.81661 -337.81661 0.27878929 0.018875738 0.60424487 0.21324725 -337.81661 0 1055400 -337.81661 -337.81661 -0.064648596 -0.46429996 0.33737046 -0.06701629 -337.81661 0 1055500 -337.81661 -337.81661 0.090205757 0.099968608 0.17638838 -0.0057397166 -337.81661 0 1055600 -337.81661 -337.81661 0.08752199 0.13370388 0.088425629 0.04043646 -337.81661 0 1055700 -337.81661 -337.81661 0.0045237199 -0.0047197014 0.011871976 0.006418885 -337.81661 0 1055800 -337.81661 -337.81661 -0.0028130076 -0.0013880645 -0.0040076322 -0.003043326 -337.81661 0 1055900 -337.81661 -337.81661 5.2436641e-05 0.001331387 -0.001099689 -7.4388082e-05 -337.81661 0 1056000 -337.81661 -337.81661 5.9854551e-08 -1.8856762e-07 -1.2496031e-07 4.9309159e-07 -337.81661 0 1056023 -337.81661 -337.81661 -1.0319846e-06 -4.7961687e-07 -1.554093e-06 -1.062244e-06 -337.81661 0 Loop time of 41.5403 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.814721416 -337.816610241 -337.816610241 Force two-norm initial, final = 0.725047 6.04892e-09 Force max component initial, final = 0.655522 1.84979e-09 Final line search alpha, max atom move = 1 1.84979e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.849 | 37.849 | 37.849 | 0.0 | 91.11 Neigh | 1.271 | 1.271 | 1.271 | 0.0 | 3.06 Comm | 0.6603 | 0.6603 | 0.6603 | 0.0 | 1.59 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.002887 | 0.002887 | 0.002887 | 0.0 | 0.01 Other | | 1.756 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 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 : 1056023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056023 -337.91196 -337.91196 -124.54678 250.2852 49.802024 -673.72758 -337.91196 0 1056100 -337.91479 -337.91479 -35.24645 -39.761679 -28.978122 -36.999549 -337.91479 0 1056200 -337.91485 -337.91485 1.5059762 0.56193852 0.41990377 3.5360863 -337.91485 0 1056300 -337.91485 -337.91485 0.54706908 2.0375328 -0.16476909 -0.23155645 -337.91485 0 1056400 -337.91485 -337.91485 -0.61175809 -0.70943303 -1.3267807 0.20093942 -337.91485 0 1056500 -337.91485 -337.91485 0.16583639 0.4907647 0.15605389 -0.14930942 -337.91485 0 1056600 -337.91485 -337.91485 0.1158631 0.10486791 0.030907672 0.21181371 -337.91485 0 1056700 -337.91485 -337.91485 -0.082319338 -0.076887639 -0.063609348 -0.10646103 -337.91485 0 1056753 -337.91485 -337.91485 0.031394224 0.055442353 0.043722082 -0.0049817647 -337.91485 0 Loop time of 27.4355 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.911962257 -337.914848756 -337.914848756 Force two-norm initial, final = 0.885662 8.70587e-05 Force max component initial, final = 0.801874 6.59607e-05 Final line search alpha, max atom move = 1 6.59607e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.874 | 24.874 | 24.874 | 0.0 | 90.67 Neigh | 0.77846 | 0.77846 | 0.77846 | 0.0 | 2.84 Comm | 0.47252 | 0.47252 | 0.47252 | 0.0 | 1.72 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.08 Other | | 1.288 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056753 -338.02626 -338.02626 -147.70701 274.66547 66.100739 -783.88724 -338.02626 0 1056800 -338.02998 -338.02998 -30.079436 -12.751107 -53.12266 -24.364542 -338.02998 0 1056900 -338.03023 -338.03023 2.8299571 4.8580092 7.1385743 -3.5067122 -338.03023 0 1057000 -338.03023 -338.03023 1.019445 2.2200491 1.5601591 -0.72187303 -338.03023 0 1057100 -338.03023 -338.03023 2.4367241 1.7344256 0.63950611 4.9362406 -338.03023 0 1057200 -338.03023 -338.03023 -0.76597515 -2.0684569 -0.071645664 -0.1578229 -338.03023 0 1057300 -338.03023 -338.03023 0.027954244 -0.071845864 0.046765058 0.10894354 -338.03023 0 1057400 -338.03023 -338.03023 -0.087737798 -0.1882652 -0.12461792 0.049669725 -338.03023 0 1057500 -338.03023 -338.03023 0.0028354916 0.0048972075 0.020058865 -0.016449598 -338.03023 0 1057552 -338.03023 -338.03023 0.00018695958 0.00063513063 -0.0020271414 0.0019528895 -338.03023 0 Loop time of 31.272 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.026262871 -338.030230427 -338.030230427 Force two-norm initial, final = 1.02452 5.46684e-06 Force max component initial, final = 0.93277 2.41166e-06 Final line search alpha, max atom move = 1 2.41166e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.526 | 27.526 | 27.526 | 0.0 | 88.02 Neigh | 1.947 | 1.947 | 1.947 | 0.0 | 6.23 Comm | 0.57535 | 0.57535 | 0.57535 | 0.0 | 1.84 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 1.221 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 171 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 : 1057552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057552 -338.15497 -338.15497 -161.37062 291.85921 86.387272 -862.35835 -338.15497 0 1057600 -338.15954 -338.15954 -0.92842486 -6.8851135 -28.543896 32.643735 -338.15954 0 1057700 -338.15992 -338.15992 1.7758157 3.2854043 4.7612315 -2.7191886 -338.15992 0 1057800 -338.15994 -338.15994 1.7877905 -1.2303666 1.8261083 4.7676297 -338.15994 0 1057900 -338.15994 -338.15994 0.83943929 2.9759495 -1.7022507 1.244619 -338.15994 0 1058000 -338.15994 -338.15994 -0.20715354 -0.089417178 0.55473851 -1.086782 -338.15994 0 1058100 -338.15994 -338.15994 -0.55640808 0.11126246 -0.68957653 -1.0909102 -338.15994 0 1058200 -338.15994 -338.15994 -0.063766363 0.014454588 0.012753897 -0.21850757 -338.15994 0 1058300 -338.15994 -338.15994 0.0018278659 -0.008978182 0.014267839 0.00019394102 -338.15994 0 1058365 -338.15994 -338.15994 0.016831545 0.098327361 -0.0068792291 -0.040953498 -338.15994 0 Loop time of 31.0977 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.154969725 -338.159936903 -338.159936903 Force two-norm initial, final = 1.1252 0.000127973 Force max component initial, final = 1.02587 0.000116909 Final line search alpha, max atom move = 1 0.000116909 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.613 | 27.613 | 27.613 | 0.0 | 88.79 Neigh | 1.3535 | 1.3535 | 1.3535 | 0.0 | 4.35 Comm | 0.67537 | 0.67537 | 0.67537 | 0.0 | 2.17 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 1.453 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 114 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058365 -338.29441 -338.29441 -175.41426 283.59811 110.45182 -920.29272 -338.29441 0 1058400 -338.29967 -338.29967 39.469746 23.72809 -9.4741306 104.15528 -338.29967 0 1058500 -338.30018 -338.30018 2.5841999 -10.391664 7.3769211 10.767343 -338.30018 0 1058600 -338.3002 -338.3002 -1.8208259 -2.7342791 -2.7038958 -0.024302903 -338.3002 0 1058700 -338.3002 -338.3002 -0.26627174 -0.028540199 -0.62971092 -0.14056409 -338.3002 0 1058800 -338.3002 -338.3002 0.079308323 0.12995187 0.1276957 -0.019722594 -338.3002 0 1058900 -338.3002 -338.3002 -0.00029486547 -0.0017987268 -0.0040807957 0.0049949262 -338.3002 0 1059000 -338.3002 -338.3002 -0.00011753256 -6.1628355e-05 -1.9125337e-05 -0.00027184397 -338.3002 0 1059100 -338.3002 -338.3002 4.1894352e-05 0.00013742192 -0.00015577182 0.00014403296 -338.3002 0 1059200 -338.3002 -338.3002 -5.8860733e-09 -2.9506087e-09 -6.8495372e-09 -7.8580741e-09 -338.3002 0 1059300 -338.3002 -338.3002 1.5795311e-09 -2.0454504e-10 -1.4393e-10 5.0870684e-09 -338.3002 0 1059400 -338.3002 -338.3002 4.9371465e-10 -4.6915784e-10 2.4486689e-10 1.7054349e-09 -338.3002 0 1059406 -338.3002 -338.3002 3.2025288e-09 6.4090282e-09 3.0946192e-09 1.0393889e-10 -338.3002 0 Loop time of 39.2373 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.294408272 -338.300199899 -338.300199899 Force two-norm initial, final = 1.19323 8.59452e-12 Force max component initial, final = 1.09447 7.61776e-12 Final line search alpha, max atom move = 1 7.61776e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.271 | 35.271 | 35.271 | 0.0 | 89.89 Neigh | 1.3116 | 1.3116 | 1.3116 | 0.0 | 3.34 Comm | 0.80498 | 0.80498 | 0.80498 | 0.0 | 2.05 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 1.847 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059406 -338.43985 -338.43985 -181.51568 257.31132 138.38388 -940.24224 -338.43985 0 1059500 -338.44604 -338.44604 -10.648357 0.80088508 -17.209698 -15.536258 -338.44604 0 1059600 -338.44608 -338.44608 1.126664 0.57175595 0.48757476 2.3206612 -338.44608 0 1059700 -338.44609 -338.44609 0.41080861 0.48786489 0.34007703 0.40448391 -338.44609 0 1059800 -338.44609 -338.44609 0.18779941 0.20654472 0.20566072 0.15119278 -338.44609 0 1059900 -338.44609 -338.44609 0.024946836 -0.078114609 -0.033767616 0.18672273 -338.44609 0 1060000 -338.44609 -338.44609 -0.049044429 -0.082381108 -0.086047114 0.021294934 -338.44609 0 1060100 -338.44609 -338.44609 -0.0022921298 0.019479381 0.0060833731 -0.032439143 -338.44609 0 1060200 -338.44609 -338.44609 -0.0039269015 -0.013856978 -0.0019528865 0.0040291596 -338.44609 0 1060300 -338.44609 -338.44609 0.0012346881 0.010413624 0.0069389499 -0.013648509 -338.44609 0 1060400 -338.44609 -338.44609 1.0243036e-06 7.304192e-05 -0.00011453711 4.4568101e-05 -338.44609 0 1060500 -338.44609 -338.44609 1.9398902e-06 6.154036e-07 3.2359217e-06 1.9683454e-06 -338.44609 0 1060538 -338.44609 -338.44609 1.1278281e-07 -6.7318583e-09 1.8584622e-07 1.5923407e-07 -338.44609 0 Loop time of 42.4934 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.439847296 -338.446085449 -338.446085449 Force two-norm initial, final = 1.213 2.98322e-10 Force max component initial, final = 1.11785 2.20887e-10 Final line search alpha, max atom move = 1 2.20887e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.636 | 38.636 | 38.636 | 0.0 | 90.92 Neigh | 1.1304 | 1.1304 | 1.1304 | 0.0 | 2.66 Comm | 0.81703 | 0.81703 | 0.81703 | 0.0 | 1.92 Output | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.05 Modify | 0.023359 | 0.023359 | 0.023359 | 0.0 | 0.05 Other | | 1.866 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 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 : 1060538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060538 -338.58527 -338.58527 -178.14511 212.81213 172.72956 -919.97701 -338.58527 0 1060600 -338.59124 -338.59124 -5.352068 -10.569072 10.574528 -16.061661 -338.59124 0 1060700 -338.59145 -338.59145 -7.4848004 -2.4855809 -20.973535 1.0047143 -338.59145 0 1060800 -338.59145 -338.59145 -0.26861052 0.21475869 0.45163663 -1.4722269 -338.59145 0 1060900 -338.59145 -338.59145 -0.18437473 -0.13523728 -0.12238935 -0.29549757 -338.59145 0 1061000 -338.59145 -338.59145 -0.093259866 -0.28142566 -0.12655692 0.12820298 -338.59145 0 1061100 -338.59145 -338.59145 -0.02748864 -0.078869694 -0.071071905 0.06747568 -338.59145 0 1061200 -338.59145 -338.59145 -0.0051141285 -0.021552355 -0.02758466 0.033794629 -338.59145 0 1061300 -338.59145 -338.59145 0.043830672 0.017400938 0.070691996 0.043399081 -338.59145 0 1061400 -338.59145 -338.59145 0.00012459235 0.00043192105 -6.1678879e-05 3.5348773e-06 -338.59145 0 1061500 -338.59145 -338.59145 -0.00036525558 -0.00077959519 0.00011149314 -0.00042766468 -338.59145 0 1061600 -338.59145 -338.59145 -3.763156e-06 -5.4888008e-06 -5.6151707e-06 -1.8549648e-07 -338.59145 0 1061700 -338.59145 -338.59145 8.5679471e-08 1.3369538e-07 2.7545486e-09 1.2058848e-07 -338.59145 0 1061717 -338.59145 -338.59145 -3.5139453e-08 -3.9492022e-08 -3.4775087e-08 -3.1151249e-08 -338.59145 0 Loop time of 44.3537 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.585269628 -338.591449156 -338.591449156 Force two-norm initial, final = 1.18358 1.13542e-10 Force max component initial, final = 1.09342 4.69128e-11 Final line search alpha, max atom move = 1 4.69128e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.485 | 40.485 | 40.485 | 0.0 | 91.28 Neigh | 1.0849 | 1.0849 | 1.0849 | 0.0 | 2.45 Comm | 0.8685 | 0.8685 | 0.8685 | 0.0 | 1.96 Output | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.00 Modify | 0.0030882 | 0.0030882 | 0.0030882 | 0.0 | 0.01 Other | | 1.912 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061717 -338.72367 -338.72367 -165.96779 147.34639 211.48552 -856.73526 -338.72367 0 1061800 -338.72917 -338.72917 -0.0035773666 -15.657253 3.8142897 11.832231 -338.72917 0 1061900 -338.72921 -338.72921 -1.0336803 -0.55243032 -0.53947798 -2.0091326 -338.72921 0 1062000 -338.72921 -338.72921 0.27612814 0.73757325 0.38078679 -0.28997562 -338.72921 0 1062100 -338.72921 -338.72921 -0.093999164 -0.11036534 0.078856988 -0.25048914 -338.72921 0 1062200 -338.72921 -338.72921 -0.012125765 -0.32053018 0.35119181 -0.067038921 -338.72921 0 1062300 -338.72921 -338.72921 -0.093392207 -0.086932827 -0.086447961 -0.10679583 -338.72921 0 1062400 -338.72921 -338.72921 -0.0090591514 0.025793079 -0.065407828 0.012437294 -338.72921 0 1062500 -338.72921 -338.72921 1.662903e-05 0.00039153529 -6.0505316e-05 -0.00028114288 -338.72921 0 1062511 -338.72921 -338.72921 -3.512301e-06 8.2195926e-05 -8.5478782e-05 -7.2540469e-06 -338.72921 0 Loop time of 29.9733 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 = -338.723666139 -338.729212575 -338.729212575 Force two-norm initial, final = 1.10379 1.83785e-07 Force max component initial, final = 1.01796 1.01529e-07 Final line search alpha, max atom move = 1 1.01529e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.572 | 27.572 | 27.572 | 0.0 | 91.99 Neigh | 0.85191 | 0.85191 | 0.85191 | 0.0 | 2.84 Comm | 0.43915 | 0.43915 | 0.43915 | 0.0 | 1.47 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.01 Other | | 1.108 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1062511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062511 -338.8475 -338.8475 -147.79856 58.428402 252.4398 -754.26387 -338.8475 0 1062600 -338.85184 -338.85184 53.622565 67.499404 72.718024 20.650268 -338.85184 0 1062700 -338.85192 -338.85192 1.639294 -0.048856806 3.2646463 1.7020925 -338.85192 0 1062800 -338.85193 -338.85193 -0.11261988 -1.2391672 -1.8253761 2.7266837 -338.85193 0 1062900 -338.85193 -338.85193 -0.25394331 -0.64698225 -0.17155709 0.056709397 -338.85193 0 1063000 -338.85193 -338.85193 -0.067737124 -0.30189367 -0.21588697 0.31456926 -338.85193 0 1063100 -338.85193 -338.85193 -0.14841288 -0.06162942 -0.34241293 -0.041196279 -338.85193 0 1063200 -338.85193 -338.85193 -0.025625938 -0.101877 0.17965531 -0.15465613 -338.85193 0 1063300 -338.85193 -338.85193 0.0013383282 0.0051056611 0.0015988633 -0.0026895397 -338.85193 0 1063358 -338.85193 -338.85193 0.0012181333 0.0067031768 0.0010755137 -0.0041242905 -338.85193 0 Loop time of 32.1579 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.847499883 -338.85192861 -338.85192861 Force two-norm initial, final = 0.983562 9.74548e-06 Force max component initial, final = 0.895969 7.95994e-06 Final line search alpha, max atom move = 1 7.95994e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.029 | 29.029 | 29.029 | 0.0 | 90.27 Neigh | 1.0532 | 1.0532 | 1.0532 | 0.0 | 3.28 Comm | 0.76514 | 0.76514 | 0.76514 | 0.0 | 2.38 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.023272 | 0.023272 | 0.023272 | 0.0 | 0.07 Other | | 1.286 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063358 -338.94974 -338.94974 -119.91376 -40.107849 293.57302 -613.20645 -338.94974 0 1063400 -338.95247 -338.95247 1.6051595 64.269006 -10.167766 -49.285762 -338.95247 0 1063500 -338.95275 -338.95275 -2.6750531 -2.3450394 -10.948386 5.2682658 -338.95275 0 1063600 -338.95277 -338.95277 -0.6117602 -0.25997408 -1.8750942 0.2997877 -338.95277 0 1063700 -338.95277 -338.95277 -0.26663492 -0.79459137 -0.54882884 0.54351544 -338.95277 0 1063800 -338.95277 -338.95277 0.088612388 0.01966662 0.069410518 0.17676003 -338.95277 0 1063900 -338.95277 -338.95277 0.11578562 0.20767898 0.17004887 -0.030370985 -338.95277 0 1064000 -338.95277 -338.95277 -0.043676602 -0.021831761 0.019263118 -0.12846116 -338.95277 0 1064100 -338.95277 -338.95277 0.029600783 0.029494321 0.021113295 0.038194733 -338.95277 0 1064200 -338.95277 -338.95277 0.00022324556 9.6723273e-05 0.00056723033 5.7830925e-06 -338.95277 0 1064300 -338.95277 -338.95277 3.6839399e-07 8.696117e-07 -2.2200275e-07 4.57573e-07 -338.95277 0 1064400 -338.95277 -338.95277 -7.675268e-09 2.9404418e-09 -6.549781e-10 -2.5311268e-08 -338.95277 0 1064488 -338.95277 -338.95277 -4.9801942e-10 -2.3823083e-09 5.6433771e-09 -4.7551271e-09 -338.95277 0 Loop time of 42.6443 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.949739554 -338.952768764 -338.952768764 Force two-norm initial, final = 0.837547 9.74675e-12 Force max component initial, final = 0.728249 6.69939e-12 Final line search alpha, max atom move = 1 6.69939e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.946 | 38.946 | 38.946 | 0.0 | 91.33 Neigh | 1.1362 | 1.1362 | 1.1362 | 0.0 | 2.66 Comm | 0.78511 | 0.78511 | 0.78511 | 0.0 | 1.84 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.023309 | 0.023309 | 0.023309 | 0.0 | 0.05 Other | | 1.753 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 1064488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064488 -339.02495 -339.02495 -88.850486 -150.67641 331.11604 -446.99108 -339.02495 0 1064500 -339.02627 -339.02627 -4.0486619 -19.987106 36.44849 -28.607369 -339.02627 0 1064600 -339.02664 -339.02664 -3.424866 10.139615 4.294407 -24.70862 -339.02664 0 1064700 -339.02664 -339.02664 0.5123261 1.9589275 -0.93613182 0.51418264 -339.02664 0 1064800 -339.02664 -339.02664 -1.1435305 -0.79647201 -2.161872 -0.47224752 -339.02664 0 1064900 -339.02664 -339.02664 -0.30392773 0.10996913 -0.35316115 -0.66859118 -339.02664 0 1065000 -339.02664 -339.02664 0.39028399 0.25550728 0.40445885 0.51088585 -339.02664 0 1065100 -339.02664 -339.02664 0.20265638 0.46929188 0.086777535 0.051899737 -339.02664 0 1065200 -339.02664 -339.02664 -0.017433877 -0.11049318 -0.15131656 0.20950812 -339.02664 0 1065216 -339.02664 -339.02664 -0.054979179 0.035492561 -0.024174866 -0.17625523 -339.02664 0 Loop time of 27.2255 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.024947523 -339.026643205 -339.026643205 Force two-norm initial, final = 0.702833 0.000216475 Force max component initial, final = 0.530758 0.000209326 Final line search alpha, max atom move = 1 0.000209326 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.718 | 24.718 | 24.718 | 0.0 | 90.79 Neigh | 0.69009 | 0.69009 | 0.69009 | 0.0 | 2.53 Comm | 0.41703 | 0.41703 | 0.41703 | 0.0 | 1.53 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 1.398 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065216 -339.07057 -339.07057 -52.346727 -250.96333 358.90768 -264.98453 -339.07057 0 1065300 -339.07128 -339.07128 0.45600569 -4.6461632 -4.3965028 10.410683 -339.07128 0 1065400 -339.07129 -339.07129 -0.79861615 -1.1743644 0.230797 -1.4522811 -339.07129 0 1065500 -339.07129 -339.07129 -0.29478955 -0.18790751 0.38835578 -1.0848169 -339.07129 0 1065600 -339.07129 -339.07129 0.38902914 0.094053062 0.61756961 0.45546476 -339.07129 0 1065700 -339.07129 -339.07129 0.0048807923 0.0059000702 0.0029709169 0.0057713898 -339.07129 0 1065800 -339.07129 -339.07129 -0.00055777516 -7.008403e-05 -0.0019166867 0.00031344524 -339.07129 0 1065900 -339.07129 -339.07129 2.2283775e-06 0.00010696615 -3.2780527e-05 -6.7500487e-05 -339.07129 0 1066000 -339.07129 -339.07129 5.804299e-08 1.0975709e-07 4.833815e-08 1.6033729e-08 -339.07129 0 1066064 -339.07129 -339.07129 7.2350723e-09 2.0894874e-08 -2.0897596e-09 2.9001022e-09 -339.07129 0 Loop time of 31.5351 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.070571583 -339.071288327 -339.071288327 Force two-norm initial, final = 0.615604 2.71044e-11 Force max component initial, final = 0.426121 2.4812e-11 Final line search alpha, max atom move = 1 2.4812e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.182 | 29.182 | 29.182 | 0.0 | 92.54 Neigh | 0.46281 | 0.46281 | 0.46281 | 0.0 | 1.47 Comm | 0.62978 | 0.62978 | 0.62978 | 0.0 | 2.00 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.06 Other | | 1.242 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 1066064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066064 -339.08753 -339.08753 -20.14953 -334.95927 372.03919 -97.528507 -339.08753 0 1066100 -339.08778 -339.08778 -1.8129073 -10.254829 -0.60076467 5.4168719 -339.08778 0 1066200 -339.08778 -339.08778 -1.8594901 -2.6526726 -1.7532765 -1.1725211 -339.08778 0 1066300 -339.08778 -339.08778 -0.8285713 -0.95776918 -1.3619837 -0.16596105 -339.08778 0 1066400 -339.08778 -339.08778 0.37502959 0.32841732 0.34008377 0.45658768 -339.08778 0 1066500 -339.08778 -339.08778 -0.018367282 -0.010631641 -0.0027900513 -0.041680155 -339.08778 0 1066600 -339.08778 -339.08778 -0.012798484 0.019463104 -0.020704333 -0.037154224 -339.08778 0 1066700 -339.08778 -339.08778 -0.018583541 -0.034452751 -0.01629866 -0.0049992108 -339.08778 0 1066800 -339.08778 -339.08778 0.0071027169 0.010805729 0.010155042 0.0003473797 -339.08778 0 1066900 -339.08778 -339.08778 2.7027958e-08 2.1854234e-08 1.1076009e-08 4.815363e-08 -339.08778 0 1067000 -339.08778 -339.08778 -6.4101657e-09 -8.9598344e-09 3.6371135e-10 -1.0634374e-08 -339.08778 0 1067039 -339.08778 -339.08778 -8.2023554e-10 -5.7969767e-09 -4.7576715e-10 3.8120373e-09 -339.08778 0 Loop time of 35.6076 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087533806 -339.087782603 -339.087782603 Force two-norm initial, final = 0.606756 1.04658e-11 Force max component initial, final = 0.441678 6.88433e-12 Final line search alpha, max atom move = 1 6.88433e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.962 | 32.962 | 32.962 | 0.0 | 92.57 Neigh | 0.24553 | 0.24553 | 0.24553 | 0.0 | 0.69 Comm | 0.71317 | 0.71317 | 0.71317 | 0.0 | 2.00 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 0.01 Other | | 1.684 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76890 ave 76890 max 76890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76890 Ave neighs/atom = 662.845 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 : 1067039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067039 -339.07997 -339.07997 9.3454029 -393.40193 372.59752 48.840618 -339.07997 0 1067100 -339.08017 -339.08017 -0.32099783 -1.3395407 -0.42244415 0.79899141 -339.08017 0 1067200 -339.08017 -339.08017 -0.34589615 -0.95132344 -0.15247329 0.066108288 -339.08017 0 1067300 -339.08017 -339.08017 0.039435211 -0.18820098 0.9649808 -0.65847419 -339.08017 0 1067400 -339.08017 -339.08017 -0.15769918 0.31926132 -0.36885019 -0.42350868 -339.08017 0 1067500 -339.08017 -339.08017 -0.039817755 -0.02477837 -0.012571616 -0.082103279 -339.08017 0 1067600 -339.08017 -339.08017 0.017866291 0.040234636 0.014162182 -0.00079794383 -339.08017 0 1067700 -339.08017 -339.08017 -4.7257661e-05 -0.00081258515 -0.00035545752 0.0010262697 -339.08017 0 1067800 -339.08017 -339.08017 -1.5738933e-06 5.8138654e-06 -9.1194301e-06 -1.4161151e-06 -339.08017 0 1067900 -339.08017 -339.08017 -1.8103944e-08 3.6836969e-09 -8.0444806e-09 -4.9951049e-08 -339.08017 0 1067907 -339.08017 -339.08017 -9.3481916e-10 1.1638845e-09 -5.9032127e-09 1.9348706e-09 -339.08017 0 Loop time of 31.6479 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.0799663 -339.080170055 -339.080170055 Force two-norm initial, final = 0.646228 1.29321e-11 Force max component initial, final = 0.467033 7.00553e-12 Final line search alpha, max atom move = 1 7.00553e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.521 | 29.521 | 29.521 | 0.0 | 93.28 Neigh | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.32 Comm | 0.667 | 0.667 | 0.667 | 0.0 | 2.11 Output | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.07 Modify | 0.0022485 | 0.0022485 | 0.0022485 | 0.0 | 0.01 Other | | 1.336 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76814 ave 76814 max 76814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76814 Ave neighs/atom = 662.19 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 : 1067907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067907 -339.05415 -339.05415 32.159794 -421.78693 359.32945 158.93686 -339.05415 0 1068000 -339.05453 -339.05453 -0.3602595 -6.1508203 6.6007544 -1.5307126 -339.05453 0 1068100 -339.05453 -339.05453 1.9339696 1.6545104 2.2033735 1.944025 -339.05453 0 1068200 -339.05453 -339.05453 -0.30611977 -0.094270133 0.050755063 -0.87484423 -339.05453 0 1068300 -339.05453 -339.05453 0.051000638 0.10408595 0.11548185 -0.06656588 -339.05453 0 1068400 -339.05453 -339.05453 -0.01184141 -0.020745316 -0.04815893 0.033380015 -339.05453 0 1068500 -339.05453 -339.05453 -0.015268239 -0.043493046 -0.0030032107 0.00069153944 -339.05453 0 1068600 -339.05453 -339.05453 -0.0023771696 0.0074327948 -0.0053670535 -0.0091972499 -339.05453 0 1068700 -339.05453 -339.05453 0.00095321101 0.0011608544 0.0023685449 -0.00066976626 -339.05453 0 1068800 -339.05453 -339.05453 -4.6751308e-05 -3.1968908e-05 1.4578547e-05 -0.00012286356 -339.05453 0 1068900 -339.05453 -339.05453 -3.3692985e-06 -2.7734511e-06 -3.9840623e-06 -3.3503821e-06 -339.05453 0 1069000 -339.05453 -339.05453 9.0910174e-07 1.3247575e-06 -6.1965869e-07 2.0222064e-06 -339.05453 0 1069044 -339.05453 -339.05453 6.9159483e-09 2.444014e-09 1.241027e-08 5.8935613e-09 -339.05453 0 Loop time of 41.9791 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.054152979 -339.054533301 -339.054533301 Force two-norm initial, final = 0.686754 5.40227e-11 Force max component initial, final = 0.500737 1.47286e-11 Final line search alpha, max atom move = 1 1.47286e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.882 | 38.882 | 38.882 | 0.0 | 92.62 Neigh | 0.66909 | 0.66909 | 0.66909 | 0.0 | 1.59 Comm | 0.71437 | 0.71437 | 0.71437 | 0.0 | 1.70 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.00 Modify | 0.023362 | 0.023362 | 0.023362 | 0.0 | 0.06 Other | | 1.69 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76778 ave 76778 max 76778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76778 Ave neighs/atom = 661.879 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069044 -339.01722 -339.01722 45.547997 -417.97034 330.04961 224.56472 -339.01722 0 1069100 -339.01776 -339.01776 1.9587206 5.1367017 1.4977371 -0.75827705 -339.01776 0 1069200 -339.01777 -339.01777 0.1679464 -0.33080589 -1.6222594 2.4569045 -339.01777 0 1069300 -339.01777 -339.01777 -0.79118133 -1.0327292 -0.8136543 -0.5271605 -339.01777 0 1069400 -339.01777 -339.01777 0.36434394 0.020029176 0.32262768 0.75037497 -339.01777 0 1069500 -339.01777 -339.01777 0.018285517 0.053067042 -0.068023289 0.069812798 -339.01777 0 1069600 -339.01777 -339.01777 0.0017280741 0.0045189963 0.013586894 -0.012921669 -339.01777 0 1069700 -339.01777 -339.01777 0.014361845 0.0046312417 0.04400975 -0.0055554571 -339.01777 0 1069746 -339.01777 -339.01777 -0.0010143206 -0.0011240425 -0.00084448996 -0.0010744293 -339.01777 0 Loop time of 26.1687 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.017215688 -339.017773527 -339.017773527 Force two-norm initial, final = 0.691011 3.40532e-06 Force max component initial, final = 0.496227 1.33511e-06 Final line search alpha, max atom move = 1 1.33511e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.045 | 24.045 | 24.045 | 0.0 | 91.88 Neigh | 0.53075 | 0.53075 | 0.53075 | 0.0 | 2.03 Comm | 0.54091 | 0.54091 | 0.54091 | 0.0 | 2.07 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.02229 | 0.02229 | 0.02229 | 0.0 | 0.09 Other | | 1.029 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069746 -338.97609 -338.97609 51.307496 -386.69255 287.71564 252.8994 -338.97609 0 1069800 -338.9767 -338.9767 -2.5669414 -6.4249256 -2.1347351 0.85883635 -338.9767 0 1069900 -338.97671 -338.97671 -0.48030426 -0.72690904 -0.92257452 0.20857078 -338.97671 0 1070000 -338.97671 -338.97671 -0.52172766 -0.39182247 -0.23919465 -0.93416588 -338.97671 0 1070100 -338.97671 -338.97671 -0.06019809 -0.13344785 -0.078114428 0.030968008 -338.97671 0 1070200 -338.97671 -338.97671 0.012225713 0.13891994 0.1578782 -0.260121 -338.97671 0 1070289 -338.97671 -338.97671 0.0079226997 0.0086725547 0.018703978 -0.0036084337 -338.97671 0 Loop time of 20.2979 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.976094901 -338.976714082 -338.976714082 Force two-norm initial, final = 0.652586 4.24934e-05 Force max component initial, final = 0.459121 2.2203e-05 Final line search alpha, max atom move = 1 2.2203e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 90.78 Neigh | 0.5006 | 0.5006 | 0.5006 | 0.0 | 2.47 Comm | 0.44119 | 0.44119 | 0.44119 | 0.0 | 2.17 Output | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.10 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.9069 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070289 -338.93682 -338.93682 50.686516 -328.81047 235.73504 245.13498 -338.93682 0 1070300 -338.93725 -338.93725 -20.419528 -24.685248 -23.074696 -13.49864 -338.93725 0 1070400 -338.93736 -338.93736 -2.2248216 -0.016576368 -3.4985575 -3.159331 -338.93736 0 1070500 -338.93736 -338.93736 0.49066721 0.13879432 1.0557562 0.27745109 -338.93736 0 1070600 -338.93736 -338.93736 -0.052014228 -0.17081432 0.46241706 -0.44764542 -338.93736 0 1070700 -338.93736 -338.93736 0.0040762596 0.1195274 -0.026271463 -0.081027161 -338.93736 0 1070800 -338.93736 -338.93736 0.0021758909 -0.0032081548 0.0023099325 0.0074258949 -338.93736 0 1070900 -338.93736 -338.93736 -0.0063677687 -0.0089834411 0.0044373536 -0.014557219 -338.93736 0 1071000 -338.93736 -338.93736 -0.00028194234 -0.00028760409 -0.00028497067 -0.00027325227 -338.93736 0 1071008 -338.93736 -338.93736 0.00032518134 -0.00347418 -0.0031907394 0.0076404635 -338.93736 0 Loop time of 26.6328 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.936822744 -338.937359251 -338.937359251 Force two-norm initial, final = 0.568371 1.07001e-05 Force max component initial, final = 0.390429 9.0715e-06 Final line search alpha, max atom move = 1 9.0715e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.582 | 24.582 | 24.582 | 0.0 | 92.30 Neigh | 0.47363 | 0.47363 | 0.47363 | 0.0 | 1.78 Comm | 0.50921 | 0.50921 | 0.50921 | 0.0 | 1.91 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.08 Other | | 1.045 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1071008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071008 -338.90417 -338.90417 40.694826 -257.54619 176.84164 202.78902 -338.90417 0 1071100 -338.90453 -338.90453 0.70073367 -5.2539678 5.8785254 1.4776433 -338.90453 0 1071200 -338.90453 -338.90453 0.67277832 0.57303499 1.1794806 0.26581939 -338.90453 0 1071300 -338.90453 -338.90453 0.46372714 0.58756067 0.45698499 0.34663577 -338.90453 0 1071400 -338.90453 -338.90453 0.0097619179 -0.014932741 0.027250303 0.016968191 -338.90453 0 1071500 -338.90453 -338.90453 -0.0039353477 0.020484807 -0.033334075 0.0010432245 -338.90453 0 1071600 -338.90453 -338.90453 -0.0070187456 -0.0031424651 -0.011804032 -0.0061097394 -338.90453 0 1071700 -338.90453 -338.90453 -4.809112e-05 -0.00011548683 0.00010270478 -0.00013149131 -338.90453 0 1071714 -338.90453 -338.90453 0.00014862613 0.00016878163 0.00012832386 0.0001487729 -338.90453 0 Loop time of 25.9565 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.904173826 -338.904534332 -338.904534332 Force two-norm initial, final = 0.448157 3.63164e-07 Force max component initial, final = 0.30583 2.00481e-07 Final line search alpha, max atom move = 1 2.00481e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.813 | 23.813 | 23.813 | 0.0 | 91.74 Neigh | 0.43519 | 0.43519 | 0.43519 | 0.0 | 1.68 Comm | 0.58763 | 0.58763 | 0.58763 | 0.0 | 2.26 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.09 Other | | 1.098 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1071714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071714 -338.88156 -338.88156 29.354778 -169.24565 115.17323 142.13675 -338.88156 0 1071800 -338.88174 -338.88174 1.6950877 1.0347329 0.59406081 3.4564694 -338.88174 0 1071900 -338.88174 -338.88174 0.44773977 0.022743433 0.48679447 0.8336814 -338.88174 0 1072000 -338.88174 -338.88174 -0.22213526 -0.34208075 0.32726974 -0.65159477 -338.88174 0 1072100 -338.88174 -338.88174 0.067563718 -0.058341061 0.10714586 0.15388636 -338.88174 0 1072200 -338.88174 -338.88174 -0.015128152 -0.022232089 -0.020835964 -0.0023164018 -338.88174 0 1072284 -338.88174 -338.88174 -0.0021042642 -0.0056217064 -0.0046400624 0.0039489763 -338.88174 0 Loop time of 20.9435 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.881563456 -338.881737499 -338.881737499 Force two-norm initial, final = 0.300222 1.13135e-05 Force max component initial, final = 0.200987 6.67729e-06 Final line search alpha, max atom move = 1 6.67729e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 92.94 Neigh | 0.30658 | 0.30658 | 0.30658 | 0.0 | 1.46 Comm | 0.28209 | 0.28209 | 0.28209 | 0.0 | 1.35 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.8883 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072284 -338.87115 -338.87115 12.88392 -77.523017 51.244572 64.930206 -338.87115 0 1072300 -338.87118 -338.87118 -2.6820404 -3.5384286 -2.1286515 -2.379041 -338.87118 0 1072400 -338.87119 -338.87119 -1.7834212 -1.5034544 -0.56168082 -3.2851285 -338.87119 0 1072500 -338.87119 -338.87119 -0.63543528 -0.59632887 -0.89123381 -0.41874316 -338.87119 0 1072600 -338.87119 -338.87119 -0.139973 -0.16427252 -0.19098689 -0.064659604 -338.87119 0 1072700 -338.87119 -338.87119 -0.011373558 -0.022613683 -0.011390084 -0.00011690646 -338.87119 0 1072800 -338.87119 -338.87119 -0.0073721227 -0.012365781 0.00066714881 -0.010417736 -338.87119 0 1072900 -338.87119 -338.87119 -5.7658088e-06 0.00028129672 -0.00015940495 -0.00013918919 -338.87119 0 1073000 -338.87119 -338.87119 9.170292e-05 9.860255e-05 8.4429938e-05 9.2076272e-05 -338.87119 0 1073100 -338.87119 -338.87119 -1.8991846e-08 -5.6754091e-08 -2.6928171e-08 2.6706724e-08 -338.87119 0 1073200 -338.87119 -338.87119 1.6822812e-09 -2.9413574e-09 8.2284753e-09 -2.4027437e-10 -338.87119 0 1073300 -338.87119 -338.87119 1.075902e-09 9.9223521e-10 2.290007e-09 -5.4536241e-11 -338.87119 0 1073301 -338.87119 -338.87119 -5.9017139e-10 -6.3834894e-09 1.069209e-09 3.5437662e-09 -338.87119 0 Loop time of 36.9147 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87114631 -338.87118581 -338.87118581 Force two-norm initial, final = 0.136782 9.10963e-12 Force max component initial, final = 0.0920661 7.58165e-12 Final line search alpha, max atom move = 1 7.58165e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.214 | 34.214 | 34.214 | 0.0 | 92.68 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.32 Comm | 0.76476 | 0.76476 | 0.76476 | 0.0 | 2.07 Output | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.00 Modify | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.06 Other | | 1.795 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073301 -338.87386 -338.87386 -3.5726458 20.538635 -14.472936 -16.783637 -338.87386 0 1073400 -338.87386 -338.87386 0.81886062 0.79859421 1.1780917 0.47989597 -338.87386 0 1073500 -338.87386 -338.87386 0.023893981 0.14364253 0.77808802 -0.85004861 -338.87386 0 1073600 -338.87386 -338.87386 -0.47666417 -0.66011461 -0.38141619 -0.38846172 -338.87386 0 1073700 -338.87386 -338.87386 0.036381485 -0.008966894 -0.021913586 0.14002494 -338.87386 0 1073800 -338.87386 -338.87386 -0.036081721 -0.037821238 -0.019529576 -0.050894349 -338.87386 0 1073900 -338.87386 -338.87386 -0.0074723663 -0.015053142 -0.011500392 0.004136435 -338.87386 0 1073977 -338.87386 -338.87386 0.0049270265 0.0051228467 0.0067912586 0.0028669742 -338.87386 0 Loop time of 24.5616 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873857436 -338.873864063 -338.873864063 Force two-norm initial, final = 0.037301 1.15856e-05 Force max component initial, final = 0.0243921 8.06548e-06 Final line search alpha, max atom move = 1 8.06548e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.947 | 22.947 | 22.947 | 0.0 | 93.43 Neigh | 0.055921 | 0.055921 | 0.055921 | 0.0 | 0.23 Comm | 0.47456 | 0.47456 | 0.47456 | 0.0 | 1.93 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.01 Other | | 1.082 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073977 -338.88946 -338.88946 -20.717666 113.84819 -78.771017 -97.230175 -338.88946 0 1074000 -338.88953 -338.88953 17.877728 21.877501 10.850526 20.905157 -338.88953 0 1074100 -338.88954 -338.88954 -0.096303852 0.61473314 0.88166299 -1.7853077 -338.88954 0 1074200 -338.88954 -338.88954 0.42278728 1.3676237 -0.86921297 0.76995109 -338.88954 0 1074300 -338.88954 -338.88954 0.36974138 0.52518597 0.67598903 -0.091950868 -338.88954 0 1074400 -338.88954 -338.88954 -0.059922107 -0.038658755 -0.074870715 -0.066236851 -338.88954 0 1074500 -338.88954 -338.88954 0.003149492 0.014337837 -0.011769319 0.0068799581 -338.88954 0 1074600 -338.88954 -338.88954 0.0013914623 -0.0093259491 -0.0020632108 0.015563547 -338.88954 0 1074700 -338.88954 -338.88954 0.00014731249 -3.1349047e-05 0.00024580374 0.00022748278 -338.88954 0 1074800 -338.88954 -338.88954 -1.4055797e-07 5.3548103e-07 -1.1111924e-06 1.5403744e-07 -338.88954 0 1074833 -338.88954 -338.88954 -2.7759028e-09 -7.9087311e-09 -1.3762668e-09 9.572896e-10 -338.88954 0 Loop time of 31.147 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.889458565 -338.889542286 -338.889542286 Force two-norm initial, final = 0.20395 3.53179e-11 Force max component initial, final = 0.135208 9.39131e-12 Final line search alpha, max atom move = 1 9.39131e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.936 | 28.936 | 28.936 | 0.0 | 92.90 Neigh | 0.2545 | 0.2545 | 0.2545 | 0.0 | 0.82 Comm | 0.73562 | 0.73562 | 0.73562 | 0.0 | 2.36 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0021801 | 0.0021801 | 0.0021801 | 0.0 | 0.01 Other | | 1.218 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1074833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074833 -338.91651 -338.91651 -33.653724 203.64503 -140.37637 -164.22984 -338.91651 0 1074900 -338.91675 -338.91675 4.9844917 3.7275724 7.4018783 3.8240244 -338.91675 0 1075000 -338.91676 -338.91676 0.09896002 0.27763762 0.092298835 -0.073056399 -338.91676 0 1075100 -338.91676 -338.91676 0.25577894 0.13928098 0.33493765 0.29311818 -338.91676 0 1075200 -338.91676 -338.91676 -0.0074415586 0.0017758034 -0.015915558 -0.0081849211 -338.91676 0 1075300 -338.91676 -338.91676 0.010769061 0.016071143 0.043887262 -0.027651221 -338.91676 0 1075400 -338.91676 -338.91676 0.00026564391 -0.0025960144 -7.3151317e-05 0.0034660974 -338.91676 0 1075500 -338.91676 -338.91676 2.272232e-05 1.9242034e-05 3.0413315e-07 4.8620792e-05 -338.91676 0 1075600 -338.91676 -338.91676 9.5448649e-07 2.9961224e-07 9.8899478e-07 1.5748524e-06 -338.91676 0 1075641 -338.91676 -338.91676 -1.1075652e-08 -2.4175064e-08 -1.1891538e-08 2.8396479e-09 -338.91676 0 Loop time of 29.7933 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916512869 -338.916756293 -338.916756293 Force two-norm initial, final = 0.357521 5.91886e-11 Force max component initial, final = 0.241844 2.87032e-11 Final line search alpha, max atom move = 1 2.87032e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.418 | 27.418 | 27.418 | 0.0 | 92.03 Neigh | 0.45163 | 0.45163 | 0.45163 | 0.0 | 1.52 Comm | 0.48962 | 0.48962 | 0.48962 | 0.0 | 1.64 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.01 Other | | 1.431 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075641 -338.9523 -338.9523 -44.799229 281.48533 -199.06901 -216.814 -338.9523 0 1075700 -338.95271 -338.95271 2.1327202 4.0437378 -0.022439155 2.3768619 -338.95271 0 1075800 -338.95273 -338.95273 -0.95621041 -0.92716953 -2.513817 0.57235533 -338.95273 0 1075900 -338.95273 -338.95273 -0.81527797 -2.1228623 -0.47770448 0.15473286 -338.95273 0 1076000 -338.95273 -338.95273 -1.6024438 -2.661036 -1.5766534 -0.56964212 -338.95273 0 1076100 -338.95273 -338.95273 0.15531088 0.18248395 0.14607321 0.13737548 -338.95273 0 1076200 -338.95273 -338.95273 -0.0078453282 0.021176051 -0.0077791832 -0.036932853 -338.95273 0 1076300 -338.95273 -338.95273 0.013707348 0.012783181 0.024142027 0.0041968356 -338.95273 0 1076400 -338.95273 -338.95273 0.00044429524 0.00038357719 0.00041884632 0.00053046222 -338.95273 0 1076500 -338.95273 -338.95273 2.4027136e-07 -8.0536784e-07 1.8354477e-06 -3.0926575e-07 -338.95273 0 1076600 -338.95273 -338.95273 -3.0153963e-09 -1.4357242e-09 -6.3029184e-09 -1.3075461e-09 -338.95273 0 1076651 -338.95273 -338.95273 2.2821137e-10 -3.5304012e-09 1.3870508e-10 4.0763302e-09 -338.95273 0 Loop time of 36.9938 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952296608 -338.952728015 -338.952728015 Force two-norm initial, final = 0.489834 8.04281e-12 Force max component initial, final = 0.334269 4.84107e-12 Final line search alpha, max atom move = 1 4.84107e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.068 | 34.068 | 34.068 | 0.0 | 92.09 Neigh | 0.47921 | 0.47921 | 0.47921 | 0.0 | 1.30 Comm | 0.78421 | 0.78421 | 0.78421 | 0.0 | 2.12 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 0.01 Other | | 1.659 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076651 -338.9928 -338.9928 -49.933766 347.42318 -253.43701 -243.78747 -338.9928 0 1076700 -338.99334 -338.99334 4.6939575 8.6851217 -1.9586326 7.3553835 -338.99334 0 1076800 -338.99337 -338.99337 -0.68793853 3.464545 -1.47623 -4.0521307 -338.99337 0 1076900 -338.99337 -338.99337 -0.53708269 2.364395 -1.6849174 -2.2907257 -338.99337 0 1077000 -338.99337 -338.99337 0.13556948 0.017207862 0.46483781 -0.075337232 -338.99337 0 1077100 -338.99337 -338.99337 -0.14469921 0.07757135 -0.093364291 -0.41830468 -338.99337 0 1077200 -338.99337 -338.99337 -0.0088189018 0.0042550094 -0.050730152 0.020018438 -338.99337 0 1077208 -338.99337 -338.99337 0.0017976566 0.044331043 -0.035560704 -0.0033773701 -338.99337 0 Loop time of 21.3009 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.992800675 -338.993369825 -338.993369825 Force two-norm initial, final = 0.593455 7.0559e-05 Force max component initial, final = 0.412544 5.26199e-05 Final line search alpha, max atom move = 1 5.26199e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 88.62 Neigh | 1.0634 | 1.0634 | 1.0634 | 0.0 | 4.99 Comm | 0.44901 | 0.44901 | 0.44901 | 0.0 | 2.11 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.9103 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1077208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077208 -339.03271 -339.03271 -49.209954 393.03149 -301.08265 -239.5787 -339.03271 0 1077300 -339.0333 -339.0333 1.3189729 4.852631 -17.793481 16.897769 -339.0333 0 1077400 -339.03331 -339.03331 0.13116225 -0.062973539 -0.8406005 1.2970608 -339.03331 0 1077500 -339.03331 -339.03331 -0.24719718 -0.24143703 -0.52290112 0.022746615 -339.03331 0 1077600 -339.03331 -339.03331 -0.026527505 -0.1076584 -0.12217769 0.15025358 -339.03331 0 1077700 -339.03331 -339.03331 -0.131891 -0.23795015 -0.087074278 -0.070648583 -339.03331 0 1077800 -339.03331 -339.03331 -0.0013485894 -0.0095312773 -0.011998051 0.01748356 -339.03331 0 1077900 -339.03331 -339.03331 -0.0099635159 -0.0093999605 -0.0056191652 -0.014871422 -339.03331 0 1078000 -339.03331 -339.03331 -0.00071370321 -0.0013363914 -0.0012139633 0.00040924508 -339.03331 0 1078100 -339.03331 -339.03331 -0.0013918288 -0.00027793906 -0.0015040151 -0.0023935323 -339.03331 0 1078200 -339.03331 -339.03331 -0.00067727565 0.001329732 0.0017543936 -0.0051159526 -339.03331 0 1078204 -339.03331 -339.03331 -0.00041103221 -0.00063896759 -0.0012199842 0.00062585515 -339.03331 0 Loop time of 37.0322 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.032709164 -339.033305789 -339.033305789 Force two-norm initial, final = 0.658686 3.08711e-06 Force max component initial, final = 0.466669 1.44887e-06 Final line search alpha, max atom move = 1 1.44887e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.797 | 33.797 | 33.797 | 0.0 | 91.26 Neigh | 0.92657 | 0.92657 | 0.92657 | 0.0 | 2.50 Comm | 0.61656 | 0.61656 | 0.61656 | 0.0 | 1.66 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.023076 | 0.023076 | 0.023076 | 0.0 | 0.06 Other | | 1.669 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078204 -339.06563 -339.06563 -38.846078 415.83711 -337.98875 -194.3866 -339.06563 0 1078300 -339.06611 -339.06611 0.06621878 0.56369601 -3.5519205 3.1868808 -339.06611 0 1078400 -339.06611 -339.06611 -1.8262953 -2.7945039 -0.24022462 -2.4441574 -339.06611 0 1078500 -339.06611 -339.06611 -0.31524139 0.37869845 -1.2002691 -0.12415348 -339.06611 0 1078600 -339.06611 -339.06611 -0.17171655 -0.47508009 0.082277304 -0.12234687 -339.06611 0 1078700 -339.06611 -339.06611 0.095478255 0.17648213 0.049208384 0.060744255 -339.06611 0 1078800 -339.06611 -339.06611 -0.004156593 0.00059056405 -0.017503181 0.0044428383 -339.06611 0 1078900 -339.06611 -339.06611 0.0016050122 -0.0036781668 -0.0019050633 0.010398267 -339.06611 0 1078968 -339.06611 -339.06611 -6.3522408e-06 0.0017665433 -0.0018134848 2.7884758e-05 -339.06611 0 Loop time of 28.0303 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.06563172 -339.066110256 -339.066110256 Force two-norm initial, final = 0.680482 3.028e-06 Force max component initial, final = 0.493709 2.1537e-06 Final line search alpha, max atom move = 1 2.1537e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.888 | 25.888 | 25.888 | 0.0 | 92.36 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 1.10 Comm | 0.43815 | 0.43815 | 0.43815 | 0.0 | 1.56 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.07 Modify | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.08 Other | | 1.351 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078968 -339.08454 -339.08454 -23.511832 407.89665 -365.09529 -113.33686 -339.08454 0 1079000 -339.08481 -339.08481 -0.42718774 7.6387481 -15.139972 6.2196606 -339.08481 0 1079100 -339.08482 -339.08482 2.0651033 5.6628609 2.048679 -1.5162301 -339.08482 0 1079200 -339.08482 -339.08482 0.2620369 -0.023875355 1.9124978 -1.1025117 -339.08482 0 1079300 -339.08482 -339.08482 0.2431414 0.94583597 0.06931887 -0.28573064 -339.08482 0 1079400 -339.08482 -339.08482 -0.064168689 -0.091593061 -0.1381734 0.037260392 -339.08482 0 1079500 -339.08482 -339.08482 0.095939977 -0.071701538 0.019767246 0.33975422 -339.08482 0 1079600 -339.08482 -339.08482 0.10586109 0.18686501 0.14806327 -0.017345021 -339.08482 0 1079700 -339.08482 -339.08482 -0.0032118876 -0.015905552 -0.014480572 0.020750461 -339.08482 0 1079800 -339.08482 -339.08482 -5.6092859e-06 -1.0233005e-05 -2.3654398e-06 -4.2294133e-06 -339.08482 0 1079900 -339.08482 -339.08482 -7.6841592e-08 -6.2477487e-08 -9.0304735e-08 -7.7742553e-08 -339.08482 0 1080000 -339.08482 -339.08482 -2.4177449e-08 -4.0556963e-08 -2.0182087e-08 -1.1793297e-08 -339.08482 0 1080093 -339.08482 -339.08482 2.2596568e-09 -1.0524104e-09 3.0303396e-09 4.8010413e-09 -339.08482 0 Loop time of 41.1402 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.084535757 -339.084824297 -339.084824297 Force two-norm initial, final = 0.664999 8.08445e-12 Force max component initial, final = 0.484255 5.70005e-12 Final line search alpha, max atom move = 1 5.70005e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.879 | 37.879 | 37.879 | 0.0 | 92.07 Neigh | 0.5371 | 0.5371 | 0.5371 | 0.0 | 1.31 Comm | 0.75563 | 0.75563 | 0.75563 | 0.0 | 1.84 Output | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.00 Modify | 0.023191 | 0.023191 | 0.023191 | 0.0 | 0.06 Other | | 1.945 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1080093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080093 -339.08253 -339.08253 3.5346946 372.76771 -376.62364 14.460016 -339.08253 0 1080100 -339.08271 -339.08271 2.5804124 0.37371453 4.9692936 2.398229 -339.08271 0 1080200 -339.08272 -339.08272 3.3476479 4.1216202 -0.58319357 6.504517 -339.08272 0 1080300 -339.08272 -339.08272 -0.24119265 -0.19510305 -0.32092115 -0.20755374 -339.08272 0 1080400 -339.08272 -339.08272 -0.23049506 -0.17109991 -0.15582704 -0.36455824 -339.08272 0 1080500 -339.08272 -339.08272 0.005946326 -0.051951295 0.031781355 0.038008917 -339.08272 0 1080600 -339.08272 -339.08272 -0.021472469 0.00016642929 -0.016515905 -0.04806793 -339.08272 0 1080663 -339.08272 -339.08272 -0.00023132475 -0.00067906725 -0.0004359666 0.00042105959 -339.08272 0 Loop time of 20.7379 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.082533619 -339.082721338 -339.082721338 Force two-norm initial, final = 0.629515 1.57435e-06 Force max component initial, final = 0.447114 8.05847e-07 Final line search alpha, max atom move = 1 8.05847e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 93.82 Neigh | 0.047864 | 0.047864 | 0.047864 | 0.0 | 0.23 Comm | 0.32777 | 0.32777 | 0.32777 | 0.0 | 1.58 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 0.9033 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080663 -339.05408 -339.05408 35.635851 306.74673 -374.31134 174.47216 -339.05408 0 1080700 -339.05446 -339.05446 4.4642592 8.7758161 3.3369206 1.2800409 -339.05446 0 1080800 -339.05447 -339.05447 -1.167292 -1.4954699 -1.3094687 -0.69693755 -339.05447 0 1080900 -339.05447 -339.05447 0.0029381312 -0.10020283 -0.30926129 0.41827851 -339.05447 0 1081000 -339.05447 -339.05447 -0.27490669 -0.029419614 -0.18274846 -0.61255198 -339.05447 0 1081100 -339.05447 -339.05447 -0.39305185 -0.28759921 -0.4260636 -0.46549274 -339.05447 0 1081200 -339.05447 -339.05447 0.042884765 0.062392308 0.17732305 -0.11106106 -339.05447 0 1081300 -339.05447 -339.05447 0.0264182 0.11157472 0.031956655 -0.06427678 -339.05447 0 1081400 -339.05447 -339.05447 0.012720476 0.022145208 0.019721599 -0.003705379 -339.05447 0 1081500 -339.05447 -339.05447 0.0010603351 0.0026923594 -0.013078342 0.013566988 -339.05447 0 1081600 -339.05447 -339.05447 -0.0033132418 0.0018344671 -0.0038567928 -0.0079173996 -339.05447 0 1081616 -339.05447 -339.05447 -0.00027446673 0.00071005025 -0.00021724572 -0.0013162047 -339.05447 0 Loop time of 34.8145 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.054077775 -339.054473372 -339.054473372 Force two-norm initial, final = 0.614187 3.28726e-06 Force max component initial, final = 0.444365 1.56243e-06 Final line search alpha, max atom move = 1 1.56243e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.195 | 32.195 | 32.195 | 0.0 | 92.48 Neigh | 0.29368 | 0.29368 | 0.29368 | 0.0 | 0.84 Comm | 0.73028 | 0.73028 | 0.73028 | 0.0 | 2.10 Output | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.06 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.01 Other | | 1.572 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081616 -338.99612 -338.99612 72.057808 218.94929 -360.08578 357.30991 -338.99612 0 1081700 -338.99723 -338.99723 43.447207 44.682111 53.490018 32.169492 -338.99723 0 1081800 -338.99724 -338.99724 0.83691962 1.4777621 -0.09595771 1.1289545 -338.99724 0 1081900 -338.99724 -338.99724 0.23391568 0.068598592 0.61608551 0.017062939 -338.99724 0 1082000 -338.99724 -338.99724 -0.34460043 -0.81774418 -0.48462981 0.26857269 -338.99724 0 1082100 -338.99724 -338.99724 -0.41517348 -0.17049187 -0.67488913 -0.40013943 -338.99724 0 1082200 -338.99724 -338.99724 -0.013836405 0.0015086671 -0.10308781 0.060069923 -338.99724 0 1082300 -338.99724 -338.99724 -0.0049908103 0.038079848 -0.006024243 -0.047028036 -338.99724 0 1082313 -338.99724 -338.99724 0.019996575 0.008541782 0.085624326 -0.034176383 -338.99724 0 Loop time of 25.8696 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.996123656 -338.997238988 -338.997238988 Force two-norm initial, final = 0.66865 0.000137955 Force max component initial, final = 0.427496 0.000101699 Final line search alpha, max atom move = 1 0.000101699 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.886 | 23.886 | 23.886 | 0.0 | 92.33 Neigh | 0.53416 | 0.53416 | 0.53416 | 0.0 | 2.06 Comm | 0.37163 | 0.37163 | 0.37163 | 0.0 | 1.44 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.09 Other | | 1.055 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082313 -338.90907 -338.90907 108.0905 110.47338 -330.01018 543.8083 -338.90907 0 1082400 -338.91137 -338.91137 4.0388464 21.062092 -6.2764188 -2.6691341 -338.91137 0 1082500 -338.91139 -338.91139 3.0515253 1.8667668 4.5114416 2.7763674 -338.91139 0 1082600 -338.91139 -338.91139 -0.051512983 -0.010331495 0.2139599 -0.35816735 -338.91139 0 1082700 -338.91139 -338.91139 -0.56463853 -1.1842825 -0.62728935 0.11765628 -338.91139 0 1082800 -338.91139 -338.91139 -0.15336305 -0.10625033 -0.16336288 -0.19047594 -338.91139 0 1082900 -338.91139 -338.91139 0.0079195912 0.02295555 0.014395194 -0.013591971 -338.91139 0 1083000 -338.91139 -338.91139 0.010553776 0.033749 0.013971284 -0.016058957 -338.91139 0 1083100 -338.91139 -338.91139 -7.0601641e-06 -7.76748e-05 -6.6112083e-05 0.00012260639 -338.91139 0 1083200 -338.91139 -338.91139 2.2204166e-07 2.3487562e-07 2.2255745e-07 2.0869191e-07 -338.91139 0 1083249 -338.91139 -338.91139 -4.5690636e-10 2.4970118e-08 -1.2249628e-08 -1.4091209e-08 -338.91139 0 Loop time of 34.6166 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.909065337 -338.911387031 -338.911387031 Force two-norm initial, final = 0.791113 4.72674e-11 Force max component initial, final = 0.645665 2.96492e-11 Final line search alpha, max atom move = 1 2.96492e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.616 | 31.616 | 31.616 | 0.0 | 91.33 Neigh | 0.65198 | 0.65198 | 0.65198 | 0.0 | 1.88 Comm | 0.53329 | 0.53329 | 0.53329 | 0.0 | 1.54 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.022838 | 0.022838 | 0.022838 | 0.0 | 0.07 Other | | 1.792 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083249 -338.7967 -338.7967 141.23215 0.24906332 -292.5796 716.02697 -338.7967 0 1083300 -338.80035 -338.80035 9.0135341 22.004444 20.437704 -15.401546 -338.80035 0 1083400 -338.80051 -338.80051 3.9865227 3.8322545 4.578812 3.5485015 -338.80051 0 1083500 -338.80051 -338.80051 -0.019464233 1.8469722 -0.7334239 -1.171941 -338.80051 0 1083600 -338.80051 -338.80051 0.21549322 0.18947514 0.20571514 0.25128937 -338.80051 0 1083700 -338.80051 -338.80051 0.085970359 -0.10280176 0.14401962 0.21669322 -338.80051 0 1083783 -338.80051 -338.80051 0.054248347 0.033325738 0.086713285 0.042706018 -338.80051 0 Loop time of 20.5886 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.79669897 -338.800513762 -338.800513762 Force two-norm initial, final = 0.953296 0.000122775 Force max component initial, final = 0.850265 0.000103011 Final line search alpha, max atom move = 1 0.000103011 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 87.87 Neigh | 1.2337 | 1.2337 | 1.2337 | 0.0 | 5.99 Comm | 0.38622 | 0.38622 | 0.38622 | 0.0 | 1.88 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.11 Other | | 0.8546 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1083783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083783 -338.66534 -338.66534 167.4548 -103.26546 -250.96481 856.59466 -338.66534 0 1083800 -338.66992 -338.66992 -81.831928 -112.33608 -245.42107 112.26137 -338.66992 0 1083900 -338.67056 -338.67056 10.92733 -4.6925892 24.487369 12.987209 -338.67056 0 1084000 -338.67058 -338.67058 0.9033662 3.2378761 -0.55991342 0.032135887 -338.67058 0 1084100 -338.67058 -338.67058 -0.66569548 -1.5026346 -2.5515405 2.0570887 -338.67058 0 1084200 -338.67058 -338.67058 -0.062723381 -0.29323775 0.50398573 -0.39891812 -338.67058 0 1084300 -338.67058 -338.67058 0.24263655 0.10932543 0.32592426 0.29265995 -338.67058 0 1084400 -338.67058 -338.67058 0.069652649 -0.016267686 0.0094327807 0.21579285 -338.67058 0 1084500 -338.67058 -338.67058 0.010682057 -0.096295558 0.10187765 0.02646408 -338.67058 0 1084600 -338.67058 -338.67058 -0.0019238653 -0.0099137507 -0.0074127247 0.011554879 -338.67058 0 1084700 -338.67058 -338.67058 0.0019245256 0.0028433406 0.00058662048 0.0023436159 -338.67058 0 1084800 -338.67058 -338.67058 5.0261668e-05 0.00018691031 0.0001500885 -0.00018621381 -338.67058 0 1084900 -338.67058 -338.67058 -0.0002751078 -0.00026866159 -0.00027506456 -0.00028159727 -338.67058 0 1085000 -338.67058 -338.67058 -1.6861898e-08 -1.1864533e-08 -2.3778199e-08 -1.4942962e-08 -338.67058 0 1085027 -338.67058 -338.67058 -1.2967754e-10 -3.3109535e-08 2.769903e-08 5.021472e-09 -338.67058 0 Loop time of 46.1579 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.665343051 -338.670577087 -338.670577087 Force two-norm initial, final = 1.1092 5.29725e-11 Force max component initial, final = 1.01739 3.93394e-11 Final line search alpha, max atom move = 1 3.93394e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.537 | 42.537 | 42.537 | 0.0 | 92.16 Neigh | 0.7903 | 0.7903 | 0.7903 | 0.0 | 1.71 Comm | 0.74598 | 0.74598 | 0.74598 | 0.0 | 1.62 Output | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.00 Modify | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 0.01 Other | | 2.081 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1085027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085027 -338.52257 -338.52257 185.06461 -190.14648 -208.56009 953.90041 -338.52257 0 1085100 -338.52866 -338.52866 10.646346 15.999454 20.936455 -4.9968706 -338.52866 0 1085200 -338.52877 -338.52877 -15.464809 -9.4720906 -23.196 -13.726337 -338.52877 0 1085300 -338.52882 -338.52882 0.72708211 1.9527261 -0.051996805 0.28051706 -338.52882 0 1085400 -338.52882 -338.52882 0.23856247 0.15175753 0.12313844 0.44079143 -338.52882 0 1085500 -338.52882 -338.52882 0.10329657 0.084013025 0.15165844 0.074218246 -338.52882 0 1085600 -338.52882 -338.52882 0.017771004 -0.0051765842 0.002247268 0.056242329 -338.52882 0 1085700 -338.52882 -338.52882 -0.0038608608 -0.0085158169 -0.01242498 0.0093582146 -338.52882 0 1085800 -338.52882 -338.52882 -7.077114e-07 -3.994653e-05 3.5367635e-05 2.4557612e-06 -338.52882 0 1085900 -338.52882 -338.52882 1.1727705e-07 -1.5268453e-08 2.0970112e-07 1.5739847e-07 -338.52882 0 1085973 -338.52882 -338.52882 1.3954799e-08 9.5183101e-09 1.6078539e-08 1.6267549e-08 -338.52882 0 Loop time of 35.7545 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.522571903 -338.528817959 -338.528817959 Force two-norm initial, final = 1.2278 3.97911e-11 Force max component initial, final = 1.13323 1.93206e-11 Final line search alpha, max atom move = 1 1.93206e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.125 | 32.125 | 32.125 | 0.0 | 89.85 Neigh | 1.3325 | 1.3325 | 1.3325 | 0.0 | 3.73 Comm | 0.66104 | 0.66104 | 0.66104 | 0.0 | 1.85 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.01 Other | | 1.633 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1085973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085973 -338.37595 -338.37595 192.90429 -254.2948 -170.16936 1003.177 -338.37595 0 1086000 -338.38197 -338.38197 67.031965 10.936034 260.28593 -70.126068 -338.38197 0 1086100 -338.38259 -338.38259 6.3174792 0.40367243 -0.98650669 19.535272 -338.38259 0 1086200 -338.3826 -338.3826 0.060329196 -0.37643359 -1.4029689 1.96039 -338.3826 0 1086300 -338.3826 -338.3826 1.2905364 0.69777857 -1.3507323 4.5245629 -338.3826 0 1086400 -338.3826 -338.3826 0.15040269 0.55809265 0.067608454 -0.17449302 -338.3826 0 1086500 -338.38261 -338.38261 0.14121564 0.37375773 0.29448665 -0.24459745 -338.38261 0 1086600 -338.38261 -338.38261 0.018149566 0.049811599 -0.0005002513 0.0051373497 -338.38261 0 1086700 -338.38261 -338.38261 0.0010974789 -0.0044458862 0.020150603 -0.012412281 -338.38261 0 1086704 -338.38261 -338.38261 -0.01650156 -0.022782979 -0.019386974 -0.0073347269 -338.38261 0 Loop time of 28.0714 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.375954842 -338.382605015 -338.382605015 Force two-norm initial, final = 1.2935 3.85952e-05 Force max component initial, final = 1.1921 2.70883e-05 Final line search alpha, max atom move = 1 2.70883e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 87.80 Neigh | 1.4629 | 1.4629 | 1.4629 | 0.0 | 5.21 Comm | 0.6116 | 0.6116 | 0.6116 | 0.0 | 2.18 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.01 Other | | 1.349 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1086704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086704 -338.23217 -338.23217 190.24701 -296.74415 -136.76677 1004.2519 -338.23217 0 1086800 -338.23861 -338.23861 8.4674586 19.370627 -2.3459212 8.3776695 -338.23861 0 1086900 -338.23863 -338.23863 0.48073108 0.4568661 -0.076939009 1.0622661 -338.23863 0 1087000 -338.23863 -338.23863 -1.3580414 -1.0331015 -1.4520431 -1.5889796 -338.23863 0 1087100 -338.23863 -338.23863 -0.073558357 -0.27979617 -0.093099535 0.15222063 -338.23863 0 1087200 -338.23863 -338.23863 0.015989641 0.09478252 -0.08602976 0.039216165 -338.23863 0 1087300 -338.23863 -338.23863 0.040804807 0.095846694 0.010346625 0.016221101 -338.23863 0 1087400 -338.23863 -338.23863 -0.063033929 -0.0097058861 -0.1172805 -0.062115399 -338.23863 0 1087500 -338.23863 -338.23863 -0.00044800142 0.0025524824 -0.007426411 0.0035299243 -338.23863 0 1087600 -338.23863 -338.23863 -0.00012764563 -9.3628196e-05 5.0619418e-05 -0.00033992812 -338.23863 0 1087700 -338.23863 -338.23863 -4.8963934e-06 5.4872435e-07 -7.9579717e-06 -7.2799328e-06 -338.23863 0 1087800 -338.23863 -338.23863 -1.2503088e-08 -7.3662163e-08 -1.1976766e-07 1.5592056e-07 -338.23863 0 1087825 -338.23863 -338.23863 6.3321044e-07 1.1021095e-06 -7.9629388e-08 8.7715119e-07 -338.23863 0 Loop time of 41.6983 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.232169596 -338.238630399 -338.238630399 Force two-norm initial, final = 1.30132 1.6942e-09 Force max component initial, final = 1.19374 1.3108e-09 Final line search alpha, max atom move = 1 1.3108e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.795 | 37.795 | 37.795 | 0.0 | 90.64 Neigh | 1.0677 | 1.0677 | 1.0677 | 0.0 | 2.56 Comm | 0.86447 | 0.86447 | 0.86447 | 0.0 | 2.07 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.002811 | 0.002811 | 0.002811 | 0.0 | 0.01 Other | | 1.968 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087825 -338.09674 -338.09674 181.84269 -310.8632 -107.62874 964.02 -338.09674 0 1087900 -338.10238 -338.10238 10.415922 42.807173 16.885901 -28.445307 -338.10238 0 1088000 -338.10251 -338.10251 0.48761219 2.1897852 -1.7730478 1.0460992 -338.10251 0 1088100 -338.10252 -338.10252 -0.2977306 -1.4035933 0.59354415 -0.083142675 -338.10252 0 1088200 -338.10252 -338.10252 -0.03381836 -0.54943263 0.39303563 0.054941916 -338.10252 0 1088300 -338.10252 -338.10252 0.019920555 0.16148055 0.011697666 -0.11341655 -338.10252 0 1088400 -338.10252 -338.10252 -0.0064420163 -0.0069181607 0.012126822 -0.02453471 -338.10252 0 1088500 -338.10252 -338.10252 -0.0056204687 0.00045255335 -0.0067175012 -0.010596458 -338.10252 0 1088600 -338.10252 -338.10252 -0.00017787573 -0.00016865837 -0.00018168123 -0.0001832876 -338.10252 0 1088700 -338.10252 -338.10252 4.6854924e-08 1.3352701e-07 2.2620492e-08 -1.558273e-08 -338.10252 0 1088747 -338.10252 -338.10252 -3.2663743e-09 1.4151524e-09 -4.2726646e-10 -1.0787009e-08 -338.10252 0 Loop time of 34.7579 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.096736189 -338.102519 -338.102519 Force two-norm initial, final = 1.25415 1.63403e-11 Force max component initial, final = 1.14627 1.28238e-11 Final line search alpha, max atom move = 1 1.28238e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.41 | 31.41 | 31.41 | 0.0 | 90.37 Neigh | 1.2981 | 1.2981 | 1.2981 | 0.0 | 3.73 Comm | 0.68243 | 0.68243 | 0.68243 | 0.0 | 1.96 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.07 Other | | 1.344 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088747 -338.10881 -338.10881 -7.7035025 1.1696015 19.021069 -43.301178 -338.10881 0 1088800 -338.10882 -338.10882 -0.40326915 0.36589843 -1.7166317 0.14092584 -338.10882 0 1088900 -338.10882 -338.10882 -0.06104489 1.0842217 0.20793593 -1.4752923 -338.10882 0 1089000 -338.10882 -338.10882 -0.077680883 0.010393657 -0.093891733 -0.14954457 -338.10882 0 1089100 -338.10882 -338.10882 -0.0011344565 0.060938021 -0.27563543 0.21129404 -338.10882 0 1089200 -338.10882 -338.10882 0.048586365 0.029010003 0.056607573 0.060141519 -338.10882 0 1089300 -338.10882 -338.10882 0.0049433436 0.0091401638 0.0096495402 -0.0039596731 -338.10882 0 1089400 -338.10882 -338.10882 0.00034066619 0.0013071877 0.00067416088 -0.00095934997 -338.10882 0 1089500 -338.10882 -338.10882 -5.3695668e-06 -0.00011791765 0.00011097522 -9.1662668e-06 -338.10882 0 1089584 -338.10882 -338.10882 5.7393288e-08 1.4953098e-08 2.3679691e-08 1.3354707e-07 -338.10882 0 Loop time of 30.5607 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.108808663 -338.108820723 -338.108820723 Force two-norm initial, final = 0.0581054 2.83554e-10 Force max component initial, final = 0.0515027 1.58843e-10 Final line search alpha, max atom move = 1 1.58843e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.732 | 28.732 | 28.732 | 0.0 | 94.02 Neigh | 0.079931 | 0.079931 | 0.079931 | 0.0 | 0.26 Comm | 0.51256 | 0.51256 | 0.51256 | 0.0 | 1.68 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.022593 | 0.022593 | 0.022593 | 0.0 | 0.07 Other | | 1.213 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089584 -337.9806 -337.9806 164.9702 -306.75978 -80.568036 882.23842 -337.9806 0 1089600 -337.9847 -337.9847 -48.029673 -45.474608 -36.987448 -61.626962 -337.9847 0 1089700 -337.98532 -337.98532 13.592546 18.305066 21.160755 1.3118162 -337.98532 0 1089800 -337.98536 -337.98536 2.0194084 3.8461987 4.1700054 -1.957979 -337.98536 0 1089900 -337.98536 -337.98536 0.17267041 2.5372822 0.25946127 -2.2787322 -337.98536 0 1090000 -337.98536 -337.98536 -0.25515898 -0.16542805 -0.15199198 -0.44805692 -337.98536 0 1090100 -337.98536 -337.98536 -0.05895878 0.0015926222 -0.32213904 0.14367008 -337.98536 0 1090200 -337.98536 -337.98536 0.10673996 0.098655636 0.22175063 -0.0001863892 -337.98536 0 1090300 -337.98536 -337.98536 0.028367697 0.0028722076 0.064361453 0.01786943 -337.98536 0 1090400 -337.98536 -337.98536 0.0021165882 0.0080985377 -0.0074879052 0.0057391321 -337.98536 0 1090500 -337.98536 -337.98536 -7.4837684e-06 0.00051536242 -0.00031076137 -0.00022705236 -337.98536 0 1090600 -337.98536 -337.98536 -4.1777827e-07 2.6523984e-07 -2.7010396e-06 1.1824649e-06 -337.98536 0 1090700 -337.98536 -337.98536 -9.5498985e-08 -1.1919663e-07 -1.8002424e-07 1.2723917e-08 -337.98536 0 1090751 -337.98536 -337.98536 3.6970726e-08 8.0002757e-09 6.819458e-08 3.4717321e-08 -337.98536 0 Loop time of 44.5089 on 1 procs for 1167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.980602269 -337.985358979 -337.985358979 Force two-norm initial, final = 1.1536 9.69443e-11 Force max component initial, final = 1.04933 8.11279e-11 Final line search alpha, max atom move = 1 8.11279e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.924 | 39.924 | 39.924 | 0.0 | 89.70 Neigh | 2.0035 | 2.0035 | 2.0035 | 0.0 | 4.50 Comm | 0.72302 | 0.72302 | 0.72302 | 0.0 | 1.62 Output | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.00 Modify | 0.023426 | 0.023426 | 0.023426 | 0.0 | 0.05 Other | | 1.835 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090751 -337.87376 -337.87376 145.77245 -282.22203 -59.476441 779.01582 -337.87376 0 1090800 -337.87725 -337.87725 -19.633606 -50.717098 -80.683921 72.500201 -337.87725 0 1090900 -337.8774 -337.8774 -1.7469205 -1.319974 1.1061843 -5.0269719 -337.8774 0 1091000 -337.8774 -337.8774 -1.2461258 -0.94124726 -2.9814094 0.18427921 -337.8774 0 1091100 -337.8774 -337.8774 0.0064257931 0.020652749 -0.25493357 0.2535582 -337.8774 0 1091200 -337.87741 -337.87741 0.062304168 0.082081767 0.15521863 -0.050387895 -337.87741 0 1091300 -337.87741 -337.87741 0.025647084 0.041126188 0.0091916978 0.026623367 -337.87741 0 1091400 -337.87741 -337.87741 0.0022176789 -0.0058071556 0.014500306 -0.002040114 -337.87741 0 1091426 -337.87741 -337.87741 -0.00029093247 -0.0011857967 -0.00083909934 0.0011520986 -337.87741 0 Loop time of 25.6476 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.873764057 -337.877405019 -337.877405019 Force two-norm initial, final = 1.02159 2.88257e-06 Force max component initial, final = 0.926815 1.41141e-06 Final line search alpha, max atom move = 1 1.41141e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.179 | 23.179 | 23.179 | 0.0 | 90.37 Neigh | 0.82921 | 0.82921 | 0.82921 | 0.0 | 3.23 Comm | 0.42496 | 0.42496 | 0.42496 | 0.0 | 1.66 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 1.213 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1091426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091426 -337.78488 -337.78488 121.52603 -244.57591 -43.435126 652.58912 -337.78488 0 1091500 -337.78736 -337.78736 6.1184816 17.805408 14.411047 -13.86101 -337.78736 0 1091600 -337.78741 -337.78741 -1.2948257 -3.1889591 0.84530027 -1.5408183 -337.78741 0 1091700 -337.78741 -337.78741 1.6172107 2.053022 0.81811875 1.9804913 -337.78741 0 1091800 -337.78741 -337.78741 -0.83751157 -0.68476076 -0.61621959 -1.2115543 -337.78741 0 1091900 -337.78741 -337.78741 -0.095177235 -0.1219231 0.045876484 -0.20948509 -337.78741 0 1092000 -337.78741 -337.78741 -0.0024723747 0.0027366568 -0.00847208 -0.0016817011 -337.78741 0 1092100 -337.78741 -337.78741 -0.00057711837 0.00073992335 -0.00039600895 -0.0020752695 -337.78741 0 1092193 -337.78741 -337.78741 1.7354898e-05 6.1894932e-05 -3.0524197e-05 2.069396e-05 -337.78741 0 Loop time of 28.8512 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.784879315 -337.787408974 -337.787408974 Force two-norm initial, final = 0.85842 8.64624e-08 Force max component initial, final = 0.776599 7.36845e-08 Final line search alpha, max atom move = 1 7.36845e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 90.93 Neigh | 0.9092 | 0.9092 | 0.9092 | 0.0 | 3.15 Comm | 0.45843 | 0.45843 | 0.45843 | 0.0 | 1.59 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.06 Other | | 1.231 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 1092193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092193 -337.71558 -337.71558 95.08065 -195.56635 -30.554907 511.36321 -337.71558 0 1092200 -337.71665 -337.71665 -70.961136 -209.63566 -35.258848 32.011098 -337.71665 0 1092300 -337.71711 -337.71711 6.8447637 6.7751849 3.2986338 10.460473 -337.71711 0 1092400 -337.71712 -337.71712 -0.59852603 -0.51294344 -3.4749409 2.1923063 -337.71712 0 1092500 -337.71712 -337.71712 2.215625 1.1100303 2.0994031 3.4374417 -337.71712 0 1092600 -337.71712 -337.71712 -0.16608578 -0.22659327 -0.34781465 0.076150571 -337.71712 0 1092700 -337.71712 -337.71712 0.050956588 0.0029875748 -0.12849734 0.27837953 -337.71712 0 1092800 -337.71712 -337.71712 0.17007134 0.08670436 0.16913088 0.25437879 -337.71712 0 1092900 -337.71712 -337.71712 0.0048558522 0.0065486784 -9.2458914e-05 0.0081113373 -337.71712 0 1093000 -337.71712 -337.71712 -0.0081177773 -0.0048408112 -0.010838946 -0.0086735747 -337.71712 0 1093100 -337.71712 -337.71712 0.00082981162 -2.61268e-05 0.001851602 0.00066395967 -337.71712 0 1093200 -337.71712 -337.71712 -0.00013601534 -0.00041903792 -0.00015054142 0.00016153332 -337.71712 0 1093300 -337.71712 -337.71712 2.3211797e-08 0.00017767526 5.2709954e-05 -0.00023031558 -337.71712 0 1093400 -337.71712 -337.71712 5.6822633e-09 1.7797762e-09 -9.8402982e-09 2.5107312e-08 -337.71712 0 1093473 -337.71712 -337.71712 9.2029459e-10 6.1022659e-10 -1.4713576e-10 2.2977929e-09 -337.71712 0 Loop time of 47.259 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.715575697 -337.717120439 -337.717120439 Force two-norm initial, final = 0.673939 5.6453e-12 Force max component initial, final = 0.608668 2.73482e-12 Final line search alpha, max atom move = 1 2.73482e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.695 | 43.695 | 43.695 | 0.0 | 92.46 Neigh | 0.73075 | 0.73075 | 0.73075 | 0.0 | 1.55 Comm | 0.77714 | 0.77714 | 0.77714 | 0.0 | 1.64 Output | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.00 Modify | 0.044114 | 0.044114 | 0.044114 | 0.0 | 0.09 Other | | 2.011 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 1093473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093473 -337.66695 -337.66695 66.518197 -140.04131 -19.630304 359.22621 -337.66695 0 1093500 -337.66765 -337.66765 -6.8999063 6.2364844 -14.604242 -12.331962 -337.66765 0 1093600 -337.66771 -337.66771 -4.4047805 -1.7449596 0.52796539 -11.997347 -337.66771 0 1093700 -337.66771 -337.66771 -0.10795748 -0.47942322 -0.23820927 0.39376005 -337.66771 0 1093800 -337.66771 -337.66771 0.063238011 0.48844399 -0.44999429 0.15126434 -337.66771 0 1093900 -337.66771 -337.66771 -0.054805033 -0.056746236 -0.060663551 -0.047005311 -337.66771 0 1094000 -337.66771 -337.66771 -0.014239895 -0.049617027 -0.021180298 0.028077639 -337.66771 0 1094100 -337.66771 -337.66771 0.0055792389 0.016965322 0.025851254 -0.02607886 -337.66771 0 1094200 -337.66771 -337.66771 0.012372316 0.011255989 0.025306884 0.00055407463 -337.66771 0 1094300 -337.66771 -337.66771 0.00023382914 -0.00019438278 -0.00056922972 0.0014650999 -337.66771 0 1094352 -337.66771 -337.66771 0.00023844912 -1.4030473e-05 -0.00011663365 0.00084601148 -337.66771 0 Loop time of 32.9361 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.666945335 -337.667711912 -337.667711912 Force two-norm initial, final = 0.474499 1.02446e-06 Force max component initial, final = 0.427655 1.00712e-06 Final line search alpha, max atom move = 1 1.00712e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.95 | 29.95 | 29.95 | 0.0 | 90.93 Neigh | 0.99022 | 0.99022 | 0.99022 | 0.0 | 3.01 Comm | 0.71448 | 0.71448 | 0.71448 | 0.0 | 2.17 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.01 Other | | 1.279 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 1094352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094352 -337.6397 -337.6397 37.47746 -80.969461 -8.3692417 201.77108 -337.6397 0 1094400 -337.63994 -337.63994 6.543871 9.2649425 6.47681 3.8898606 -337.63994 0 1094500 -337.63995 -337.63995 -0.50325608 -0.07930364 -1.2761356 -0.15432898 -337.63995 0 1094600 -337.63995 -337.63995 0.14923871 0.26508393 0.1907757 -0.0081435037 -337.63995 0 1094700 -337.63995 -337.63995 -0.036671553 -0.10078182 0.031073261 -0.0403061 -337.63995 0 1094800 -337.63995 -337.63995 -0.11095466 -0.11173956 -0.12594127 -0.095183152 -337.63995 0 1094900 -337.63995 -337.63995 -0.067940244 -0.077878534 -0.077619372 -0.048322826 -337.63995 0 1095000 -337.63995 -337.63995 -0.024294021 -0.02038029 -0.026212048 -0.026289724 -337.63995 0 1095100 -337.63995 -337.63995 0.0071104994 0.0034499736 0.014193162 0.0036883626 -337.63995 0 1095200 -337.63995 -337.63995 0.0017724052 0.00098245307 -0.016770175 0.021104937 -337.63995 0 1095300 -337.63995 -337.63995 -0.0014116048 -0.010327751 0.00018009626 0.0059128401 -337.63995 0 1095400 -337.63995 -337.63995 -0.00026272901 -0.0072788271 0.0036811406 0.0028094995 -337.63995 0 1095500 -337.63995 -337.63995 2.5992093e-06 -9.1413048e-05 -0.00011120511 0.00021041578 -337.63995 0 1095600 -337.63995 -337.63995 -6.3004132e-09 1.8008438e-09 -2.7314251e-08 6.6121672e-09 -337.63995 0 1095679 -337.63995 -337.63995 1.2504817e-08 -2.7152853e-09 4.3548005e-08 -3.3182698e-09 -337.63995 0 Loop time of 48.6242 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.639703721 -337.639953364 -337.639953364 Force two-norm initial, final = 0.267593 5.53603e-11 Force max component initial, final = 0.240236 5.18523e-11 Final line search alpha, max atom move = 1 5.18523e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.312 | 45.312 | 45.312 | 0.0 | 93.19 Neigh | 0.30969 | 0.30969 | 0.30969 | 0.0 | 0.64 Comm | 0.94406 | 0.94406 | 0.94406 | 0.0 | 1.94 Output | 0.021035 | 0.021035 | 0.021035 | 0.0 | 0.04 Modify | 0.0034575 | 0.0034575 | 0.0034575 | 0.0 | 0.01 Other | | 2.034 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095679 -337.6342 -337.6342 7.4852188 -17.747781 -0.78167591 40.985113 -337.6342 0 1095700 -337.63421 -337.63421 -3.7679366 -9.7389964 0.56496325 -2.1297765 -337.63421 0 1095800 -337.63422 -337.63422 1.5095752 3.2108099 2.2511053 -0.93318952 -337.63422 0 1095900 -337.63422 -337.63422 -0.59699974 -0.56164834 -0.3623793 -0.8669716 -337.63422 0 1096000 -337.63422 -337.63422 -0.062264549 -0.10117327 -0.12060023 0.034979852 -337.63422 0 1096100 -337.63422 -337.63422 -0.0074919743 -0.012779845 -0.011015939 0.0013198619 -337.63422 0 1096200 -337.63422 -337.63422 0.0011842777 0.0012922138 0.0012505508 0.0010100684 -337.63422 0 1096229 -337.63422 -337.63422 0.00027471312 -0.0017870063 -0.0022308022 0.0048419478 -337.63422 0 Loop time of 20.1505 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.634195791 -337.63421752 -337.63421752 Force two-norm initial, final = 0.0567494 6.79408e-06 Force max component initial, final = 0.0488018 5.76538e-06 Final line search alpha, max atom move = 1 5.76538e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.733 | 18.733 | 18.733 | 0.0 | 92.96 Neigh | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.80 Comm | 0.41216 | 0.41216 | 0.41216 | 0.0 | 2.05 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.042162 | 0.042162 | 0.042162 | 0.0 | 0.21 Other | | 0.8012 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096229 -337.65052 -337.65052 -20.750444 45.977167 8.1071167 -116.33562 -337.65052 0 1096300 -337.65061 -337.65061 1.7909808 0.2147773 0.57753188 4.5806331 -337.65061 0 1096400 -337.65061 -337.65061 -0.38299134 0.92072432 -1.4694285 -0.60026981 -337.65061 0 1096500 -337.65061 -337.65061 -0.36514696 -0.23103682 -0.73290226 -0.13150179 -337.65061 0 1096600 -337.65061 -337.65061 0.23456935 0.32778464 0.30407102 0.071852377 -337.65061 0 1096700 -337.65061 -337.65061 0.0089412667 -0.0070995853 0.0036136493 0.030309736 -337.65061 0 1096800 -337.65061 -337.65061 0.029974363 0.032282049 0.032609362 0.025031679 -337.65061 0 1096900 -337.65061 -337.65061 -0.02007051 -0.0032625794 -0.0085658916 -0.04838306 -337.65061 0 1097000 -337.65061 -337.65061 -0.0070771871 -0.00045277184 -0.010263137 -0.010515652 -337.65061 0 1097100 -337.65061 -337.65061 -0.0021232241 0.0025225656 -0.00095529676 -0.007936941 -337.65061 0 1097200 -337.65061 -337.65061 0.0010818047 0.00086400771 0.0020835835 0.00029782295 -337.65061 0 1097300 -337.65061 -337.65061 -1.4931534e-05 0.00010543038 -0.000208917 5.8692018e-05 -337.65061 0 1097389 -337.65061 -337.65061 -8.0937933e-07 -1.2038466e-06 -5.4716364e-07 -6.7712779e-07 -337.65061 0 Loop time of 42.5586 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.650515653 -337.650608711 -337.650608711 Force two-norm initial, final = 0.1547 1.77918e-09 Force max component initial, final = 0.138525 1.43337e-09 Final line search alpha, max atom move = 1 1.43337e-09 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.34 | 39.34 | 39.34 | 0.0 | 92.44 Neigh | 0.33532 | 0.33532 | 0.33532 | 0.0 | 0.79 Comm | 0.82301 | 0.82301 | 0.82301 | 0.0 | 1.93 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.00 Modify | 0.0031006 | 0.0031006 | 0.0031006 | 0.0 | 0.01 Other | | 2.057 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097389 -337.68843 -337.68843 -50.687538 105.35315 15.042816 -272.45858 -337.68843 0 1097400 -337.68878 -337.68878 25.834424 -15.645582 59.013821 34.135034 -337.68878 0 1097500 -337.68888 -337.68888 -4.552962 -2.7834537 -2.0020539 -8.8733785 -337.68888 0 1097600 -337.68889 -337.68889 1.264276 1.3446024 1.9374331 0.51079261 -337.68889 0 1097700 -337.68889 -337.68889 -0.91743472 -0.29490238 -0.43564891 -2.0217529 -337.68889 0 1097800 -337.68889 -337.68889 -0.0053028636 0.030893192 -0.025438802 -0.02136298 -337.68889 0 1097900 -337.68889 -337.68889 -0.026808826 -0.074851329 -0.018746753 0.013171604 -337.68889 0 1098000 -337.68889 -337.68889 -0.003316738 0.001699522 -0.012069299 0.00041956286 -337.68889 0 1098100 -337.68889 -337.68889 -4.0897405e-05 -0.00017431818 7.3733791e-05 -2.2107831e-05 -337.68889 0 1098200 -337.68889 -337.68889 -9.0840973e-07 -2.0575081e-07 -2.0995396e-06 -4.1993875e-07 -337.68889 0 1098279 -337.68889 -337.68889 -2.5249928e-09 1.4770995e-09 -1.1241288e-09 -7.9279492e-09 -337.68889 0 Loop time of 33.2216 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.688433528 -337.688889667 -337.688889667 Force two-norm initial, final = 0.359581 2.82516e-11 Force max component initial, final = 0.324414 9.44008e-12 Final line search alpha, max atom move = 1 9.44008e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.555 | 30.555 | 30.555 | 0.0 | 91.97 Neigh | 0.66141 | 0.66141 | 0.66141 | 0.0 | 1.99 Comm | 0.43169 | 0.43169 | 0.43169 | 0.0 | 1.30 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.07 Other | | 1.551 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 Neighbor list builds = 66 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 : 1098279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098279 -337.74742 -337.74742 -76.624231 162.92776 25.800134 -418.60059 -337.74742 0 1098300 -337.74831 -337.74831 24.60791 54.688156 17.309465 1.8261085 -337.74831 0 1098400 -337.7485 -337.7485 5.7823333 1.414843 13.602801 2.3293562 -337.7485 0 1098500 -337.7485 -337.7485 0.014219085 -0.29311484 -0.48152397 0.81729607 -337.7485 0 1098600 -337.7485 -337.7485 0.63262266 1.0156266 0.14362028 0.73862107 -337.7485 0 1098700 -337.7485 -337.7485 -0.033998038 0.21127266 -0.19624128 -0.11702549 -337.7485 0 1098800 -337.7485 -337.7485 -0.041838319 0.0028674963 -0.0746524 -0.053730054 -337.7485 0 1098900 -337.7485 -337.7485 -0.00075746669 -0.03563134 -0.017160705 0.050519645 -337.7485 0 1099000 -337.7485 -337.7485 -0.00023453558 0.0012609381 0.0018227109 -0.0037872557 -337.7485 0 1099100 -337.7485 -337.7485 1.1648065e-06 -1.1288148e-06 4.7372923e-06 -1.1405783e-07 -337.7485 0 1099179 -337.7485 -337.7485 -1.980318e-08 -1.4654524e-08 -2.0143085e-08 -2.4611932e-08 -337.7485 0 Loop time of 33.4584 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 = -337.747416175 -337.748498523 -337.748498523 Force two-norm initial, final = 0.552953 4.38833e-11 Force max component initial, final = 0.498375 2.93042e-11 Final line search alpha, max atom move = 1 2.93042e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.666 | 30.666 | 30.666 | 0.0 | 91.65 Neigh | 0.82407 | 0.82407 | 0.82407 | 0.0 | 2.46 Comm | 0.60424 | 0.60424 | 0.60424 | 0.0 | 1.81 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 1.362 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099179 -337.82657 -337.82657 -103.02687 211.25188 36.027038 -556.35954 -337.82657 0 1099200 -337.82817 -337.82817 -6.9098766 54.348088 1.851805 -76.929523 -337.82817 0 1099300 -337.82849 -337.82849 -2.418218 -2.7483309 -4.9419491 0.43562611 -337.82849 0 1099400 -337.8285 -337.8285 -0.94537711 -1.0133868 -1.3223363 -0.50040817 -337.8285 0 1099500 -337.8285 -337.8285 0.35243307 0.77475504 -0.058750465 0.34129463 -337.8285 0 1099600 -337.8285 -337.8285 -0.062852539 -0.13648929 0.088536941 -0.14060527 -337.8285 0 1099700 -337.8285 -337.8285 -0.023344924 0.0021751308 0.072668779 -0.14487868 -337.8285 0 1099800 -337.8285 -337.8285 0.006349008 0.0060802733 0.0071028499 0.0058639007 -337.8285 0 1099900 -337.8285 -337.8285 -5.7540062e-05 0.00041664977 -0.00025841432 -0.00033085563 -337.8285 0 1100000 -337.8285 -337.8285 -6.8101471e-07 -2.7619912e-06 9.0400855e-07 -1.8506142e-07 -337.8285 0 1100009 -337.8285 -337.8285 6.7486431e-08 3.5214443e-07 -2.7709582e-07 1.2741068e-07 -337.8285 0 Loop time of 30.9231 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.826570449 -337.828501776 -337.828501776 Force two-norm initial, final = 0.732733 6.04105e-10 Force max component initial, final = 0.662291 4.19052e-10 Final line search alpha, max atom move = 1 4.19052e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.432 | 28.432 | 28.432 | 0.0 | 91.94 Neigh | 0.70521 | 0.70521 | 0.70521 | 0.0 | 2.28 Comm | 0.44915 | 0.44915 | 0.44915 | 0.0 | 1.45 Output | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.07 Modify | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.07 Other | | 1.293 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100009 -337.92454 -337.92454 -125.12909 252.73049 49.396792 -677.51456 -337.92454 0 1100100 -337.92741 -337.92741 5.6879053 0.30378272 11.048754 5.7111796 -337.92741 0 1100200 -337.92747 -337.92747 0.28471904 2.8791592 -2.2734254 0.24842334 -337.92747 0 1100300 -337.92747 -337.92747 -1.388512 -0.071816136 -2.8199393 -1.2737805 -337.92747 0 1100400 -337.92747 -337.92747 0.035067014 -0.02903623 0.026893623 0.10734365 -337.92747 0 1100500 -337.92747 -337.92747 -0.18025084 -0.24747076 -0.18496633 -0.10831542 -337.92747 0 1100600 -337.92747 -337.92747 0.015956798 0.023878926 0.072724784 -0.048733316 -337.92747 0 1100700 -337.92747 -337.92747 0.060677639 0.0068286171 0.014417637 0.16078666 -337.92747 0 1100725 -337.92747 -337.92747 0.04321863 0.045771619 0.011232728 0.072651542 -337.92747 0 Loop time of 27.3266 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.924539945 -337.927468829 -337.927468829 Force two-norm initial, final = 0.891043 0.000121454 Force max component initial, final = 0.806358 8.64779e-05 Final line search alpha, max atom move = 1 8.64779e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.706 | 24.706 | 24.706 | 0.0 | 90.41 Neigh | 1.1422 | 1.1422 | 1.1422 | 0.0 | 4.18 Comm | 0.48791 | 0.48791 | 0.48791 | 0.0 | 1.79 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 0.9879 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 1100725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100725 -338.03935 -338.03935 -146.51846 278.01104 66.247202 -783.81362 -338.03935 0 1100800 -338.04324 -338.04324 -34.40809 -32.982935 -53.941381 -16.299956 -338.04324 0 1100900 -338.04334 -338.04334 -2.7278593 -0.53898157 -3.2024755 -4.4421208 -338.04334 0 1101000 -338.04335 -338.04335 -0.11796761 0.78381258 -0.70031504 -0.43740038 -338.04335 0 1101100 -338.04335 -338.04335 -1.131096 -1.3790157 0.59629047 -2.6105627 -338.04335 0 1101200 -338.04335 -338.04335 -0.043556684 0.023923918 0.050264734 -0.2048587 -338.04335 0 1101300 -338.04335 -338.04335 0.036276407 0.046816442 0.042002267 0.020010512 -338.04335 0 1101332 -338.04335 -338.04335 -0.0060486518 0.0024153879 0.0046651623 -0.025226505 -338.04335 0 Loop time of 23.3862 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.039350514 -338.043347127 -338.043347127 Force two-norm initial, final = 1.02593 3.11857e-05 Force max component initial, final = 0.932654 3.00213e-05 Final line search alpha, max atom move = 1 3.00213e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.841 | 20.841 | 20.841 | 0.0 | 89.12 Neigh | 1.1145 | 1.1145 | 1.1145 | 0.0 | 4.77 Comm | 0.58196 | 0.58196 | 0.58196 | 0.0 | 2.49 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.08 Other | | 0.8305 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1101332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101332 -338.16826 -338.16826 -161.47539 292.37787 85.330177 -862.1342 -338.16826 0 1101400 -338.17298 -338.17298 -34.329461 -30.908422 -61.455393 -10.624566 -338.17298 0 1101500 -338.17323 -338.17323 7.0310062 3.4241368 22.624112 -4.9552299 -338.17323 0 1101600 -338.17324 -338.17324 -2.1105853 -3.8475732 -1.0486729 -1.4355098 -338.17324 0 1101700 -338.17324 -338.17324 -0.55451711 -1.4067088 2.6355384 -2.8923809 -338.17324 0 1101800 -338.17324 -338.17324 0.95120946 1.9532012 0.18859724 0.71182993 -338.17324 0 1101900 -338.17324 -338.17324 -0.24728073 -0.090412545 -0.38357152 -0.26785812 -338.17324 0 1102000 -338.17324 -338.17324 0.21312388 0.23103363 0.14790431 0.26043371 -338.17324 0 1102100 -338.17324 -338.17324 -0.18783231 -0.28363822 -0.24264929 -0.037209423 -338.17324 0 1102200 -338.17324 -338.17324 -0.0052541086 -0.0020593992 -0.0020348318 -0.011668095 -338.17324 0 1102300 -338.17324 -338.17324 0.0091078004 0.018476011 0.014002392 -0.0051550013 -338.17324 0 1102400 -338.17324 -338.17324 8.7244548e-05 8.7481978e-05 9.4420522e-05 7.9831143e-05 -338.17324 0 1102500 -338.17324 -338.17324 3.6331342e-07 -9.700984e-08 8.8263181e-07 3.0431829e-07 -338.17324 0 1102600 -338.17324 -338.17324 -1.4948301e-08 -3.3430002e-09 -2.6717128e-09 -3.8830189e-08 -338.17324 0 1102604 -338.17324 -338.17324 7.3628583e-08 7.5704187e-08 1.2199296e-07 2.3188606e-08 -338.17324 0 Loop time of 48.0603 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.168262967 -338.173242694 -338.173242694 Force two-norm initial, final = 1.12507 1.76736e-10 Force max component initial, final = 1.02557 1.45086e-10 Final line search alpha, max atom move = 1 1.45086e-10 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.38 | 43.38 | 43.38 | 0.0 | 90.26 Neigh | 1.5163 | 1.5163 | 1.5163 | 0.0 | 3.15 Comm | 0.98881 | 0.98881 | 0.98881 | 0.0 | 2.06 Output | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.04 Modify | 0.044197 | 0.044197 | 0.044197 | 0.0 | 0.09 Other | | 2.11 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 133 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 : 1102604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102604 -338.30751 -338.30751 -175.65808 283.56854 108.68584 -919.22863 -338.30751 0 1102700 -338.31318 -338.31318 2.9740001 -10.464669 -24.355431 43.7421 -338.31318 0 1102800 -338.31329 -338.31329 -0.348395 -1.2842447 2.064989 -1.8259293 -338.31329 0 1102900 -338.31329 -338.31329 0.47450932 0.58768104 -0.059814767 0.89566169 -338.31329 0 1103000 -338.31329 -338.31329 -0.093896918 0.11271046 0.62388897 -1.0182902 -338.31329 0 1103100 -338.31329 -338.31329 -0.0032383802 -0.14499691 -0.039492873 0.17477464 -338.31329 0 1103200 -338.31329 -338.31329 0.12062981 0.10044671 0.0069483007 0.25449441 -338.31329 0 1103300 -338.31329 -338.31329 0.0097515701 0.062369302 0.1543003 -0.18741489 -338.31329 0 1103400 -338.31329 -338.31329 -0.023522497 -0.045811747 -0.00082541821 -0.023930327 -338.31329 0 1103500 -338.31329 -338.31329 -0.0097262921 -0.0077307487 -0.017172045 -0.0042760828 -338.31329 0 1103550 -338.31329 -338.31329 0.03143516 -0.0060829346 0.069806594 0.030581822 -338.31329 0 Loop time of 35.6856 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.30751403 -338.313292101 -338.313292101 Force two-norm initial, final = 1.19164 9.92181e-05 Force max component initial, final = 1.09317 8.2994e-05 Final line search alpha, max atom move = 1 8.2994e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.353 | 32.353 | 32.353 | 0.0 | 90.66 Neigh | 1.1819 | 1.1819 | 1.1819 | 0.0 | 3.31 Comm | 0.4629 | 0.4629 | 0.4629 | 0.0 | 1.30 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.685 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103550 -338.45225 -338.45225 -179.39127 256.14971 137.83162 -932.15513 -338.45225 0 1103600 -338.45812 -338.45812 20.477272 -13.249651 41.664138 33.017328 -338.45812 0 1103700 -338.45842 -338.45842 7.9766711 4.0143639 11.795676 8.119973 -338.45842 0 1103800 -338.45842 -338.45842 0.17117373 -0.26400354 -1.6962741 2.4737988 -338.45842 0 1103900 -338.45842 -338.45842 -1.4673309 -0.85747865 -1.3760332 -2.1684809 -338.45842 0 1104000 -338.45842 -338.45842 -0.20329044 -0.3992677 0.24129384 -0.45189748 -338.45842 0 1104100 -338.45843 -338.45843 -0.022811474 0.049370901 -0.12716703 0.009361708 -338.45843 0 1104200 -338.45843 -338.45843 -0.041794409 -0.11490806 0.018158088 -0.028633251 -338.45843 0 1104272 -338.45843 -338.45843 -0.0055796459 -0.0031406541 -0.030588165 0.016989882 -338.45843 0 Loop time of 27.4805 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.45225106 -338.458425054 -338.458425054 Force two-norm initial, final = 1.20322 4.42947e-05 Force max component initial, final = 1.10821 3.63544e-05 Final line search alpha, max atom move = 1 3.63544e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 90.06 Neigh | 1.0989 | 1.0989 | 1.0989 | 0.0 | 4.00 Comm | 0.682 | 0.682 | 0.682 | 0.0 | 2.48 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.038605 | 0.038605 | 0.038605 | 0.0 | 0.14 Other | | 0.912 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104272 -338.59637 -338.59637 -175.81091 209.79084 171.66971 -908.89327 -338.59637 0 1104300 -338.60184 -338.60184 49.684503 146.36192 -60.856481 63.548073 -338.60184 0 1104400 -338.60242 -338.60242 -3.4893923 1.9623595 -3.2261438 -9.2043924 -338.60242 0 1104500 -338.60242 -338.60242 -2.8383295 -4.7855996 -3.7667473 0.03735849 -338.60242 0 1104600 -338.60243 -338.60243 0.94778518 0.39059774 0.38528674 2.0674711 -338.60243 0 1104700 -338.60243 -338.60243 -2.1888453 -1.6606476 -2.1538999 -2.7519884 -338.60243 0 1104800 -338.60243 -338.60243 -0.29422982 -0.43749637 0.89804111 -1.3432342 -338.60243 0 1104900 -338.60243 -338.60243 -0.093838966 -0.10497413 0.014557553 -0.19110032 -338.60243 0 1105000 -338.60243 -338.60243 0.0043395352 0.0078929595 -0.004066562 0.0091922082 -338.60243 0 1105100 -338.60243 -338.60243 -0.014351924 -0.0071360765 -0.024505826 -0.01141387 -338.60243 0 1105200 -338.60243 -338.60243 -0.025190021 -0.047380464 -0.013198472 -0.014991128 -338.60243 0 1105300 -338.60243 -338.60243 0.0065636795 0.0034586603 0.0099620085 0.0062703699 -338.60243 0 1105325 -338.60243 -338.60243 -0.0024342308 -0.00094873489 0.0010617026 -0.00741566 -338.60243 0 Loop time of 39.5232 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.59636728 -338.602426958 -338.602426958 Force two-norm initial, final = 1.1696 1.24963e-05 Force max component initial, final = 1.08022 8.81581e-06 Final line search alpha, max atom move = 1 8.81581e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.978 | 35.978 | 35.978 | 0.0 | 91.03 Neigh | 0.82871 | 0.82871 | 0.82871 | 0.0 | 2.10 Comm | 0.84297 | 0.84297 | 0.84297 | 0.0 | 2.13 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.0027122 | 0.0027122 | 0.0027122 | 0.0 | 0.01 Other | | 1.87 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 1105325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105325 -338.73275 -338.73275 -164.28984 142.89976 209.24988 -845.01916 -338.73275 0 1105400 -338.73803 -338.73803 -0.44962162 -16.082815 -2.4584651 17.192415 -338.73803 0 1105500 -338.73814 -338.73814 0.063226376 3.0282091 0.22651368 -3.0650436 -338.73814 0 1105600 -338.73814 -338.73814 0.018659054 -0.079474839 0.31442088 -0.17896888 -338.73814 0 1105700 -338.73814 -338.73814 0.48410864 0.31032997 0.13275698 1.009239 -338.73814 0 1105800 -338.73814 -338.73814 -0.20104638 -0.12953566 -0.028704979 -0.44489851 -338.73814 0 1105900 -338.73814 -338.73814 -0.033556866 -0.081308058 -0.087314988 0.067952449 -338.73814 0 1105914 -338.73814 -338.73814 0.0057542625 0.057037422 0.01714412 -0.056918755 -338.73814 0 Loop time of 22.7493 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.732751709 -338.738144507 -338.738144507 Force two-norm initial, final = 1.08833 0.000123195 Force max component initial, final = 1.00402 6.774e-05 Final line search alpha, max atom move = 1 6.774e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20 | 20 | 20 | 0.0 | 87.91 Neigh | 1.1422 | 1.1422 | 1.1422 | 0.0 | 5.02 Comm | 0.55097 | 0.55097 | 0.55097 | 0.0 | 2.42 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 1.054 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105914 -338.85391 -338.85391 -144.14099 54.239014 250.50878 -737.17076 -338.85391 0 1106000 -338.85798 -338.85798 -19.795058 -5.9433711 -45.451032 -7.9907705 -338.85798 0 1106100 -338.85814 -338.85814 4.583163 4.2293424 6.2709422 3.2492044 -338.85814 0 1106200 -338.85814 -338.85814 -2.7532998 -5.5107735 -3.9250044 1.1758786 -338.85814 0 1106300 -338.85815 -338.85815 -0.13052132 0.085617758 0.16128084 -0.63846255 -338.85815 0 1106400 -338.85815 -338.85815 0.0058367372 0.032584605 0.0075415861 -0.022615979 -338.85815 0 1106500 -338.85815 -338.85815 0.0076519127 0.004379886 0.011873655 0.0067021967 -338.85815 0 1106600 -338.85815 -338.85815 0.00042096291 -0.00019180193 0.000687916 0.00076677466 -338.85815 0 1106700 -338.85815 -338.85815 -2.5804987e-07 -3.0612242e-07 -1.7765762e-07 -2.9036957e-07 -338.85815 0 1106717 -338.85815 -338.85815 -7.3657863e-08 5.6680701e-08 -6.69457e-08 -2.1070859e-07 -338.85815 0 Loop time of 30.5837 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.853905305 -338.858146328 -338.858146328 Force two-norm initial, final = 0.962484 2.73075e-10 Force max component initial, final = 0.87565 2.50355e-10 Final line search alpha, max atom move = 1 2.50355e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.454 | 27.454 | 27.454 | 0.0 | 89.77 Neigh | 0.95549 | 0.95549 | 0.95549 | 0.0 | 3.12 Comm | 0.80307 | 0.80307 | 0.80307 | 0.0 | 2.63 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.002085 | 0.002085 | 0.002085 | 0.0 | 0.01 Other | | 1.369 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1106717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106717 -338.95287 -338.95287 -117.0923 -46.441005 290.10065 -594.93654 -338.95287 0 1106800 -338.95561 -338.95561 -9.7885521 -28.816296 18.30047 -18.84983 -338.95561 0 1106900 -338.95571 -338.95571 -3.199872 -0.34713088 -9.4331425 0.18065727 -338.95571 0 1107000 -338.95571 -338.95571 -1.1177448 1.0376497 -2.5353705 -1.8555136 -338.95571 0 1107100 -338.95571 -338.95571 -2.0410673 -0.50936867 -3.0459034 -2.5679299 -338.95571 0 1107200 -338.95571 -338.95571 -0.10652186 -0.066940938 -0.17610006 -0.076524585 -338.95571 0 1107300 -338.95571 -338.95571 -0.28568393 -0.22643424 -0.37874978 -0.25186776 -338.95571 0 1107400 -338.95571 -338.95571 0.2000767 0.37436637 0.15317485 0.072688885 -338.95571 0 1107500 -338.95571 -338.95571 -0.015277837 0.0042333982 -0.013929803 -0.036137106 -338.95571 0 1107600 -338.95571 -338.95571 -0.0088702313 -0.017533008 -0.0083303055 -0.00074738049 -338.95571 0 1107700 -338.95571 -338.95571 -0.0089503426 -0.0025380189 -0.010041277 -0.014271732 -338.95571 0 1107800 -338.95571 -338.95571 -0.00028861871 -0.00036399905 -0.00034012703 -0.00016173004 -338.95571 0 1107900 -338.95571 -338.95571 -4.9540332e-07 2.7092162e-06 -3.4158497e-06 -7.795764e-07 -338.95571 0 1107945 -338.95571 -338.95571 -1.5327702e-08 -5.1871798e-09 -2.3554837e-08 -1.7241089e-08 -338.95571 0 Loop time of 46.5 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952869701 -338.955714907 -338.955714907 Force two-norm initial, final = 0.815673 8.69418e-11 Force max component initial, final = 0.706544 2.79624e-11 Final line search alpha, max atom move = 1 2.79624e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.164 | 42.164 | 42.164 | 0.0 | 90.68 Neigh | 1.5743 | 1.5743 | 1.5743 | 0.0 | 3.39 Comm | 0.78366 | 0.78366 | 0.78366 | 0.0 | 1.69 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.023647 | 0.023647 | 0.023647 | 0.0 | 0.05 Other | | 1.953 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 130 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 : 1107945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107945 -339.02443 -339.02443 -85.630789 -156.44862 325.86174 -426.30549 -339.02443 0 1108000 -339.02588 -339.02588 -18.598781 -39.375645 -8.5925495 -7.8281486 -339.02588 0 1108100 -339.02597 -339.02597 -5.8551987 9.9485774 -19.004409 -8.5097649 -339.02597 0 1108200 -339.02598 -339.02598 0.91122895 -0.26613665 2.4005286 0.59929492 -339.02598 0 1108300 -339.02598 -339.02598 0.95191245 1.0382597 0.66103742 1.1564402 -339.02598 0 1108400 -339.02598 -339.02598 0.10058882 -0.068364835 0.28356587 0.086565437 -339.02598 0 1108500 -339.02598 -339.02598 -0.087428861 -0.04431814 -0.14363254 -0.0743359 -339.02598 0 1108600 -339.02598 -339.02598 -0.0018918184 -0.026733474 -0.021195683 0.042253702 -339.02598 0 1108700 -339.02598 -339.02598 -0.0062241293 -0.02640678 -0.0062659226 0.014000315 -339.02598 0 1108800 -339.02598 -339.02598 -0.0092442472 -0.013035762 -0.018682093 0.0039851137 -339.02598 0 1108900 -339.02598 -339.02598 -0.010717686 -0.0082071416 -0.014980162 -0.0089657556 -339.02598 0 1109000 -339.02598 -339.02598 0.0029999269 0.027478934 -0.013779802 -0.0046993512 -339.02598 0 1109100 -339.02598 -339.02598 -1.6966384e-05 -4.4389335e-05 -3.8047468e-05 3.1537652e-05 -339.02598 0 1109155 -339.02598 -339.02598 -1.3738989e-07 -1.1388089e-07 -1.5311147e-07 -1.451773e-07 -339.02598 0 Loop time of 45.6319 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.024429879 -339.025978575 -339.025978575 Force two-norm initial, final = 0.681 4.64899e-10 Force max component initial, final = 0.506193 1.81725e-10 Final line search alpha, max atom move = 1 1.81725e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.223 | 41.223 | 41.223 | 0.0 | 90.34 Neigh | 1.4112 | 1.4112 | 1.4112 | 0.0 | 3.09 Comm | 1.0046 | 1.0046 | 1.0046 | 0.0 | 2.20 Output | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.00 Modify | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.04 Other | | 1.973 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109155 -339.06635 -339.06635 -49.872881 -257.2218 352.30979 -244.70663 -339.06635 0 1109200 -339.06695 -339.06695 2.9631313 5.3080243 2.0084297 1.57294 -339.06695 0 1109300 -339.06697 -339.06697 0.3068409 0.17677534 0.40930298 0.33444438 -339.06697 0 1109400 -339.06697 -339.06697 0.17561706 0.21250506 0.012823172 0.30152295 -339.06697 0 1109500 -339.06697 -339.06697 -0.054786057 0.0087451269 -0.10478851 -0.068314788 -339.06697 0 1109600 -339.06697 -339.06697 -0.082991601 -0.38825454 0.13132138 0.0079583614 -339.06697 0 1109700 -339.06697 -339.06697 0.078721137 0.015170498 0.11332468 0.10766823 -339.06697 0 1109800 -339.06697 -339.06697 -0.064677949 -0.088753403 0.012315371 -0.11759582 -339.06697 0 1109900 -339.06697 -339.06697 -0.056603646 0.01978551 -0.0052057324 -0.18439072 -339.06697 0 1109945 -339.06697 -339.06697 0.0041030838 -0.0026661214 -0.00076331009 0.015738683 -339.06697 0 Loop time of 29.3643 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.066350248 -339.066973741 -339.066973741 Force two-norm initial, final = 0.600683 2.41816e-05 Force max component initial, final = 0.418286 1.86879e-05 Final line search alpha, max atom move = 1 1.86879e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.844 | 26.844 | 26.844 | 0.0 | 91.42 Neigh | 0.5525 | 0.5525 | 0.5525 | 0.0 | 1.88 Comm | 0.58944 | 0.58944 | 0.58944 | 0.0 | 2.01 Output | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.07 Modify | 0.022354 | 0.022354 | 0.022354 | 0.0 | 0.08 Other | | 1.335 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109945 -339.07984 -339.07984 -13.998389 -336.47164 369.33685 -74.860376 -339.07984 0 1110000 -339.08005 -339.08005 1.6871653 1.5806229 1.6768987 1.8039742 -339.08005 0 1110100 -339.08006 -339.08006 -1.3280224 -0.1551038 -2.9477682 -0.88119518 -339.08006 0 1110200 -339.08006 -339.08006 0.34557041 -1.6179312 1.4415784 1.2130641 -339.08006 0 1110300 -339.08006 -339.08006 0.16461287 0.09689784 0.17359655 0.22334423 -339.08006 0 1110400 -339.08006 -339.08006 0.04315696 0.039773589 0.0118423 0.077854993 -339.08006 0 1110500 -339.08006 -339.08006 0.026053687 0.04642718 0.032361453 -0.00062757249 -339.08006 0 1110600 -339.08006 -339.08006 0.022488711 0.012601277 0.026733236 0.02813162 -339.08006 0 1110700 -339.08006 -339.08006 -1.6711867e-05 0.003383997 -0.0017592742 -0.0016748584 -339.08006 0 1110800 -339.08006 -339.08006 -5.020922e-07 -7.6794941e-07 1.0723013e-05 -1.146134e-05 -339.08006 0 1110900 -339.08006 -339.08006 -2.3718991e-08 8.5282265e-08 4.7612172e-08 -2.0405141e-07 -339.08006 0 1111000 -339.08006 -339.08006 -3.2293992e-09 8.1584959e-09 -3.142712e-08 1.3580427e-08 -339.08006 0 1111073 -339.08006 -339.08006 -1.9048563e-08 -2.1826806e-08 -2.3754055e-08 -1.1564829e-08 -339.08006 0 Loop time of 41.2752 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.079840302 -339.080057447 -339.080057447 Force two-norm initial, final = 0.600642 4.189e-11 Force max component initial, final = 0.438471 2.81892e-11 Final line search alpha, max atom move = 1 2.81892e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.409 | 38.409 | 38.409 | 0.0 | 93.06 Neigh | 0.33086 | 0.33086 | 0.33086 | 0.0 | 0.80 Comm | 0.84814 | 0.84814 | 0.84814 | 0.0 | 2.05 Output | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.00 Modify | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.01 Other | | 1.684 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76798 ave 76798 max 76798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76798 Ave neighs/atom = 662.052 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 : 1111073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111073 -339.0693 -339.0693 13.532043 -393.76859 368.59269 65.77203 -339.0693 0 1111100 -339.06951 -339.06951 -1.6475234 -20.288139 12.904219 2.4413506 -339.06951 0 1111200 -339.06952 -339.06952 -0.54546903 0.15794643 -0.65753503 -1.1368185 -339.06952 0 1111300 -339.06952 -339.06952 0.42123128 0.45533405 0.15001891 0.65834089 -339.06952 0 1111400 -339.06952 -339.06952 -0.070312165 -0.14506211 -0.42435283 0.35847844 -339.06952 0 1111500 -339.06952 -339.06952 0.026081584 0.019251972 0.11940684 -0.060414058 -339.06952 0 1111600 -339.06952 -339.06952 0.069375999 0.1158295 0.052938227 0.039360275 -339.06952 0 1111700 -339.06952 -339.06952 0.072914826 0.09836304 0.071547276 0.048834163 -339.06952 0 1111800 -339.06952 -339.06952 0.027763495 -0.029964667 0.040144265 0.073110887 -339.06952 0 1111900 -339.06952 -339.06952 -1.2472076e-05 0.00014082906 -0.0002224669 4.4221613e-05 -339.06952 0 1112000 -339.06952 -339.06952 -4.8216157e-06 -1.0855388e-05 -4.0824186e-06 4.7295924e-07 -339.06952 0 1112018 -339.06952 -339.06952 8.7982378e-07 -2.2895634e-07 6.9427091e-06 -4.0742815e-06 -339.06952 0 Loop time of 34.5477 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.069301139 -339.069518546 -339.069518546 Force two-norm initial, final = 0.645629 9.65194e-09 Force max component initial, final = 0.467474 8.23933e-09 Final line search alpha, max atom move = 1 8.23933e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.145 | 32.145 | 32.145 | 0.0 | 93.05 Neigh | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.48 Comm | 0.61904 | 0.61904 | 0.61904 | 0.0 | 1.79 Output | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.06 Modify | 0.022846 | 0.022846 | 0.022846 | 0.0 | 0.07 Other | | 1.575 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76794 ave 76794 max 76794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76794 Ave neighs/atom = 662.017 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 : 1112018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112018 -339.04115 -339.04115 33.006939 -421.11094 351.18802 168.94374 -339.04115 0 1112100 -339.04155 -339.04155 -0.49356913 5.7605721 -5.4205925 -1.820687 -339.04155 0 1112200 -339.04156 -339.04156 0.75071844 2.8000181 -0.29237704 -0.25548576 -339.04156 0 1112300 -339.04156 -339.04156 0.19968342 -0.18295718 1.2134518 -0.4314444 -339.04156 0 1112400 -339.04156 -339.04156 -0.35778215 -0.69004262 0.14688069 -0.53018451 -339.04156 0 1112500 -339.04156 -339.04156 -0.0023671933 -0.11119034 -0.038561374 0.14265013 -339.04156 0 1112600 -339.04156 -339.04156 0.0061146094 -0.0032509769 -0.012018562 0.033613368 -339.04156 0 1112700 -339.04156 -339.04156 0.00010251249 0.00040009277 0.00054162962 -0.00063418491 -339.04156 0 1112800 -339.04156 -339.04156 2.1812532e-08 1.0557061e-09 4.504426e-08 1.9337629e-08 -339.04156 0 1112900 -339.04156 -339.04156 -2.279157e-09 -5.351601e-09 -7.1777768e-10 -7.6809234e-10 -339.04156 0 1112911 -339.04156 -339.04156 -3.7454648e-09 -8.0767616e-09 4.9679563e-10 -3.6564286e-09 -339.04156 0 Loop time of 33.0204 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.041149815 -339.041562397 -339.041562397 Force two-norm initial, final = 0.684044 1.56304e-11 Force max component initial, final = 0.499943 9.59315e-12 Final line search alpha, max atom move = 1 9.59315e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 92.39 Neigh | 0.54017 | 0.54017 | 0.54017 | 0.0 | 1.64 Comm | 0.65486 | 0.65486 | 0.65486 | 0.0 | 1.98 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.038977 | 0.038977 | 0.038977 | 0.0 | 0.12 Other | | 1.279 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112911 -339.00258 -339.00258 46.568922 -415.38946 321.28448 233.81175 -339.00258 0 1113000 -339.00317 -339.00317 -2.7298513 -1.7252802 -4.821831 -1.6424426 -339.00317 0 1113100 -339.00317 -339.00317 0.24139996 -0.57072288 1.1443499 0.15057283 -339.00317 0 1113200 -339.00317 -339.00317 -1.3619674 -1.5925602 -1.9183799 -0.57496202 -339.00317 0 1113300 -339.00317 -339.00317 -0.49838904 -0.60301017 -0.33962631 -0.55253063 -339.00317 0 1113400 -339.00317 -339.00317 -0.0871879 -0.10465947 -0.089497302 -0.06740693 -339.00317 0 1113500 -339.00317 -339.00317 -0.012448535 -0.0024968522 -0.0056624981 -0.029186255 -339.00317 0 1113600 -339.00317 -339.00317 -0.00059113095 -0.0036802224 -0.0061602916 0.0080671211 -339.00317 0 1113700 -339.00317 -339.00317 0.0009939954 0.00097405769 0.0026166684 -0.0006087399 -339.00317 0 1113756 -339.00317 -339.00317 0.0047185199 0.0041871574 0.005624673 0.0043437294 -339.00317 0 Loop time of 31.1059 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.002581716 -339.003169698 -339.003169698 Force two-norm initial, final = 0.687765 1.00858e-05 Force max component initial, final = 0.493174 6.67629e-06 Final line search alpha, max atom move = 1 6.67629e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.762 | 28.762 | 28.762 | 0.0 | 92.46 Neigh | 0.46029 | 0.46029 | 0.46029 | 0.0 | 1.48 Comm | 0.58684 | 0.58684 | 0.58684 | 0.0 | 1.89 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.07 Other | | 1.274 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113756 -338.96047 -338.96047 52.168799 -382.80295 279.69509 259.61426 -338.96047 0 1113800 -338.96109 -338.96109 0.87882079 3.8179577 -7.2705824 6.0890871 -338.96109 0 1113900 -338.96111 -338.96111 -0.24636746 -1.4645394 1.5608144 -0.83537736 -338.96111 0 1114000 -338.96111 -338.96111 -0.25008329 -0.15734267 0.28927575 -0.88218297 -338.96111 0 1114100 -338.96111 -338.96111 -0.027654713 -0.087128418 0.082972705 -0.078808428 -338.96111 0 1114200 -338.96111 -338.96111 0.019152882 0.021249451 0.015709851 0.020499345 -338.96111 0 1114300 -338.96111 -338.96111 0.0054632301 0.010634497 0.0072021417 -0.0014469486 -338.96111 0 1114400 -338.96111 -338.96111 -0.0051540295 0.021631474 0.0046484728 -0.041742035 -338.96111 0 1114500 -338.96111 -338.96111 3.8183573e-05 0.00076165872 -0.00084535128 0.00019824328 -338.96111 0 1114516 -338.96111 -338.96111 0.00023371573 -0.00072855647 0.0010575169 0.00037218671 -338.96111 0 Loop time of 28.0416 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.960470621 -338.961109773 -338.961109773 Force two-norm initial, final = 0.648487 2.26914e-06 Force max component initial, final = 0.454514 1.25539e-06 Final line search alpha, max atom move = 1 1.25539e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.708 | 25.708 | 25.708 | 0.0 | 91.68 Neigh | 0.57272 | 0.57272 | 0.57272 | 0.0 | 2.04 Comm | 0.39507 | 0.39507 | 0.39507 | 0.0 | 1.41 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.06 Other | | 1.347 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114516 -338.92076 -338.92076 51.4456 -323.61686 229.28307 248.67059 -338.92076 0 1114600 -338.9213 -338.9213 -0.67631885 1.6704171 -1.7493133 -1.9500603 -338.9213 0 1114700 -338.92131 -338.92131 -0.71467298 -0.78817613 -0.00052002972 -1.3553228 -338.92131 0 1114800 -338.92131 -338.92131 -0.016963767 0.55644675 -0.76123416 0.1538961 -338.92131 0 1114900 -338.92131 -338.92131 0.2497309 -0.12316572 0.10992134 0.76243709 -338.92131 0 1115000 -338.92131 -338.92131 -0.053135586 -0.052633276 -0.073248064 -0.033525418 -338.92131 0 1115100 -338.92131 -338.92131 -0.0083951999 0.026700358 -0.028239781 -0.023646177 -338.92131 0 1115200 -338.92131 -338.92131 0.015504833 0.0099660022 0.021866566 0.014681931 -338.92131 0 1115300 -338.92131 -338.92131 -1.915375e-05 -0.00018881452 0.00028689078 -0.00015553751 -338.92131 0 1115332 -338.92131 -338.92131 -2.0536198e-06 -1.0708708e-05 6.3481669e-06 -1.8003185e-06 -338.92131 0 Loop time of 29.9353 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920761705 -338.921305868 -338.921305868 Force two-norm initial, final = 0.562779 1.58144e-08 Force max component initial, final = 0.384272 1.27204e-08 Final line search alpha, max atom move = 1 1.27204e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 92.19 Neigh | 0.37676 | 0.37676 | 0.37676 | 0.0 | 1.26 Comm | 0.50143 | 0.50143 | 0.50143 | 0.0 | 1.68 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.02252 | 0.02252 | 0.02252 | 0.0 | 0.08 Other | | 1.436 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 35 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115332 -338.88811 -338.88811 41.136984 -251.30603 171.22548 203.4915 -338.88811 0 1115400 -338.88846 -338.88846 4.7457125 3.4954372 5.2759652 5.4657351 -338.88846 0 1115500 -338.88846 -338.88846 -1.0484654 -2.247952 -1.2519247 0.35448048 -338.88846 0 1115600 -338.88846 -338.88846 1.2191729 -0.14639952 0.81997954 2.9839386 -338.88846 0 1115700 -338.88846 -338.88846 0.063494376 0.017231273 0.19675158 -0.023499726 -338.88846 0 1115800 -338.88846 -338.88846 0.057833686 0.02229324 -0.01419417 0.16540199 -338.88846 0 1115900 -338.88846 -338.88846 0.017532424 0.016502052 0.024167068 0.011928153 -338.88846 0 1116000 -338.88846 -338.88846 0.040955809 -0.02801343 0.085934373 0.064946486 -338.88846 0 1116100 -338.88846 -338.88846 0.0032552046 0.013003901 0.011899914 -0.015138202 -338.88846 0 1116200 -338.88846 -338.88846 0.0016543259 0.00354385 0.001166778 0.00025234971 -338.88846 0 1116300 -338.88846 -338.88846 0.00082426465 -0.0015767743 -0.0059667411 0.010016309 -338.88846 0 1116400 -338.88846 -338.88846 6.1924016e-05 5.9069213e-05 6.0736264e-05 6.5966572e-05 -338.88846 0 1116500 -338.88846 -338.88846 1.2175542e-08 -2.907433e-09 2.4928017e-08 1.4506043e-08 -338.88846 0 1116504 -338.88846 -338.88846 -2.4700904e-08 -5.3803159e-08 3.4264889e-08 -5.4564442e-08 -338.88846 0 Loop time of 42.846 on 1 procs for 1172 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888105465 -338.888464245 -338.888464245 Force two-norm initial, final = 0.440511 1.43527e-10 Force max component initial, final = 0.298429 6.47913e-11 Final line search alpha, max atom move = 1 6.47913e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.526 | 39.526 | 39.526 | 0.0 | 92.25 Neigh | 0.42631 | 0.42631 | 0.42631 | 0.0 | 0.99 Comm | 1.0873 | 1.0873 | 1.0873 | 0.0 | 2.54 Output | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.00 Modify | 0.0031009 | 0.0031009 | 0.0031009 | 0.0 | 0.01 Other | | 1.803 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1116504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116504 -338.86582 -338.86582 29.151399 -163.73375 109.93531 141.25263 -338.86582 0 1116600 -338.86599 -338.86599 0.13227373 -5.3856581 2.1983962 3.584083 -338.86599 0 1116700 -338.86599 -338.86599 -0.1635624 -0.95638857 -0.21859664 0.684298 -338.86599 0 1116800 -338.86599 -338.86599 -0.1602313 -0.1860783 -0.29066791 -0.0039476815 -338.86599 0 1116900 -338.86599 -338.86599 -0.0021403332 -0.044846317 0.030880019 0.0075452983 -338.86599 0 1116920 -338.86599 -338.86599 0.0097141601 0.022283354 0.0034920163 0.0033671105 -338.86599 0 Loop time of 15.4978 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865823028 -338.865991066 -338.865991066 Force two-norm initial, final = 0.292356 2.98397e-05 Force max component initial, final = 0.194447 2.6468e-05 Final line search alpha, max atom move = 1 2.6468e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.997 | 13.997 | 13.997 | 0.0 | 90.31 Neigh | 0.42195 | 0.42195 | 0.42195 | 0.0 | 2.72 Comm | 0.36813 | 0.36813 | 0.36813 | 0.0 | 2.38 Output | 0.016572 | 0.016572 | 0.016572 | 0.0 | 0.11 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.6934 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116920 -338.85599 -338.85599 11.519539 -72.2251 45.957973 60.825745 -338.85599 0 1117000 -338.85602 -338.85602 -0.12275013 1.1309381 -0.95631918 -0.54286931 -338.85602 0 1117100 -338.85602 -338.85602 0.37930681 -0.14133776 0.69168701 0.58757118 -338.85602 0 1117200 -338.85602 -338.85602 -0.11306495 -0.041996111 -0.032770321 -0.26442841 -338.85602 0 1117300 -338.85602 -338.85602 0.0014305124 -0.0088007422 -0.014014348 0.027106627 -338.85602 0 1117400 -338.85602 -338.85602 0.013344494 0.043771752 0.0312401 -0.03497837 -338.85602 0 1117500 -338.85602 -338.85602 -0.0014276012 -0.0042691714 -0.0021376685 0.0021240362 -338.85602 0 1117544 -338.85602 -338.85602 -0.016393844 -0.031178352 -0.015574101 -0.00242908 -338.85602 0 Loop time of 22.7235 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.855985642 -338.856021029 -338.856021029 Force two-norm initial, final = 0.126832 4.1711e-05 Force max component initial, final = 0.0857765 3.70311e-05 Final line search alpha, max atom move = 1 3.70311e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 92.89 Neigh | 0.076283 | 0.076283 | 0.076283 | 0.0 | 0.34 Comm | 0.3468 | 0.3468 | 0.3468 | 0.0 | 1.53 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.01 Other | | 1.19 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117544 -338.85946 -338.85946 -3.7593638 25.857971 -16.737622 -20.398441 -338.85946 0 1117600 -338.85947 -338.85947 -3.0242402 -3.6207356 -2.5557053 -2.8962796 -338.85947 0 1117700 -338.85947 -338.85947 -0.22840737 0.2519986 0.037520269 -0.974741 -338.85947 0 1117800 -338.85947 -338.85947 -0.55504805 -0.76940872 -0.87727008 -0.018465353 -338.85947 0 1117900 -338.85947 -338.85947 -0.12243285 -0.0057123651 -0.16430368 -0.19728249 -338.85947 0 1118000 -338.85947 -338.85947 0.0082528107 0.1810659 -0.013804221 -0.14250325 -338.85947 0 1118100 -338.85947 -338.85947 -0.0040854465 -0.024147511 -0.015876256 0.027767427 -338.85947 0 1118200 -338.85947 -338.85947 0.0050690442 0.012659277 0.0098884986 -0.007340643 -338.85947 0 1118300 -338.85947 -338.85947 4.1930602e-06 4.5314618e-05 -2.8392506e-05 -4.3429308e-06 -338.85947 0 1118400 -338.85947 -338.85947 5.659488e-08 1.1640908e-07 3.1639182e-07 -2.6301626e-07 -338.85947 0 1118493 -338.85947 -338.85947 -6.8206896e-09 -8.3149562e-09 -1.0852077e-08 -1.2950355e-09 -338.85947 0 Loop time of 34.3854 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.859458852 -338.859466807 -338.859466807 Force two-norm initial, final = 0.0453012 1.66451e-11 Force max component initial, final = 0.0307101 1.28885e-11 Final line search alpha, max atom move = 1 1.28885e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.101 | 32.101 | 32.101 | 0.0 | 93.36 Neigh | 0.055872 | 0.055872 | 0.055872 | 0.0 | 0.16 Comm | 0.51238 | 0.51238 | 0.51238 | 0.0 | 1.49 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.06 Modify | 0.043161 | 0.043161 | 0.043161 | 0.0 | 0.13 Other | | 1.652 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118493 -338.87593 -338.87593 -22.034636 118.09096 -80.683383 -103.51148 -338.87593 0 1118500 -338.87599 -338.87599 6.2298083 7.7901003 7.9296323 2.9696922 -338.87599 0 1118600 -338.87602 -338.87602 0.36042233 0.39423008 0.035553797 0.65148313 -338.87602 0 1118700 -338.87602 -338.87602 -0.35339749 -0.64729373 -0.21882997 -0.19406876 -338.87602 0 1118800 -338.87602 -338.87602 0.08431931 0.054114894 0.17074864 0.028094399 -338.87602 0 1118900 -338.87602 -338.87602 6.3376732e-05 -0.00039556503 -0.00046546769 0.0010511629 -338.87602 0 1119000 -338.87602 -338.87602 1.6648251e-06 1.6024592e-06 1.8039157e-06 1.5881005e-06 -338.87602 0 1119100 -338.87602 -338.87602 3.9131329e-08 4.6207982e-09 1.4208962e-07 -2.9316433e-08 -338.87602 0 1119131 -338.87602 -338.87602 -2.5271473e-09 -1.9175019e-08 4.1195746e-08 -2.9602169e-08 -338.87602 0 Loop time of 23.3516 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87592663 -338.876019239 -338.876019239 Force two-norm initial, final = 0.212909 6.94018e-11 Force max component initial, final = 0.14025 4.89275e-11 Final line search alpha, max atom move = 1 4.89275e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.859 | 21.859 | 21.859 | 0.0 | 93.61 Neigh | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.61 Comm | 0.34977 | 0.34977 | 0.34977 | 0.0 | 1.50 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.9971 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1119131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119131 -338.90391 -338.90391 -35.230928 206.66787 -141.21482 -171.14583 -338.90391 0 1119200 -338.90416 -338.90416 3.0667314 1.9573477 0.22838797 7.0144586 -338.90416 0 1119300 -338.90417 -338.90417 -0.27433537 -0.019505973 -0.40787145 -0.39562868 -338.90417 0 1119400 -338.90417 -338.90417 -0.19052539 -0.5644737 -0.091405485 0.084303008 -338.90417 0 1119500 -338.90417 -338.90417 0.099080444 0.35138198 0.075811234 -0.12995188 -338.90417 0 1119600 -338.90417 -338.90417 -0.0073801481 -0.0062112285 0.00070615984 -0.016635376 -338.90417 0 1119700 -338.90417 -338.90417 0.00028781087 0.0012410863 0.00095895674 -0.0013366104 -338.90417 0 1119734 -338.90417 -338.90417 -0.0002206526 0.00075910608 0.0006297732 -0.0020508371 -338.90417 0 Loop time of 22.3461 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.903909605 -338.904168454 -338.904168454 Force two-norm initial, final = 0.36529 2.78358e-06 Force max component initial, final = 0.245439 2.43572e-06 Final line search alpha, max atom move = 1 2.43572e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.324 | 20.324 | 20.324 | 0.0 | 90.95 Neigh | 0.52766 | 0.52766 | 0.52766 | 0.0 | 2.36 Comm | 0.3206 | 0.3206 | 0.3206 | 0.0 | 1.43 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.09 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.01 Other | | 1.151 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119734 -338.94063 -338.94063 -46.341765 284.28355 -199.12907 -224.17978 -338.94063 0 1119800 -338.94106 -338.94106 6.8260784 6.1753946 7.6049801 6.6978603 -338.94106 0 1119900 -338.94108 -338.94108 2.3906738 1.5300486 2.5966149 3.045358 -338.94108 0 1120000 -338.94108 -338.94108 -0.27568784 2.1875294 -2.8073303 -0.20726259 -338.94108 0 1120100 -338.94108 -338.94108 -0.45474922 -2.1381989 0.11140129 0.66254991 -338.94108 0 1120200 -338.94108 -338.94108 0.069436085 0.043079044 0.03811388 0.12711533 -338.94108 0 1120300 -338.94108 -338.94108 0.17057542 0.13995468 0.18454305 0.18722854 -338.94108 0 1120400 -338.94108 -338.94108 0.027981779 0.046544908 0.039419898 -0.0020194674 -338.94108 0 1120500 -338.94108 -338.94108 -0.02742517 -0.037359766 -0.032307857 -0.012607888 -338.94108 0 1120587 -338.94108 -338.94108 0.017287735 0.013111378 0.0126634 0.026088426 -338.94108 0 Loop time of 31.61 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.940629641 -338.941081433 -338.941081433 Force two-norm initial, final = 0.497127 4.61782e-05 Force max component initial, final = 0.337599 3.09836e-05 Final line search alpha, max atom move = 1 3.09836e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.755 | 28.755 | 28.755 | 0.0 | 90.97 Neigh | 0.62262 | 0.62262 | 0.62262 | 0.0 | 1.97 Comm | 0.64775 | 0.64775 | 0.64775 | 0.0 | 2.05 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0022578 | 0.0022578 | 0.0022578 | 0.0 | 0.01 Other | | 1.582 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1120587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120587 -338.98206 -338.98206 -52.896524 348.03234 -254.58954 -252.13238 -338.98206 0 1120600 -338.98254 -338.98254 15.098911 8.8686722 23.279345 13.148716 -338.98254 0 1120700 -338.98265 -338.98265 -0.21043245 0.63349082 0.11358354 -1.3783717 -338.98265 0 1120800 -338.98266 -338.98266 -0.66288062 -1.5251799 0.32729777 -0.79075969 -338.98266 0 1120900 -338.98266 -338.98266 -0.091735784 -0.1249625 0.03847995 -0.1887248 -338.98266 0 1121000 -338.98266 -338.98266 -0.31021152 -0.085065673 -0.33472175 -0.51084713 -338.98266 0 1121100 -338.98266 -338.98266 0.069000722 0.021939429 -0.020447553 0.20551029 -338.98266 0 1121200 -338.98266 -338.98266 0.1202234 0.028826806 -0.068942562 0.40078596 -338.98266 0 1121300 -338.98266 -338.98266 0.17408202 0.0925314 0.1113497 0.31836496 -338.98266 0 1121373 -338.98266 -338.98266 0.045575521 -0.00055209487 0.020652356 0.1166263 -338.98266 0 Loop time of 29.2831 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.982060584 -338.98265538 -338.98265538 Force two-norm initial, final = 0.599875 0.000141944 Force max component initial, final = 0.413276 0.000138502 Final line search alpha, max atom move = 1 0.000138502 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.616 | 26.616 | 26.616 | 0.0 | 90.89 Neigh | 0.80746 | 0.80746 | 0.80746 | 0.0 | 2.76 Comm | 0.55631 | 0.55631 | 0.55631 | 0.0 | 1.90 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.08 Other | | 1.28 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121373 -339.02286 -339.02286 -49.579255 393.28307 -297.32018 -244.70066 -339.02286 0 1121400 -339.02342 -339.02342 12.481135 16.91744 10.935386 9.5905782 -339.02342 0 1121500 -339.02347 -339.02347 0.80242838 0.17391334 2.3898442 -0.15647243 -339.02347 0 1121600 -339.02347 -339.02347 0.86778864 0.76178347 0.73155251 1.1100299 -339.02347 0 1121700 -339.02347 -339.02347 -0.45999308 -0.83250506 -0.50714281 -0.040331351 -339.02347 0 1121800 -339.02347 -339.02347 0.014817799 -0.028523143 0.019785546 0.053190994 -339.02347 0 1121900 -339.02347 -339.02347 -0.042498039 -0.039543633 -0.087032887 -0.00091759565 -339.02347 0 1122000 -339.02347 -339.02347 -0.0055676685 -0.029064771 -0.015101371 0.027463136 -339.02347 0 1122100 -339.02347 -339.02347 0.033630706 0.037852138 0.054746881 0.0082930987 -339.02347 0 1122200 -339.02347 -339.02347 -0.00063241155 -0.00020765235 -0.00043703587 -0.0012525464 -339.02347 0 1122300 -339.02347 -339.02347 -0.00020831531 -0.00045944455 -0.00026734079 0.00010183942 -339.02347 0 1122400 -339.02347 -339.02347 -1.9626534e-06 -6.394821e-06 -7.2059776e-06 7.7128385e-06 -339.02347 0 1122500 -339.02347 -339.02347 -1.0405515e-08 -8.9461286e-08 8.9765687e-08 -3.1520945e-08 -339.02347 0 1122563 -339.02347 -339.02347 4.0922601e-09 7.0334708e-09 2.311373e-09 2.9319366e-09 -339.02347 0 Loop time of 43.8109 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.022856169 -339.023473621 -339.023473621 Force two-norm initial, final = 0.659419 9.64076e-12 Force max component initial, final = 0.466976 8.34754e-12 Final line search alpha, max atom move = 1 8.34754e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.318 | 40.318 | 40.318 | 0.0 | 92.03 Neigh | 0.76075 | 0.76075 | 0.76075 | 0.0 | 1.74 Comm | 0.79889 | 0.79889 | 0.79889 | 0.0 | 1.82 Output | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.05 Modify | 0.0031526 | 0.0031526 | 0.0031526 | 0.0 | 0.01 Other | | 1.909 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 1122563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122563 -339.05661 -339.05661 -40.255806 413.73118 -333.11123 -201.38737 -339.05661 0 1122600 -339.05708 -339.05708 14.922354 -10.571837 10.802743 44.536155 -339.05708 0 1122700 -339.0571 -339.0571 -0.81222364 -3.147799 2.0287673 -1.3176393 -339.0571 0 1122800 -339.0571 -339.0571 0.18188228 -0.0058559282 0.042462337 0.50904044 -339.0571 0 1122900 -339.0571 -339.0571 -0.73604231 -0.79129061 -0.52834323 -0.88849307 -339.0571 0 1123000 -339.0571 -339.0571 0.060921626 0.0818049 0.081324407 0.019635572 -339.0571 0 1123100 -339.0571 -339.0571 0.0010232572 0.0019396611 -0.00035694065 0.0014870512 -339.0571 0 1123200 -339.0571 -339.0571 0.00070665897 0.0011243047 -4.8155203e-05 0.0010438274 -339.0571 0 1123295 -339.0571 -339.0571 -3.0878285e-06 -1.0929293e-05 -1.4472806e-05 1.6138613e-05 -339.0571 0 Loop time of 27.0798 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.056609336 -339.057103045 -339.057103045 Force two-norm initial, final = 0.678359 2.90272e-08 Force max component initial, final = 0.491216 1.91626e-08 Final line search alpha, max atom move = 1 1.91626e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.875 | 24.875 | 24.875 | 0.0 | 91.86 Neigh | 0.4412 | 0.4412 | 0.4412 | 0.0 | 1.63 Comm | 0.59684 | 0.59684 | 0.59684 | 0.0 | 2.20 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.08 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 1.144 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 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 : 1123295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123295 -339.07625 -339.07625 -23.536519 405.76347 -359.85904 -116.51399 -339.07625 0 1123300 -339.0765 -339.0765 -70.987493 -93.695926 -84.39715 -34.869402 -339.0765 0 1123400 -339.07654 -339.07654 -1.1596144 0.0020735976 -0.6567411 -2.8241757 -339.07654 0 1123500 -339.07654 -339.07654 0.59511996 -0.49846221 0.70397229 1.5798498 -339.07654 0 1123600 -339.07654 -339.07654 0.28827417 0.012304014 0.03782539 0.8146931 -339.07654 0 1123700 -339.07654 -339.07654 0.11219882 0.54534508 0.038644736 -0.24739334 -339.07654 0 1123800 -339.07654 -339.07654 -0.017955813 -0.095285262 -0.17707163 0.21848946 -339.07654 0 1123900 -339.07654 -339.07654 -0.088810553 0.18617563 -0.045907048 -0.40670025 -339.07654 0 1124000 -339.07654 -339.07654 0.0023800322 0.0072341814 -0.0019708005 0.0018767156 -339.07654 0 1124100 -339.07654 -339.07654 3.0034888e-07 0.0036765854 -0.0024820507 -0.0011936336 -339.07654 0 1124200 -339.07654 -339.07654 0.00013673288 -0.00034161614 -0.00089847511 0.0016502899 -339.07654 0 1124300 -339.07654 -339.07654 -7.1296764e-06 -0.00027880842 0.00023051566 2.6903733e-05 -339.07654 0 1124400 -339.07654 -339.07654 3.6619554e-07 -1.6930872e-08 6.7064293e-07 4.4487458e-07 -339.07654 0 1124412 -339.07654 -339.07654 2.064032e-07 1.7658946e-07 2.5445111e-07 1.8816902e-07 -339.07654 0 Loop time of 40.5472 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.076251392 -339.076544852 -339.076544852 Force two-norm initial, final = 0.660004 2.60535e-09 Force max component initial, final = 0.48173 6.54957e-10 Final line search alpha, max atom move = 1 6.54957e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.707 | 37.707 | 37.707 | 0.0 | 93.00 Neigh | 0.31072 | 0.31072 | 0.31072 | 0.0 | 0.77 Comm | 0.77647 | 0.77647 | 0.77647 | 0.0 | 1.91 Output | 0.021066 | 0.021066 | 0.021066 | 0.0 | 0.05 Modify | 0.002902 | 0.002902 | 0.002902 | 0.0 | 0.01 Other | | 1.729 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1124412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124412 -339.0749 -339.0749 2.7760123 368.5731 -371.28857 11.043505 -339.0749 0 1124500 -339.07508 -339.07508 0.25334124 1.4075036 -0.34218894 -0.30529091 -339.07508 0 1124600 -339.07509 -339.07509 -1.0779281 -1.374485 0.39846183 -2.257761 -339.07509 0 1124700 -339.07509 -339.07509 -0.07310571 -0.33338851 -0.39680876 0.51088014 -339.07509 0 1124800 -339.07509 -339.07509 -0.093833441 -0.27465271 -0.089452869 0.082605254 -339.07509 0 1124900 -339.07509 -339.07509 -0.052125112 -0.10403434 -0.075054709 0.022713717 -339.07509 0 1125000 -339.07509 -339.07509 0.019376875 -0.072523347 -0.030259683 0.16091365 -339.07509 0 1125100 -339.07509 -339.07509 -0.035494868 0.0012317529 -0.043005116 -0.064711242 -339.07509 0 1125200 -339.07509 -339.07509 0.0091866876 0.0078209023 0.0082658025 0.011473358 -339.07509 0 1125300 -339.07509 -339.07509 -0.00019822454 -0.00057683352 -0.00037193135 0.00035409125 -339.07509 0 1125400 -339.07509 -339.07509 -7.0611191e-07 -1.3024775e-05 4.0177096e-06 6.8887299e-06 -339.07509 0 1125456 -339.07509 -339.07509 2.107436e-08 5.6755418e-09 9.7242401e-08 -3.9694862e-08 -339.07509 0 Loop time of 37.9442 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.07490223 -339.075085826 -339.075085826 Force two-norm initial, final = 0.621416 6.42055e-10 Force max component initial, final = 0.440787 1.38607e-10 Final line search alpha, max atom move = 1 1.38607e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.516 | 35.516 | 35.516 | 0.0 | 93.60 Neigh | 0.0553 | 0.0553 | 0.0553 | 0.0 | 0.15 Comm | 0.61233 | 0.61233 | 0.61233 | 0.0 | 1.61 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.019013 | 0.019013 | 0.019013 | 0.0 | 0.05 Other | | 1.741 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1125456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125456 -339.04702 -339.04702 32.916527 300.53843 -368.80247 167.01362 -339.04702 0 1125500 -339.04738 -339.04738 -2.4028069 -9.3338142 -9.4660087 11.591402 -339.04738 0 1125600 -339.0474 -339.0474 -6.5258034 -10.049468 -6.7324488 -2.7954929 -339.0474 0 1125700 -339.0474 -339.0474 -1.2915179 -1.4832255 -2.5521326 0.16080438 -339.0474 0 1125800 -339.0474 -339.0474 -0.22274539 0.84371519 0.076461533 -1.5884129 -339.0474 0 1125900 -339.0474 -339.0474 0.43082299 -0.61015496 0.14153484 1.7610891 -339.0474 0 1126000 -339.0474 -339.0474 -0.013654979 -0.0025929041 -0.0017683966 -0.036603635 -339.0474 0 1126100 -339.0474 -339.0474 0.0040091438 0.0038791082 0.0026374836 0.0055108396 -339.0474 0 1126200 -339.0474 -339.0474 -1.4009115e-05 -1.7098761e-05 -1.4513685e-05 -1.0414899e-05 -339.0474 0 1126225 -339.0474 -339.0474 0.00037820913 0.0007016981 0.00055527896 -0.00012234968 -339.0474 0 Loop time of 28.8172 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.047022359 -339.047401404 -339.047401404 Force two-norm initial, final = 0.601987 1.07415e-06 Force max component initial, final = 0.43783 8.32823e-07 Final line search alpha, max atom move = 1 8.32823e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.969 | 25.969 | 25.969 | 0.0 | 90.11 Neigh | 0.93738 | 0.93738 | 0.93738 | 0.0 | 3.25 Comm | 0.56347 | 0.56347 | 0.56347 | 0.0 | 1.96 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.01 Other | | 1.345 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1126225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126225 -338.98962 -338.98962 72.037412 213.29351 -351.33032 354.14905 -338.98962 0 1126300 -338.99069 -338.99069 -2.848887 3.7999737 -3.9824243 -8.3642105 -338.99069 0 1126400 -338.99071 -338.99071 -1.4047873 0.18563132 -2.9171487 -1.4828446 -338.99071 0 1126500 -338.99071 -338.99071 -0.22043104 -0.22822355 -0.085002098 -0.34806747 -338.99071 0 1126600 -338.99071 -338.99071 0.37352488 0.86324669 -0.48039287 0.73772084 -338.99071 0 1126700 -338.99071 -338.99071 -0.03157668 -0.12474237 0.082691787 -0.05267946 -338.99071 0 1126800 -338.99071 -338.99071 -0.00080010899 -0.001284064 -0.0036550269 0.0025387639 -338.99071 0 1126842 -338.99071 -338.99071 0.00052526942 -0.00034486851 -0.00075769934 0.0026783761 -338.99071 0 Loop time of 22.9274 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.989620017 -338.990710621 -338.990710621 Force two-norm initial, final = 0.656809 3.80053e-06 Force max component initial, final = 0.420453 3.17933e-06 Final line search alpha, max atom move = 1 3.17933e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 91.77 Neigh | 0.49468 | 0.49468 | 0.49468 | 0.0 | 2.16 Comm | 0.4074 | 0.4074 | 0.4074 | 0.0 | 1.78 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 0.9837 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126842 -338.90314 -338.90314 107.38377 104.41526 -322.83409 540.57016 -338.90314 0 1126900 -338.90535 -338.90535 -3.4592664 -5.1483127 -5.3894091 0.15992253 -338.90535 0 1127000 -338.90542 -338.90542 -0.47868108 0.52609372 -0.9698261 -0.99231085 -338.90542 0 1127100 -338.90543 -338.90543 -0.061380393 -0.094100368 -0.31026349 0.22022267 -338.90543 0 1127200 -338.90543 -338.90543 -0.0014759368 0.053151894 0.0036478404 -0.061227544 -338.90543 0 1127300 -338.90543 -338.90543 -0.074032935 -0.085889854 -0.11225168 -0.023957268 -338.90543 0 1127315 -338.90543 -338.90543 -0.036276888 -0.05945003 -0.035533567 -0.013847067 -338.90543 0 Loop time of 17.8915 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.903137545 -338.905425455 -338.905425455 Force two-norm initial, final = 0.78229 8.5022e-05 Force max component initial, final = 0.641827 7.05913e-05 Final line search alpha, max atom move = 1 7.05913e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 89.23 Neigh | 0.76521 | 0.76521 | 0.76521 | 0.0 | 4.28 Comm | 0.32101 | 0.32101 | 0.32101 | 0.0 | 1.79 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.01 Other | | 0.8399 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127315 -338.79142 -338.79142 140.61242 -7.1097559 -284.73454 713.68157 -338.79142 0 1127400 -338.79518 -338.79518 -6.6308762 -15.047624 -4.4272565 -0.41774776 -338.79518 0 1127500 -338.79519 -338.79519 -1.7904478 -0.62064583 -1.2750617 -3.4756358 -338.79519 0 1127600 -338.79519 -338.79519 0.020323395 0.12943095 0.068490948 -0.13695172 -338.79519 0 1127700 -338.79519 -338.79519 -0.096884238 -0.38365445 0.26675162 -0.17374989 -338.79519 0 1127800 -338.79519 -338.79519 0.013740148 -0.036837034 0.09347002 -0.015412543 -338.79519 0 1127900 -338.79519 -338.79519 -0.0074361404 -0.016372192 0.011520349 -0.017456579 -338.79519 0 1128000 -338.79519 -338.79519 -0.062283069 -0.084889282 -0.051412449 -0.050547476 -338.79519 0 1128100 -338.79519 -338.79519 0.0021690386 0.00018747487 0.017200047 -0.010880406 -338.79519 0 1128200 -338.79519 -338.79519 -5.1744297e-05 7.1654863e-05 1.2344474e-06 -0.0002281222 -338.79519 0 1128300 -338.79519 -338.79519 -1.1325658e-06 -5.2648688e-07 -2.0825887e-06 -7.886217e-07 -338.79519 0 1128361 -338.79519 -338.79519 -1.1955419e-07 -1.5125852e-07 -5.7560892e-08 -1.4984316e-07 -338.79519 0 Loop time of 38.5567 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.791417612 -338.79519064 -338.79519064 Force two-norm initial, final = 0.947112 3.18247e-10 Force max component initial, final = 0.847488 1.79662e-10 Final line search alpha, max atom move = 1 1.79662e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.498 | 35.498 | 35.498 | 0.0 | 92.07 Neigh | 0.62545 | 0.62545 | 0.62545 | 0.0 | 1.62 Comm | 0.66755 | 0.66755 | 0.66755 | 0.0 | 1.73 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.0026572 | 0.0026572 | 0.0026572 | 0.0 | 0.01 Other | | 1.762 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1128361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128361 -338.66082 -338.66082 166.85806 -107.8368 -243.89294 852.30392 -338.66082 0 1128400 -338.66571 -338.66571 -10.323922 -37.06707 -11.484093 17.579398 -338.66571 0 1128500 -338.66599 -338.66599 3.1996865 -1.7056913 -0.1246711 11.429422 -338.66599 0 1128600 -338.666 -338.666 -0.6844942 -1.4336607 -1.9484052 1.3285833 -338.666 0 1128700 -338.666 -338.666 0.62011945 -0.49727154 1.270148 1.0874818 -338.666 0 1128800 -338.666 -338.666 -0.067372107 -0.039957473 0.17718722 -0.33934606 -338.666 0 1128900 -338.666 -338.666 0.20120621 0.21595297 0.29232177 0.095343886 -338.666 0 1129000 -338.666 -338.666 -0.027099862 -0.0064479497 -0.024557244 -0.050294393 -338.666 0 1129021 -338.666 -338.666 -0.026079454 -0.019317797 -0.0097553571 -0.049165207 -338.666 0 Loop time of 25.1802 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.660821773 -338.665997538 -338.665997538 Force two-norm initial, final = 1.10246 7.03276e-05 Force max component initial, final = 1.0123 5.83791e-05 Final line search alpha, max atom move = 1 5.83791e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.24 | 22.24 | 22.24 | 0.0 | 88.32 Neigh | 1.2322 | 1.2322 | 1.2322 | 0.0 | 4.89 Comm | 0.34256 | 0.34256 | 0.34256 | 0.0 | 1.36 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 1.363 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129021 -338.51892 -338.51892 184.10204 -194.53839 -202.50586 949.35037 -338.51892 0 1129100 -338.52504 -338.52504 -13.404765 -29.379499 17.920954 -28.755748 -338.52504 0 1129200 -338.52509 -338.52509 1.6172953 3.5689829 3.5528258 -2.2699228 -338.52509 0 1129300 -338.52509 -338.52509 1.022601 1.3208128 2.8050778 -1.0580877 -338.52509 0 1129400 -338.52509 -338.52509 0.99280827 1.1669154 0.4479993 1.3635101 -338.52509 0 1129500 -338.52509 -338.52509 -0.022053089 -0.07919812 -0.027180335 0.04021919 -338.52509 0 1129600 -338.52509 -338.52509 0.066236771 0.078044972 0.040615689 0.080049651 -338.52509 0 1129700 -338.52509 -338.52509 -0.053911436 -0.050950991 -0.091079618 -0.019703699 -338.52509 0 1129800 -338.52509 -338.52509 -0.0024264838 -0.0037444083 0.00011104801 -0.003646091 -338.52509 0 1129900 -338.52509 -338.52509 2.8998563e-05 1.2202114e-05 2.2636823e-05 5.2156754e-05 -338.52509 0 1130000 -338.52509 -338.52509 -1.6976236e-06 -1.9515868e-06 -1.7535457e-06 -1.3877383e-06 -338.52509 0 1130100 -338.52509 -338.52509 -2.5707835e-07 1.3005691e-07 -5.3130188e-07 -3.6999007e-07 -338.52509 0 1130176 -338.52509 -338.52509 7.9921588e-09 8.1138094e-09 8.1348404e-09 7.7278266e-09 -338.52509 0 Loop time of 42.864 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.518923708 -338.525093658 -338.525093658 Force two-norm initial, final = 1.22182 2.20042e-11 Force max component initial, final = 1.12784 9.66747e-12 Final line search alpha, max atom move = 1 9.66747e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.271 | 39.271 | 39.271 | 0.0 | 91.62 Neigh | 0.98144 | 0.98144 | 0.98144 | 0.0 | 2.29 Comm | 0.63856 | 0.63856 | 0.63856 | 0.0 | 1.49 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Modify | 0.044106 | 0.044106 | 0.044106 | 0.0 | 0.10 Other | | 1.928 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130176 -338.37326 -338.37326 192.05744 -256.39896 -164.71788 997.28917 -338.37326 0 1130200 -338.37897 -338.37897 84.359553 98.453323 93.717795 60.907542 -338.37897 0 1130300 -338.37982 -338.37982 3.8801296 -2.074594 2.8286609 10.886322 -338.37982 0 1130400 -338.37984 -338.37984 2.0052271 1.1175582 4.3331192 0.56500391 -338.37984 0 1130500 -338.37984 -338.37984 0.28090437 0.56006429 0.34876694 -0.06611811 -338.37984 0 1130600 -338.37984 -338.37984 -0.020167398 0.028120797 -0.0399361 -0.04868689 -338.37984 0 1130700 -338.37984 -338.37984 0.072370671 0.10126589 0.096822253 0.019023872 -338.37984 0 1130800 -338.37984 -338.37984 0.0021132531 0.00033422488 0.001519411 0.0044861234 -338.37984 0 1130900 -338.37984 -338.37984 4.3104448e-07 -2.711712e-05 -2.9017619e-05 5.7427872e-05 -338.37984 0 1131000 -338.37984 -338.37984 3.2664922e-08 -6.0971501e-08 -5.099502e-09 1.6406577e-07 -338.37984 0 1131092 -338.37984 -338.37984 -9.2090591e-09 1.9580627e-10 -9.4740916e-09 -1.8348892e-08 -338.37984 0 Loop time of 34.3492 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.373262668 -338.379836445 -338.379836445 Force two-norm initial, final = 1.28605 2.54202e-11 Force max component initial, final = 1.18511 2.17992e-11 Final line search alpha, max atom move = 1 2.17992e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.1 | 31.1 | 31.1 | 0.0 | 90.54 Neigh | 1.061 | 1.061 | 1.061 | 0.0 | 3.09 Comm | 0.72903 | 0.72903 | 0.72903 | 0.0 | 2.12 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.07 Other | | 1.436 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1131092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131092 -338.23054 -338.23054 188.62482 -298.08715 -132.13734 996.09895 -338.23054 0 1131100 -338.23531 -338.23531 176.35233 -221.32663 229.44394 520.93967 -338.23531 0 1131200 -338.23688 -338.23688 9.9234252 23.495975 5.4354187 0.83888179 -338.23688 0 1131300 -338.2369 -338.2369 1.0031496 1.2317575 1.5355572 0.24213407 -338.2369 0 1131400 -338.2369 -338.2369 0.18859418 -0.71103607 0.33434654 0.94247207 -338.2369 0 1131500 -338.2369 -338.2369 -0.098087379 -0.045462376 -0.27116681 0.022367051 -338.2369 0 1131600 -338.2369 -338.2369 0.15279838 0.047609657 0.11149271 0.29929277 -338.2369 0 1131700 -338.2369 -338.2369 -0.097960292 -0.076180075 -0.098676842 -0.11902396 -338.2369 0 1131800 -338.2369 -338.2369 -0.023085837 -0.02651342 -0.022814036 -0.019930055 -338.2369 0 1131900 -338.2369 -338.2369 -1.7798236e-07 -1.5146924e-05 -4.2060302e-05 5.6673279e-05 -338.2369 0 1131907 -338.2369 -338.2369 -6.4048408e-07 -1.1170999e-05 -6.6252725e-06 1.5874819e-05 -338.2369 0 Loop time of 30.3881 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.230542479 -338.236902968 -338.236902968 Force two-norm initial, final = 1.29153 2.74694e-08 Force max component initial, final = 1.18406 1.8866e-08 Final line search alpha, max atom move = 1 1.8866e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.697 | 27.697 | 27.697 | 0.0 | 91.15 Neigh | 0.81965 | 0.81965 | 0.81965 | 0.0 | 2.70 Comm | 0.70219 | 0.70219 | 0.70219 | 0.0 | 2.31 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.01 Other | | 1.166 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1131907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131907 -338.0962 -338.0962 181.79712 -310.17502 -102.5389 958.10527 -338.0962 0 1132000 -338.10182 -338.10182 -4.2531135 32.093668 -23.188773 -21.664235 -338.10182 0 1132100 -338.1019 -338.1019 -3.1045813 -4.3002956 0.34442092 -5.3578693 -338.1019 0 1132200 -338.1019 -338.1019 -1.1216151 -1.9813388 0.63978833 -2.0232949 -338.1019 0 1132300 -338.1019 -338.1019 0.12229864 0.88442452 0.1132185 -0.63074712 -338.1019 0 1132400 -338.1019 -338.1019 0.27940941 0.012531428 0.4023021 0.4233947 -338.1019 0 1132500 -338.1019 -338.1019 0.11531821 0.14868005 0.025609678 0.17166489 -338.1019 0 1132600 -338.1019 -338.1019 0.014561098 -0.024517885 0.013441535 0.054759645 -338.1019 0 1132700 -338.1019 -338.1019 -5.3896623e-06 -7.2988957e-06 -2.3744741e-06 -6.495617e-06 -338.1019 0 1132743 -338.1019 -338.1019 2.4248839e-07 -2.7332367e-06 2.1081984e-06 1.3525035e-06 -338.1019 0 Loop time of 32.0338 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.096201183 -338.101897313 -338.101897313 Force two-norm initial, final = 1.2462 1.16248e-08 Force max component initial, final = 1.13924 3.25174e-09 Final line search alpha, max atom move = 1 3.25174e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.471 | 28.471 | 28.471 | 0.0 | 88.88 Neigh | 1.5331 | 1.5331 | 1.5331 | 0.0 | 4.79 Comm | 0.56797 | 0.56797 | 0.56797 | 0.0 | 1.77 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.07 Other | | 1.439 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 147 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132743 -338.11439 -338.11439 -15.711163 2.492638 36.26373 -85.889855 -338.11439 0 1132800 -338.11444 -338.11444 -0.44565311 1.2940413 4.0123303 -6.6433309 -338.11444 0 1132900 -338.11444 -338.11444 1.4980774 2.5812252 2.1067573 -0.19375014 -338.11444 0 1133000 -338.11444 -338.11444 -0.12899462 -0.033881783 -0.56995168 0.21684961 -338.11444 0 1133100 -338.11444 -338.11444 -0.20729758 -0.31887384 -0.059849236 -0.24316965 -338.11444 0 1133200 -338.11444 -338.11444 -0.021763533 0.038822662 -0.03859694 -0.065516319 -338.11444 0 1133300 -338.11444 -338.11444 -0.017027799 -0.0024904248 -0.0037161928 -0.044876779 -338.11444 0 1133391 -338.11444 -338.11444 0.041523016 0.038804892 0.043756817 0.042007341 -338.11444 0 Loop time of 23.8255 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.114390972 -338.114438618 -338.114438618 Force two-norm initial, final = 0.114607 0.000102589 Force max component initial, final = 0.102158 5.20422e-05 Final line search alpha, max atom move = 1 5.20422e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.149 | 22.149 | 22.149 | 0.0 | 92.97 Neigh | 0.31368 | 0.31368 | 0.31368 | 0.0 | 1.32 Comm | 0.46971 | 0.46971 | 0.46971 | 0.0 | 1.97 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.01 Other | | 0.8906 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133391 -337.9879 -337.9879 162.98832 -306.74123 -74.80405 870.51025 -337.9879 0 1133400 -337.9916 -337.9916 -90.80458 -126.22173 -13.117878 -133.07414 -337.9916 0 1133500 -337.99251 -337.99251 -3.8432206 4.4620667 -4.5120628 -11.479666 -337.99251 0 1133600 -337.99254 -337.99254 0.47699596 -3.1500654 -1.1813559 5.7624091 -337.99254 0 1133700 -337.99254 -337.99254 0.27558111 -1.1299944 0.62242307 1.3343147 -337.99254 0 1133800 -337.99254 -337.99254 -0.10088042 0.16129917 0.43601531 -0.89995573 -337.99254 0 1133900 -337.99254 -337.99254 0.18475015 0.3721457 -0.025744223 0.20784897 -337.99254 0 1134000 -337.99254 -337.99254 0.033986582 0.064592609 -0.26243386 0.299801 -337.99254 0 1134100 -337.99254 -337.99254 -0.022679333 -0.020265531 -0.036744577 -0.01102789 -337.99254 0 1134200 -337.99254 -337.99254 0.0027628243 0.0012296325 -0.0045870148 0.011645855 -337.99254 0 1134266 -337.99254 -337.99254 0.00072828504 -0.0048408353 -0.0011191127 0.0081448031 -337.99254 0 Loop time of 32.5913 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.98789646 -337.992537454 -337.992537454 Force two-norm initial, final = 1.13934 1.13906e-05 Force max component initial, final = 1.03536 9.68567e-06 Final line search alpha, max atom move = 1 9.68567e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.673 | 29.673 | 29.673 | 0.0 | 91.04 Neigh | 0.73309 | 0.73309 | 0.73309 | 0.0 | 2.25 Comm | 0.66501 | 0.66501 | 0.66501 | 0.0 | 2.04 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.06 Other | | 1.502 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1134266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134266 -337.88252 -337.88252 142.61286 -282.44817 -56.278275 766.56502 -337.88252 0 1134300 -337.88584 -337.88584 -19.92352 -4.4152601 -35.081758 -20.273541 -337.88584 0 1134400 -337.88605 -337.88605 -0.73882886 -1.9507571 5.4124773 -5.6782068 -337.88605 0 1134500 -337.88606 -337.88606 1.122038 -0.2729711 6.0469808 -2.4078956 -337.88606 0 1134600 -337.88606 -337.88606 -0.62056934 -2.1987577 0.12293745 0.21411222 -337.88606 0 1134700 -337.88606 -337.88606 -0.35682977 0.074521142 -0.26917538 -0.87583509 -337.88606 0 1134800 -337.88606 -337.88606 -0.06043007 -0.28693147 0.30751979 -0.20187853 -337.88606 0 1134900 -337.88606 -337.88606 0.0032242125 0.047950293 0.1456005 -0.18387816 -337.88606 0 1135000 -337.88606 -337.88606 0.0016735075 -0.0001999362 0.0056253872 -0.00040492847 -337.88606 0 1135090 -337.88606 -337.88606 0.00039372205 -0.0025768837 0.0020560351 0.0017020147 -337.88606 0 Loop time of 30.7678 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.882520629 -337.886058661 -337.886058661 Force two-norm initial, final = 1.00703 6.41585e-06 Force max component initial, final = 0.911989 3.0671e-06 Final line search alpha, max atom move = 1 3.0671e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.903 | 27.903 | 27.903 | 0.0 | 90.69 Neigh | 0.84308 | 0.84308 | 0.84308 | 0.0 | 2.74 Comm | 0.67482 | 0.67482 | 0.67482 | 0.0 | 2.19 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 1.345 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135090 -337.79502 -337.79502 119.50136 -243.02316 -40.011311 641.53854 -337.79502 0 1135100 -337.797 -337.797 5.057802 42.902451 14.91697 -42.646016 -337.797 0 1135200 -337.79746 -337.79746 2.8628464 2.1297718 10.813112 -4.3543448 -337.79746 0 1135300 -337.79747 -337.79747 -0.49632587 -0.97647802 -2.2462111 1.7337115 -337.79747 0 1135400 -337.79747 -337.79747 -0.1044631 -0.70796466 0.84888858 -0.45431322 -337.79747 0 1135500 -337.79747 -337.79747 0.18026909 -0.017902284 0.26347343 0.29523614 -337.79747 0 1135600 -337.79747 -337.79747 0.23816454 0.31148388 0.46544123 -0.06243149 -337.79747 0 1135700 -337.79747 -337.79747 -0.00091005944 -0.0035096571 0.0017661023 -0.00098662346 -337.79747 0 1135800 -337.79747 -337.79747 -4.627046e-05 -4.5858023e-05 2.9669728e-05 -0.00012262309 -337.79747 0 1135900 -337.79747 -337.79747 1.8867699e-08 2.1701814e-08 1.5811016e-07 -1.2320888e-07 -337.79747 0 1135908 -337.79747 -337.79747 -1.2082451e-07 -3.0117406e-06 5.8468268e-06 -3.1975597e-06 -337.79747 0 Loop time of 30.2945 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.795022097 -337.797472584 -337.797472584 Force two-norm initial, final = 0.844764 9.08086e-09 Force max component initial, final = 0.763433 6.95881e-09 Final line search alpha, max atom move = 1 6.95881e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.905 | 27.905 | 27.905 | 0.0 | 92.11 Neigh | 0.57616 | 0.57616 | 0.57616 | 0.0 | 1.90 Comm | 0.51205 | 0.51205 | 0.51205 | 0.0 | 1.69 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.01 Other | | 1.298 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76402 ave 76402 max 76402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76402 Ave neighs/atom = 658.638 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 : 1135908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135908 -337.72705 -337.72705 93.364011 -193.55411 -27.404987 501.05113 -337.72705 0 1136000 -337.72853 -337.72853 2.2466954 7.9199017 4.236332 -5.4161474 -337.72853 0 1136100 -337.72854 -337.72854 0.82205529 0.93357959 1.6804796 -0.14789337 -337.72854 0 1136200 -337.72854 -337.72854 -0.2154415 0.052292091 0.088941432 -0.78755803 -337.72854 0 1136300 -337.72854 -337.72854 -0.10090383 -0.18798667 -0.066915277 -0.047809555 -337.72854 0 1136400 -337.72854 -337.72854 -0.019184295 -0.029894411 -0.044950233 0.017291758 -337.72854 0 1136500 -337.72854 -337.72854 -0.006128558 -0.031876523 0.0086727112 0.0048181382 -337.72854 0 1136600 -337.72854 -337.72854 -0.0021539418 -0.0071608614 -0.0020917869 0.0027908229 -337.72854 0 1136700 -337.72854 -337.72854 0.0017240771 0.0024566456 0.00083817207 0.0018774135 -337.72854 0 1136800 -337.72854 -337.72854 0.0012295651 -0.00012291844 0.0048134023 -0.0010017887 -337.72854 0 1136850 -337.72854 -337.72854 0.0014001514 0.0014117986 -0.00090604019 0.0036946958 -337.72854 0 Loop time of 35.0955 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.727050397 -337.728536788 -337.728536788 Force two-norm initial, final = 0.66099 5.10685e-06 Force max component initial, final = 0.596379 4.39731e-06 Final line search alpha, max atom move = 1 4.39731e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.932 | 31.932 | 31.932 | 0.0 | 90.99 Neigh | 0.89709 | 0.89709 | 0.89709 | 0.0 | 2.56 Comm | 0.61534 | 0.61534 | 0.61534 | 0.0 | 1.75 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.648 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 1136850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136850 -337.67971 -337.67971 64.468105 -138.474 -17.542139 349.42046 -337.67971 0 1136900 -337.68041 -337.68041 1.0227953 3.77945 -0.41393107 -0.29713308 -337.68041 0 1137000 -337.68043 -337.68043 -0.12527843 -0.23902462 0.14705031 -0.28386098 -337.68043 0 1137100 -337.68043 -337.68043 -0.35720947 -0.21790389 -0.37462731 -0.4790972 -337.68043 0 1137200 -337.68043 -337.68043 0.071071863 0.2462041 -0.0064139453 -0.026574566 -337.68043 0 1137300 -337.68043 -337.68043 -0.19780179 -0.12099174 -0.29930709 -0.17310652 -337.68043 0 1137400 -337.68043 -337.68043 0.0093227175 0.016498002 -0.030210275 0.041680426 -337.68043 0 1137500 -337.68043 -337.68043 0.0044210209 -0.01099694 -0.0082415846 0.032501587 -337.68043 0 1137600 -337.68043 -337.68043 -0.0045378896 -0.0029173293 -0.0058466075 -0.0048497321 -337.68043 0 1137634 -337.68043 -337.68043 -0.0030752774 -0.0066379782 -0.0025303785 -5.7475568e-05 -337.68043 0 Loop time of 28.9635 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.679707893 -337.680434971 -337.680434971 Force two-norm initial, final = 0.462412 8.54811e-06 Force max component initial, final = 0.41597 7.90386e-06 Final line search alpha, max atom move = 1 7.90386e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.511 | 26.511 | 26.511 | 0.0 | 91.53 Neigh | 0.49933 | 0.49933 | 0.49933 | 0.0 | 1.72 Comm | 0.60922 | 0.60922 | 0.60922 | 0.0 | 2.10 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.08 Other | | 1.321 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137634 -337.6537 -337.6537 35.543875 -77.460542 -8.3231026 192.41527 -337.6537 0 1137700 -337.65392 -337.65392 -5.6896125 -5.3947249 -0.90124253 -10.77287 -337.65392 0 1137800 -337.65393 -337.65393 0.61289161 0.30873245 2.5322656 -1.0023232 -337.65393 0 1137900 -337.65393 -337.65393 -0.95127372 -0.63849405 -1.6349308 -0.58039633 -337.65393 0 1138000 -337.65393 -337.65393 0.054124387 -0.066754517 0.096060967 0.13306671 -337.65393 0 1138100 -337.65393 -337.65393 -0.020408693 -0.18605202 -0.088469719 0.21329565 -337.65393 0 1138200 -337.65393 -337.65393 -0.02647514 -0.015794 -0.010573999 -0.053057422 -337.65393 0 1138300 -337.65393 -337.65393 0.0021110334 0.0067326345 0.018334601 -0.018734135 -337.65393 0 1138400 -337.65393 -337.65393 0.0038729944 0.0058939419 0.0085248277 -0.0027997863 -337.65393 0 1138500 -337.65393 -337.65393 0.0065659071 0.0042605374 -0.0054596902 0.020896874 -337.65393 0 1138600 -337.65393 -337.65393 0.0097669917 0.0043512016 0.00020416325 0.02474561 -337.65393 0 1138700 -337.65393 -337.65393 -3.6657326e-05 0.0021868454 -0.001804544 -0.00049227336 -337.65393 0 1138800 -337.65393 -337.65393 -6.6672528e-11 5.6036641e-06 -4.7384759e-06 -8.6538825e-07 -337.65393 0 1138900 -337.65393 -337.65393 -3.4323725e-09 -2.7537426e-09 -6.7847087e-09 -7.5866629e-10 -337.65393 0 1139000 -337.65393 -337.65393 7.0083743e-10 -4.6064279e-10 2.18179e-09 3.8136506e-10 -337.65393 0 1139019 -337.65393 -337.65393 6.7300793e-10 6.0444716e-10 6.297987e-10 7.8477791e-10 -337.65393 0 Loop time of 50.634 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.653699027 -337.653927727 -337.653927727 Force two-norm initial, final = 0.255345 2.27812e-12 Force max component initial, final = 0.22909 9.34332e-13 Final line search alpha, max atom move = 1 9.34332e-13 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.972 | 46.972 | 46.972 | 0.0 | 92.77 Neigh | 0.30962 | 0.30962 | 0.30962 | 0.0 | 0.61 Comm | 1.1299 | 1.1299 | 1.1299 | 0.0 | 2.23 Output | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.00 Modify | 0.019896 | 0.019896 | 0.019896 | 0.0 | 0.04 Other | | 2.202 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1139019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139019 -337.64936 -337.64936 6.3156372 -14.017801 0.19942189 32.765291 -337.64936 0 1139100 -337.64938 -337.64938 1.5430788 2.6743501 -1.1301824 3.0850686 -337.64938 0 1139200 -337.64938 -337.64938 -0.36968544 -1.2615888 -1.0275048 1.1800372 -337.64938 0 1139300 -337.64938 -337.64938 -0.37545355 -0.15118213 0.32280163 -1.2979802 -337.64938 0 1139400 -337.64938 -337.64938 -0.018795099 1.2395339 0.10120078 -1.3971199 -337.64938 0 1139500 -337.64938 -337.64938 -0.018390933 -0.023828701 -0.16109611 0.12975201 -337.64938 0 1139600 -337.64938 -337.64938 -0.21481741 -0.27284485 -0.14657159 -0.22503578 -337.64938 0 1139700 -337.64938 -337.64938 -0.0031202894 0.0067900911 -0.014582062 -0.0015688975 -337.64938 0 1139800 -337.64938 -337.64938 -0.0012898483 -0.0024051602 -0.0011138228 -0.00035056178 -337.64938 0 1139900 -337.64938 -337.64938 -5.4147606e-05 5.6695404e-05 -3.9961681e-05 -0.00017917654 -337.64938 0 1140000 -337.64938 -337.64938 2.8076033e-05 5.6474314e-05 2.9267183e-05 -1.5133966e-06 -337.64938 0 1140100 -337.64938 -337.64938 2.1675422e-08 1.0291588e-06 1.2284889e-06 -2.1926214e-06 -337.64938 0 1140200 -337.64938 -337.64938 -3.885476e-09 -9.0841883e-09 4.0636033e-09 -6.6358429e-09 -337.64938 0 1140216 -337.64938 -337.64938 7.601906e-09 7.491817e-09 7.6901446e-09 7.6237565e-09 -337.64938 0 Loop time of 43.59 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.649363525 -337.649381403 -337.649381403 Force two-norm initial, final = 0.0460664 1.6643e-11 Force max component initial, final = 0.0390129 9.15656e-12 Final line search alpha, max atom move = 1 9.15656e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.721 | 40.721 | 40.721 | 0.0 | 93.42 Neigh | 0.10448 | 0.10448 | 0.10448 | 0.0 | 0.24 Comm | 0.79622 | 0.79622 | 0.79622 | 0.0 | 1.83 Output | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.00 Modify | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.04 Other | | 1.948 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 1140216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140216 -337.66679 -337.66679 -23.652719 47.829253 7.3590456 -126.14646 -337.66679 0 1140300 -337.66689 -337.66689 -3.240664 -2.1458064 -2.4349189 -5.1412667 -337.66689 0 1140400 -337.66689 -337.66689 5.2449612 5.4173702 5.8768125 4.440701 -337.66689 0 1140500 -337.6669 -337.6669 -0.37001981 -0.15877289 0.16170332 -1.1129899 -337.6669 0 1140600 -337.6669 -337.6669 -0.053244177 -0.064079909 -0.15169048 0.056037856 -337.6669 0 1140700 -337.6669 -337.6669 -0.18012563 -0.096476016 -0.23850779 -0.20539308 -337.6669 0 1140800 -337.6669 -337.6669 -0.0031642938 -0.015752263 0.015939035 -0.0096796532 -337.6669 0 1140900 -337.6669 -337.6669 -0.0043761254 0.0021845767 -0.013445306 -0.0018676469 -337.6669 0 1141000 -337.6669 -337.6669 2.1465476e-05 1.4488298e-05 1.4475347e-05 3.5432782e-05 -337.6669 0 1141100 -337.6669 -337.6669 -9.4848495e-09 -6.165839e-08 4.6005308e-08 -1.2801467e-08 -337.6669 0 1141200 -337.6669 -337.6669 2.7132664e-09 4.4297856e-09 7.0268287e-10 3.0073307e-09 -337.6669 0 1141276 -337.6669 -337.6669 2.0278942e-09 2.9260448e-09 -4.8703014e-10 3.644668e-09 -337.6669 0 Loop time of 38.8757 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.666790041 -337.666895488 -337.666895488 Force two-norm initial, final = 0.166554 5.73091e-12 Force max component initial, final = 0.150202 4.33976e-12 Final line search alpha, max atom move = 1 4.33976e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.198 | 36.198 | 36.198 | 0.0 | 93.11 Neigh | 0.28274 | 0.28274 | 0.28274 | 0.0 | 0.73 Comm | 0.67742 | 0.67742 | 0.67742 | 0.0 | 1.74 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.03944 | 0.03944 | 0.03944 | 0.0 | 0.10 Other | | 1.677 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141276 -337.70572 -337.70572 -51.524645 109.6241 14.740041 -278.93808 -337.70572 0 1141300 -337.70614 -337.70614 18.254521 -0.50690993 52.868453 2.4020208 -337.70614 0 1141400 -337.7062 -337.7062 0.21902625 0.29905603 0.75878091 -0.4007582 -337.7062 0 1141500 -337.7062 -337.7062 -0.28807537 0.028254424 -0.43746945 -0.45501109 -337.7062 0 1141600 -337.7062 -337.7062 0.57063313 1.2457998 -0.14287705 0.60897665 -337.7062 0 1141700 -337.7062 -337.7062 0.013699865 -0.049056184 0.12541112 -0.035255342 -337.7062 0 1141800 -337.7062 -337.7062 0.069563747 0.032843116 0.12894234 0.046905782 -337.7062 0 1141900 -337.7062 -337.7062 0.010065063 0.028227346 -0.0036707292 0.0056385721 -337.7062 0 1142000 -337.7062 -337.7062 0.0069312877 -0.0011118952 -0.00019035163 0.02209611 -337.7062 0 1142074 -337.7062 -337.7062 0.0019705902 -0.0027306319 0.0003600064 0.0082823963 -337.7062 0 Loop time of 29.652 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.705718935 -337.706198446 -337.706198446 Force two-norm initial, final = 0.36885 1.05131e-05 Force max component initial, final = 0.332115 9.86176e-06 Final line search alpha, max atom move = 1 9.86176e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.194 | 27.194 | 27.194 | 0.0 | 91.71 Neigh | 0.66612 | 0.66612 | 0.66612 | 0.0 | 2.25 Comm | 0.61182 | 0.61182 | 0.61182 | 0.0 | 2.06 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.06 Other | | 1.161 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142074 -337.76559 -337.76559 -78.903474 165.8391 22.922989 -425.47251 -337.76559 0 1142100 -337.76657 -337.76657 -15.56385 -2.9559537 -31.660717 -12.074879 -337.76657 0 1142200 -337.76669 -337.76669 0.84638883 -2.6435155 4.0100008 1.1726812 -337.76669 0 1142300 -337.7667 -337.7667 -0.043621186 -0.25554591 0.46856309 -0.34388075 -337.7667 0 1142400 -337.7667 -337.7667 0.017285026 0.28963428 0.23977805 -0.47755725 -337.7667 0 1142500 -337.7667 -337.7667 0.23272052 0.1638753 0.33292343 0.20136283 -337.7667 0 1142600 -337.7667 -337.7667 0.017011521 0.024967137 -0.013552894 0.039620319 -337.7667 0 1142700 -337.7667 -337.7667 -0.0073145587 -0.030865478 0.0014328777 0.0074889239 -337.7667 0 1142792 -337.7667 -337.7667 -5.6969721e-06 -7.1413095e-05 -5.3966425e-05 0.0001082886 -337.7667 0 Loop time of 27.1644 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.765588311 -337.766704747 -337.766704747 Force two-norm initial, final = 0.561836 7.20451e-07 Force max component initial, final = 0.506536 1.79017e-07 Final line search alpha, max atom move = 1 1.79017e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.565 | 24.565 | 24.565 | 0.0 | 90.43 Neigh | 0.98061 | 0.98061 | 0.98061 | 0.0 | 3.61 Comm | 0.57107 | 0.57107 | 0.57107 | 0.0 | 2.10 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 0.01 Other | | 1.046 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 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 : 1142792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142792 -337.84546 -337.84546 -103.35589 215.31683 34.310094 -559.6946 -337.84546 0 1142800 -337.84678 -337.84678 -8.9614009 14.927796 50.633615 -92.445613 -337.84678 0 1142900 -337.84738 -337.84738 15.274367 30.009317 0.823267 14.990516 -337.84738 0 1143000 -337.84742 -337.84742 0.2149127 0.40906786 0.38160326 -0.14593301 -337.84742 0 1143100 -337.84742 -337.84742 0.52440807 0.98091187 0.56538893 0.026923412 -337.84742 0 1143200 -337.84742 -337.84742 0.039586494 0.11553439 0.049148684 -0.045923588 -337.84742 0 1143300 -337.84742 -337.84742 -0.038143709 -0.04728927 -0.025660704 -0.041481154 -337.84742 0 1143325 -337.84742 -337.84742 -0.011576745 -0.0029087066 0.013196936 -0.045018466 -337.84742 0 Loop time of 20.5426 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.845456424 -337.84742046 -337.84742046 Force two-norm initial, final = 0.738209 6.13459e-05 Force max component initial, final = 0.666231 5.35925e-05 Final line search alpha, max atom move = 1 5.35925e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.053 | 18.053 | 18.053 | 0.0 | 87.88 Neigh | 1.1312 | 1.1312 | 1.1312 | 0.0 | 5.51 Comm | 0.4014 | 0.4014 | 0.4014 | 0.0 | 1.95 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.09 Other | | 0.9394 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 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 : 1143325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143325 -337.9439 -337.9439 -125.54205 255.07541 47.657035 -679.3586 -337.9439 0 1143400 -337.94679 -337.94679 -13.183682 -36.768251 4.4196756 -7.2024697 -337.94679 0 1143500 -337.94685 -337.94685 0.46170203 -1.6921787 -2.1436077 5.2208924 -337.94685 0 1143600 -337.94685 -337.94685 -1.3585169 -2.9718035 -1.7928091 0.68906202 -337.94685 0 1143700 -337.94686 -337.94686 0.24807881 -0.044445915 -0.3963372 1.1850195 -337.94686 0 1143800 -337.94686 -337.94686 0.0089701648 0.067753072 -0.2329801 0.19213752 -337.94686 0 1143900 -337.94686 -337.94686 0.02100982 -0.17659936 0.13257664 0.10705217 -337.94686 0 1144000 -337.94686 -337.94686 0.059604465 0.024420919 0.1272548 0.027137673 -337.94686 0 1144038 -337.94686 -337.94686 0.0062685277 -0.0042407241 0.0055385044 0.017507803 -337.94686 0 Loop time of 27.1637 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.943900298 -337.946855657 -337.946855657 Force two-norm initial, final = 0.894023 3.10859e-05 Force max component initial, final = 0.808515 2.08388e-05 Final line search alpha, max atom move = 1 2.08388e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.214 | 24.214 | 24.214 | 0.0 | 89.14 Neigh | 1.2625 | 1.2625 | 1.2625 | 0.0 | 4.65 Comm | 0.6037 | 0.6037 | 0.6037 | 0.0 | 2.22 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.01 Other | | 1.082 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1144038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144038 -338.05885 -338.05885 -145.66861 282.06004 63.382616 -782.44849 -338.05885 0 1144100 -338.06265 -338.06265 18.068691 6.8897907 35.372258 11.944024 -338.06265 0 1144200 -338.06284 -338.06284 -17.090786 -33.579173 -17.3055 -0.38768615 -338.06284 0 1144300 -338.06286 -338.06286 -0.0017590659 -0.78561411 -0.99324615 1.7735831 -338.06286 0 1144400 -338.06286 -338.06286 0.54817892 0.11512405 1.7883879 -0.2589752 -338.06286 0 1144500 -338.06286 -338.06286 -0.18714671 -0.14920649 -0.0027461587 -0.40948749 -338.06286 0 1144600 -338.06286 -338.06286 -0.015915587 -0.013264268 0.0031976969 -0.037680189 -338.06286 0 1144700 -338.06286 -338.06286 -0.0066157932 0.0092935334 -0.012639373 -0.016501539 -338.06286 0 1144800 -338.06286 -338.06286 -0.00032957161 -9.9379188e-05 -0.00070398816 -0.00018534747 -338.06286 0 1144848 -338.06286 -338.06286 2.0127298e-06 6.6347939e-06 9.9123672e-06 -1.0508972e-05 -338.06286 0 Loop time of 31.161 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.058854641 -338.062858076 -338.062858076 Force two-norm initial, final = 1.02574 1.90451e-08 Force max component initial, final = 0.930987 1.25059e-08 Final line search alpha, max atom move = 1 1.25059e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.543 | 27.543 | 27.543 | 0.0 | 88.39 Neigh | 1.6127 | 1.6127 | 1.6127 | 0.0 | 5.18 Comm | 0.6825 | 0.6825 | 0.6825 | 0.0 | 2.19 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.01 Other | | 1.32 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 144 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 : 1144848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144848 -338.18747 -338.18747 -160.84856 293.30999 82.39852 -858.2542 -338.18747 0 1144900 -338.19209 -338.19209 -40.303892 -32.046339 -80.285569 -8.579768 -338.19209 0 1145000 -338.19242 -338.19242 -12.995935 -11.369298 -23.710366 -3.9081414 -338.19242 0 1145100 -338.19243 -338.19243 -2.4943418 -2.0428966 -1.4912166 -3.9489122 -338.19243 0 1145200 -338.19243 -338.19243 0.15952354 0.10630566 -0.065808525 0.43807347 -338.19243 0 1145300 -338.19243 -338.19243 -0.19007761 -0.20355306 -0.28497619 -0.081703592 -338.19243 0 1145400 -338.19243 -338.19243 0.030995984 0.10226096 0.05403116 -0.063304166 -338.19243 0 1145500 -338.19243 -338.19243 0.05014147 0.0080112231 0.05317463 0.089238556 -338.19243 0 1145600 -338.19243 -338.19243 -0.0026756078 -0.0060694484 -0.0032266152 0.0012692401 -338.19243 0 1145634 -338.19243 -338.19243 -4.5628714e-05 -9.5181438e-06 -2.8127208e-05 -9.9240791e-05 -338.19243 0 Loop time of 29.6365 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.187470019 -338.192429767 -338.192429767 Force two-norm initial, final = 1.12062 2.2116e-07 Force max component initial, final = 1.02091 1.1807e-07 Final line search alpha, max atom move = 1 1.1807e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.636 | 26.636 | 26.636 | 0.0 | 89.88 Neigh | 1.0202 | 1.0202 | 1.0202 | 0.0 | 3.44 Comm | 0.56987 | 0.56987 | 0.56987 | 0.0 | 1.92 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.08 Other | | 1.387 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1145634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145634 -338.32586 -338.32586 -172.89573 284.09148 106.21604 -908.9947 -338.32586 0 1145700 -338.33135 -338.33135 31.2178 44.381741 10.033782 39.237878 -338.33135 0 1145800 -338.33155 -338.33155 0.23912804 -3.2254882 4.1971455 -0.25427318 -338.33155 0 1145900 -338.33155 -338.33155 0.62301561 0.92244538 0.13360801 0.81299346 -338.33155 0 1146000 -338.33155 -338.33155 -0.15019116 -0.63347022 0.36983294 -0.1869362 -338.33155 0 1146049 -338.33155 -338.33155 -0.019847606 -0.059217914 0.00086757151 -0.0011924761 -338.33155 0 Loop time of 16.1447 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 = -338.325861291 -338.331554854 -338.331554854 Force two-norm initial, final = 1.17973 8.26482e-05 Force max component initial, final = 1.08095 7.03814e-05 Final line search alpha, max atom move = 1 7.03814e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 87.43 Neigh | 1.0656 | 1.0656 | 1.0656 | 0.0 | 6.60 Comm | 0.40313 | 0.40313 | 0.40313 | 0.0 | 2.50 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.5595 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1146049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146049 -338.46898 -338.46898 -177.65619 254.75339 133.56493 -921.2869 -338.46898 0 1146100 -338.47479 -338.47479 -12.920256 -27.282828 -0.12120902 -11.356732 -338.47479 0 1146200 -338.47501 -338.47501 -1.5141766 -0.45337737 -0.29332681 -3.7958255 -338.47501 0 1146300 -338.47501 -338.47501 -3.4124432 -3.5366996 -3.7532759 -2.947354 -338.47501 0 1146400 -338.47501 -338.47501 0.21661158 0.18330982 0.20359297 0.26293194 -338.47501 0 1146500 -338.47501 -338.47501 -0.2272339 -0.14903727 -0.40200376 -0.13066068 -338.47501 0 1146600 -338.47501 -338.47501 0.0064007403 0.03081375 -0.01092528 -0.00068624946 -338.47501 0 1146700 -338.47501 -338.47501 -0.003936693 -0.0047870796 -0.00080939528 -0.0062136042 -338.47501 0 1146777 -338.47501 -338.47501 0.0015839247 0.0016270671 0.0013679889 0.0017567181 -338.47501 0 Loop time of 27.6197 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.468976578 -338.475011583 -338.475011583 Force two-norm initial, final = 1.1892 3.66383e-06 Force max component initial, final = 1.09524 2.08892e-06 Final line search alpha, max atom move = 1 2.08892e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.687 | 24.687 | 24.687 | 0.0 | 89.38 Neigh | 0.99634 | 0.99634 | 0.99634 | 0.0 | 3.61 Comm | 0.55525 | 0.55525 | 0.55525 | 0.0 | 2.01 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.01 Other | | 1.379 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1146777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146777 -338.6106 -338.6106 -173.42681 206.81865 166.31166 -893.41073 -338.6106 0 1146800 -338.61558 -338.61558 -44.455291 -7.2922958 -87.942803 -38.130775 -338.61558 0 1146900 -338.61641 -338.61641 9.4499947 23.265448 6.3790108 -1.2944746 -338.61641 0 1147000 -338.61645 -338.61645 0.14635114 -1.2526671 0.47865155 1.213069 -338.61645 0 1147100 -338.61646 -338.61646 -0.58830337 -2.0385237 -1.2682524 1.541866 -338.61646 0 1147200 -338.61646 -338.61646 0.005596461 0.0016733606 -0.026878537 0.04199456 -338.61646 0 1147300 -338.61646 -338.61646 -0.0022305632 0.0033983338 -0.0019631199 -0.0081269035 -338.61646 0 1147400 -338.61646 -338.61646 -0.0002685791 -0.0023537883 -0.0002625344 0.0018105854 -338.61646 0 1147455 -338.61646 -338.61646 -0.00083479675 -0.00085041046 0.00024210633 -0.0018960861 -338.61646 0 Loop time of 26.1166 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.610597151 -338.616455492 -338.616455492 Force two-norm initial, final = 1.14926 2.7729e-06 Force max component initial, final = 1.06178 2.25401e-06 Final line search alpha, max atom move = 1 2.25401e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.361 | 23.361 | 23.361 | 0.0 | 89.45 Neigh | 1.1409 | 1.1409 | 1.1409 | 0.0 | 4.37 Comm | 0.49619 | 0.49619 | 0.49619 | 0.0 | 1.90 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 1.116 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1147455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147455 -338.74353 -338.74353 -159.19512 139.01791 204.49452 -821.0978 -338.74353 0 1147500 -338.74839 -338.74839 -94.166038 -21.796733 -155.24847 -105.45291 -338.74839 0 1147600 -338.74865 -338.74865 -0.63732149 2.6338909 2.6467962 -7.1926515 -338.74865 0 1147700 -338.74865 -338.74865 0.32049382 1.5314277 -0.076491977 -0.4934543 -338.74865 0 1147800 -338.74866 -338.74866 0.67345143 1.0625167 0.53021066 0.42762697 -338.74866 0 1147900 -338.74866 -338.74866 0.2067347 0.26004688 0.17552665 0.18463056 -338.74866 0 1148000 -338.74866 -338.74866 0.078955923 0.11660902 0.11237081 0.0078879358 -338.74866 0 1148100 -338.74866 -338.74866 0.0071706148 0.049788597 0.010626058 -0.038902811 -338.74866 0 1148200 -338.74866 -338.74866 0.001124786 0.0002154365 0.0020555534 0.0011033681 -338.74866 0 1148300 -338.74866 -338.74866 6.5113152e-06 4.5375608e-06 6.8730075e-06 8.1233773e-06 -338.74866 0 1148400 -338.74866 -338.74866 3.2867843e-09 4.2374564e-09 3.7038166e-09 1.9190798e-09 -338.74866 0 1148500 -338.74866 -338.74866 -6.0741062e-10 1.5500674e-09 -1.6515701e-09 -1.7207292e-09 -338.74866 0 1148568 -338.74866 -338.74866 3.5025388e-09 5.4718155e-09 2.9487777e-09 2.0870233e-09 -338.74866 0 Loop time of 41.8835 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.74353162 -338.748655259 -338.748655259 Force two-norm initial, final = 1.05807 8.26516e-12 Force max component initial, final = 0.975568 6.49845e-12 Final line search alpha, max atom move = 1 6.49845e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.18 | 38.18 | 38.18 | 0.0 | 91.16 Neigh | 0.94326 | 0.94326 | 0.94326 | 0.0 | 2.25 Comm | 0.8721 | 0.8721 | 0.8721 | 0.0 | 2.08 Output | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.00 Modify | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 0.01 Other | | 1.884 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 1148568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148568 -338.86028 -338.86028 -138.88798 49.66019 243.91671 -710.24085 -338.86028 0 1148600 -338.86375 -338.86375 -27.594267 -7.3457485 -40.363161 -35.073893 -338.86375 0 1148700 -338.86422 -338.86422 1.0592883 1.0294696 1.8403691 0.30802627 -338.86422 0 1148800 -338.86422 -338.86422 -0.25729528 -0.47832495 -0.27169207 -0.021868813 -338.86422 0 1148900 -338.86422 -338.86422 -0.24175188 -0.19713494 0.0024830438 -0.53060374 -338.86422 0 1149000 -338.86422 -338.86422 -0.017528696 -0.091970706 0.11429592 -0.074911303 -338.86422 0 1149100 -338.86422 -338.86422 0.00032029304 9.5129386e-05 0.00042589786 0.00043985186 -338.86422 0 1149200 -338.86422 -338.86422 -0.00060790214 -0.00058332985 -0.00056608179 -0.00067429478 -338.86422 0 1149300 -338.86422 -338.86422 4.5558494e-06 2.8637712e-05 -1.9342373e-05 4.3722088e-06 -338.86422 0 1149357 -338.86422 -338.86422 3.1754804e-08 4.1566891e-08 3.6262123e-08 1.7435397e-08 -338.86422 0 Loop time of 29.8186 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.860278321 -338.864218639 -338.864218639 Force two-norm initial, final = 0.928073 7.00645e-11 Force max component initial, final = 0.843645 4.93597e-11 Final line search alpha, max atom move = 1 4.93597e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.156 | 27.156 | 27.156 | 0.0 | 91.07 Neigh | 0.81544 | 0.81544 | 0.81544 | 0.0 | 2.73 Comm | 0.55377 | 0.55377 | 0.55377 | 0.0 | 1.86 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.08 Other | | 1.27 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149357 -338.95403 -338.95403 -111.40026 -52.439904 282.09521 -563.85609 -338.95403 0 1149400 -338.95641 -338.95641 -9.4145694 -16.491233 -8.3541641 -3.3983113 -338.95641 0 1149500 -338.95658 -338.95658 4.8968782 3.2644281 17.149636 -5.7234294 -338.95658 0 1149600 -338.95659 -338.95659 0.81512004 0.36627787 2.0861747 -0.0070924491 -338.95659 0 1149700 -338.95659 -338.95659 0.60202404 1.0554492 -0.98487843 1.7355013 -338.95659 0 1149800 -338.95659 -338.95659 0.067005687 0.19309551 0.080766579 -0.072845028 -338.95659 0 1149900 -338.95659 -338.95659 -0.061805539 -0.031479553 -0.012901506 -0.14103556 -338.95659 0 1150000 -338.95659 -338.95659 -0.011027588 0.030422631 -0.061088463 -0.0024169322 -338.95659 0 1150100 -338.95659 -338.95659 0.019035779 0.013082346 0.028396918 0.015628073 -338.95659 0 1150200 -338.95659 -338.95659 -0.0031043736 -0.0052411247 -0.0060302472 0.0019582511 -338.95659 0 1150300 -338.95659 -338.95659 0.0001226574 0.00013591817 0.00011229624 0.00011975779 -338.95659 0 1150400 -338.95659 -338.95659 -5.7961325e-07 -5.3103289e-07 -4.4362382e-07 -7.6418304e-07 -338.95659 0 1150500 -338.95659 -338.95659 -1.0694534e-08 -1.1150839e-08 -1.3059648e-08 -7.8731141e-09 -338.95659 0 1150552 -338.95659 -338.95659 -2.6188309e-08 -3.9116272e-08 -1.8223569e-08 -2.1225085e-08 -338.95659 0 Loop time of 44.6842 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.954028459 -338.956587584 -338.956587584 Force two-norm initial, final = 0.777441 5.90293e-11 Force max component initial, final = 0.669626 4.64471e-11 Final line search alpha, max atom move = 1 4.64471e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.951 | 40.951 | 40.951 | 0.0 | 91.64 Neigh | 0.94698 | 0.94698 | 0.94698 | 0.0 | 2.12 Comm | 0.87124 | 0.87124 | 0.87124 | 0.0 | 1.95 Output | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.00 Modify | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.01 Other | | 1.912 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150552 -339.01989 -339.01989 -77.568183 -161.34501 316.63505 -387.99459 -339.01989 0 1150600 -339.02113 -339.02113 -36.743054 -26.402946 -33.928128 -49.898087 -339.02113 0 1150700 -339.02121 -339.02121 -2.0545275 0.43536153 -7.359656 0.76071192 -339.02121 0 1150800 -339.02121 -339.02121 0.32847557 1.3782959 0.67062353 -1.0634927 -339.02121 0 1150900 -339.02121 -339.02121 0.11911414 -0.059907144 0.096834619 0.32041493 -339.02121 0 1151000 -339.02121 -339.02121 -0.0054956946 0.020116737 -0.19908238 0.16247856 -339.02121 0 1151100 -339.02121 -339.02121 -0.020051768 -0.038205433 -0.034436797 0.012486927 -339.02121 0 1151200 -339.02121 -339.02121 0.0091477044 0.011185583 0.0093192103 0.0069383199 -339.02121 0 1151300 -339.02121 -339.02121 -0.0012655042 -0.0073817564 0.00059158537 0.0029936584 -339.02121 0 1151400 -339.02121 -339.02121 -6.7320524e-08 -1.3766309e-06 1.0994327e-06 7.5236592e-08 -339.02121 0 1151500 -339.02121 -339.02121 -4.0983358e-08 -2.9752408e-08 1.8395937e-08 -1.115936e-07 -339.02121 0 1151574 -339.02121 -339.02121 -5.2784907e-09 -5.1607473e-09 -1.6956689e-09 -8.9790557e-09 -339.02121 0 Loop time of 38.0088 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.019892085 -339.021209616 -339.021209616 Force two-norm initial, final = 0.64038 1.33813e-11 Force max component initial, final = 0.460701 1.06635e-11 Final line search alpha, max atom move = 1 1.06635e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.731 | 34.731 | 34.731 | 0.0 | 91.38 Neigh | 0.84588 | 0.84588 | 0.84588 | 0.0 | 2.23 Comm | 0.76743 | 0.76743 | 0.76743 | 0.0 | 2.02 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0026367 | 0.0026367 | 0.0026367 | 0.0 | 0.01 Other | | 1.662 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1151574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151574 -339.05605 -339.05605 -42.573416 -261.07688 344.50404 -211.14741 -339.05605 0 1151600 -339.0565 -339.0565 7.6678318 -11.7139 14.36162 20.355776 -339.0565 0 1151700 -339.05654 -339.05654 0.32673476 0.88667674 -1.2985053 1.3920329 -339.05654 0 1151800 -339.05654 -339.05654 0.49096467 -0.14963915 1.3452498 0.27728333 -339.05654 0 1151900 -339.05654 -339.05654 0.50886686 0.7789272 0.00031670843 0.74735668 -339.05654 0 1152000 -339.05654 -339.05654 -0.10357989 -0.090337461 -0.1950613 -0.025340913 -339.05654 0 1152100 -339.05654 -339.05654 0.019626467 0.072151793 0.050447842 -0.063720233 -339.05654 0 1152200 -339.05654 -339.05654 0.045679608 0.086066516 0.08152746 -0.030555151 -339.05654 0 1152212 -339.05654 -339.05654 -0.0090660264 -0.013537532 -0.018247554 0.0045870068 -339.05654 0 Loop time of 23.7908 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.05604793 -339.056542529 -339.056542529 Force two-norm initial, final = 0.57652 3.72933e-05 Force max component initial, final = 0.409022 2.16563e-05 Final line search alpha, max atom move = 1 2.16563e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 91.99 Neigh | 0.38857 | 0.38857 | 0.38857 | 0.0 | 1.63 Comm | 0.49161 | 0.49161 | 0.49161 | 0.0 | 2.07 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 1.023 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 39 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 : 1152212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152212 -339.06416 -339.06416 -7.8727763 -338.61039 358.90112 -43.909056 -339.06416 0 1152300 -339.06434 -339.06434 -1.3766057 -1.4003868 -2.5453819 -0.18404854 -339.06434 0 1152400 -339.06434 -339.06434 -1.0402347 -2.0263323 -1.3508564 0.25648469 -339.06434 0 1152500 -339.06434 -339.06434 0.10396724 0.98307073 -0.10682193 -0.56434706 -339.06434 0 1152600 -339.06434 -339.06434 0.07027638 -0.037151654 0.15420294 0.093777854 -339.06434 0 1152700 -339.06434 -339.06434 -0.014948217 -0.0007678733 -0.065306707 0.021229929 -339.06434 0 1152800 -339.06434 -339.06434 -0.037380391 -0.008647684 -0.051349499 -0.052143989 -339.06434 0 1152900 -339.06434 -339.06434 -5.7458767e-06 -9.6588521e-05 8.8797836e-05 -9.4469445e-06 -339.06434 0 1153000 -339.06434 -339.06434 -9.7791597e-09 -1.0685158e-08 -3.3878557e-08 1.5226236e-08 -339.06434 0 1153042 -339.06434 -339.06434 2.1924268e-09 -3.9778102e-11 -4.1420699e-09 1.0759128e-08 -339.06434 0 Loop time of 30.2428 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.064159768 -339.064339718 -339.064339718 Force two-norm initial, final = 0.588558 1.72536e-11 Force max component initial, final = 0.42609 1.27738e-11 Final line search alpha, max atom move = 1 1.27738e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.4 | 28.4 | 28.4 | 0.0 | 93.91 Neigh | 0.10056 | 0.10056 | 0.10056 | 0.0 | 0.33 Comm | 0.34858 | 0.34858 | 0.34858 | 0.0 | 1.15 Output | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.07 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.01 Other | | 1.37 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153042 -339.049 -339.049 18.658085 -393.66128 356.84462 92.790919 -339.049 0 1153100 -339.04924 -339.04924 10.267934 14.318468 5.4344219 11.050912 -339.04924 0 1153200 -339.04924 -339.04924 -1.3789218 -0.5064702 -1.8957846 -1.7345107 -339.04924 0 1153300 -339.04924 -339.04924 0.41961275 0.97211526 -0.17206165 0.45878463 -339.04924 0 1153400 -339.04924 -339.04924 0.024110867 0.0019543873 -0.02684484 0.097223053 -339.04924 0 1153500 -339.04924 -339.04924 0.15892812 0.061969727 0.18511376 0.22970087 -339.04924 0 1153600 -339.04924 -339.04924 0.047433289 0.030727301 0.0022081274 0.10936444 -339.04924 0 1153700 -339.04924 -339.04924 0.043532277 -0.011257249 0.054034728 0.087819352 -339.04924 0 1153713 -339.04924 -339.04924 -0.028240466 -0.016677365 0.038897464 -0.1069415 -339.04924 0 Loop time of 24.5159 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.048996746 -339.049242929 -339.049242929 Force two-norm initial, final = 0.641358 0.000141722 Force max component initial, final = 0.467359 0.000126958 Final line search alpha, max atom move = 1 0.000126958 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 93.06 Neigh | 0.2138 | 0.2138 | 0.2138 | 0.0 | 0.87 Comm | 0.44684 | 0.44684 | 0.44684 | 0.0 | 1.82 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.07 Other | | 1.022 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 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 : 1153713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153713 -339.01715 -339.01715 40.030732 -417.48754 340.36704 197.21269 -339.01715 0 1153800 -339.01762 -339.01762 1.5944989 3.4970753 -3.2475308 4.5339522 -339.01762 0 1153900 -339.01762 -339.01762 0.11091832 -0.55838157 0.62769186 0.26344466 -339.01762 0 1154000 -339.01762 -339.01762 0.36157839 1.0915939 1.0777453 -1.0846041 -339.01762 0 1154100 -339.01762 -339.01762 0.19800695 0.1664204 0.27439649 0.15320396 -339.01762 0 1154200 -339.01762 -339.01762 -0.011627044 -0.02332136 -0.025726639 0.014166869 -339.01762 0 1154300 -339.01762 -339.01762 -0.044594986 -0.04333673 -0.046953154 -0.043495075 -339.01762 0 1154400 -339.01762 -339.01762 -0.024621486 -0.013756929 -0.089887632 0.029780103 -339.01762 0 1154500 -339.01762 -339.01762 0.00020091309 0.00031131646 0.00010654621 0.00018487661 -339.01762 0 1154600 -339.01762 -339.01762 3.1383529e-07 1.990946e-07 2.5068914e-07 4.9172212e-07 -339.01762 0 1154690 -339.01762 -339.01762 4.2894777e-08 2.6463583e-08 8.8268205e-08 1.3952542e-08 -339.01762 0 Loop time of 36.0462 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.017150089 -339.017623311 -339.017623311 Force two-norm initial, final = 0.684698 1.13831e-10 Force max component initial, final = 0.495658 1.04766e-10 Final line search alpha, max atom move = 1 1.04766e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.147 | 33.147 | 33.147 | 0.0 | 91.96 Neigh | 0.65789 | 0.65789 | 0.65789 | 0.0 | 1.83 Comm | 0.61472 | 0.61472 | 0.61472 | 0.0 | 1.71 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.022893 | 0.022893 | 0.022893 | 0.0 | 0.06 Other | | 1.603 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1154690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154690 -338.97587 -338.97587 49.181908 -411.49677 308.71601 250.32649 -338.97587 0 1154700 -338.97639 -338.97639 -12.823428 -12.223136 -18.264856 -7.9822935 -338.97639 0 1154800 -338.97651 -338.97651 -0.96602372 -2.5187811 -0.29319819 -0.086091883 -338.97651 0 1154900 -338.97651 -338.97651 0.27163672 1.3575819 -0.56610466 0.023432926 -338.97651 0 1155000 -338.97651 -338.97651 0.022838934 -0.022144731 0.27059077 -0.17992924 -338.97651 0 1155100 -338.97651 -338.97651 0.0063536491 0.021522542 0.025237873 -0.027699467 -338.97651 0 1155185 -338.97651 -338.97651 -0.0055689938 -0.004111892 -0.0016239305 -0.010971159 -338.97651 0 Loop time of 18.4543 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.975865879 -338.976511271 -338.976511271 Force two-norm initial, final = 0.685369 1.72231e-05 Force max component initial, final = 0.488572 1.30249e-05 Final line search alpha, max atom move = 1 1.30249e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.819 | 16.819 | 16.819 | 0.0 | 91.14 Neigh | 0.47836 | 0.47836 | 0.47836 | 0.0 | 2.59 Comm | 0.2308 | 0.2308 | 0.2308 | 0.0 | 1.25 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.9243 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1155185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155185 -338.93196 -338.93196 52.795227 -377.2404 266.48715 269.13893 -338.93196 0 1155200 -338.93253 -338.93253 32.365014 87.461794 -20.361514 29.994764 -338.93253 0 1155300 -338.93263 -338.93263 -4.6611525 -7.6081132 2.410053 -8.7853973 -338.93263 0 1155400 -338.93263 -338.93263 -0.13843237 -0.36350908 -1.6684265 1.6166385 -338.93263 0 1155500 -338.93263 -338.93263 0.17519413 0.607004 -0.17230766 0.090886058 -338.93263 0 1155600 -338.93263 -338.93263 -0.044313596 0.010011978 0.009577505 -0.15253027 -338.93263 0 1155700 -338.93263 -338.93263 -0.033762341 -0.056682149 -0.052399352 0.007794478 -338.93263 0 1155765 -338.93263 -338.93263 0.0088010709 0.0015785048 0.0033985591 0.021426149 -338.93263 0 Loop time of 21.7292 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931957252 -338.932633823 -338.932633823 Force two-norm initial, final = 0.642148 3.28624e-05 Force max component initial, final = 0.44793 2.54387e-05 Final line search alpha, max atom move = 1 2.54387e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 90.80 Neigh | 0.60311 | 0.60311 | 0.60311 | 0.0 | 2.78 Comm | 0.52389 | 0.52389 | 0.52389 | 0.0 | 2.41 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.10 Other | | 0.8506 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155765 -338.89122 -338.89122 52.159533 -316.6261 218.44187 254.66283 -338.89122 0 1155800 -338.89175 -338.89175 -19.020293 2.7002747 -42.021665 -17.739489 -338.89175 0 1155900 -338.89178 -338.89178 1.4793301 2.6566037 0.34417671 1.4372099 -338.89178 0 1156000 -338.89178 -338.89178 0.0057589971 0.64245188 -0.13384166 -0.49133322 -338.89178 0 1156100 -338.89178 -338.89178 -0.012135502 -0.22885157 0.37155663 -0.17911156 -338.89178 0 1156200 -338.89178 -338.89178 -0.026294772 -0.042903887 -0.0051782728 -0.030802155 -338.89178 0 1156300 -338.89178 -338.89178 -0.0035695367 -0.0041241724 -0.0078100987 0.0012256612 -338.89178 0 1156339 -338.89178 -338.89178 0.0020158215 0.0030913445 -0.0026879555 0.0056440753 -338.89178 0 Loop time of 21.2762 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891221152 -338.891784879 -338.891784879 Force two-norm initial, final = 0.555261 1.04543e-05 Force max component initial, final = 0.375989 6.70168e-06 Final line search alpha, max atom move = 1 6.70168e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 91.97 Neigh | 0.49277 | 0.49277 | 0.49277 | 0.0 | 2.32 Comm | 0.41815 | 0.41815 | 0.41815 | 0.0 | 1.97 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.7968 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1156339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156339 -338.85817 -338.85817 40.838303 -244.26196 161.67955 205.09731 -338.85817 0 1156400 -338.85852 -338.85852 7.7476397 26.052608 3.2388298 -6.0485182 -338.85852 0 1156500 -338.85853 -338.85853 1.1877545 0.14366879 1.8035991 1.6159955 -338.85853 0 1156600 -338.85853 -338.85853 -0.53244326 -1.3695244 0.94610305 -1.1739084 -338.85853 0 1156700 -338.85853 -338.85853 -0.11738597 -0.42391527 -0.068994767 0.14075214 -338.85853 0 1156800 -338.85853 -338.85853 -0.090230328 -0.19740991 -0.086649598 0.013368527 -338.85853 0 1156900 -338.85853 -338.85853 -0.052300272 -0.023840226 -0.083038044 -0.050022545 -338.85853 0 1157000 -338.85853 -338.85853 -0.014689154 -0.033510724 -0.0044820672 -0.0060746724 -338.85853 0 1157100 -338.85853 -338.85853 -0.0038301117 -0.0067304386 -0.0043828419 -0.0003770546 -338.85853 0 1157200 -338.85853 -338.85853 -2.8793812e-06 6.9306653e-06 -2.6953353e-05 1.1384544e-05 -338.85853 0 1157300 -338.85853 -338.85853 -1.0049434e-07 2.2474634e-08 -2.2804408e-07 -9.591358e-08 -338.85853 0 1157400 -338.85853 -338.85853 2.7500964e-09 -1.8359251e-10 3.9080745e-09 4.5258072e-09 -338.85853 0 1157436 -338.85853 -338.85853 -4.7347971e-10 3.9000303e-09 -9.0435964e-10 -4.4161098e-09 -338.85853 0 Loop time of 40.1371 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.858167934 -338.858530294 -338.858530294 Force two-norm initial, final = 0.430995 8.74593e-12 Force max component initial, final = 0.290079 5.24409e-12 Final line search alpha, max atom move = 1 5.24409e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.356 | 37.356 | 37.356 | 0.0 | 93.07 Neigh | 0.39919 | 0.39919 | 0.39919 | 0.0 | 0.99 Comm | 0.53178 | 0.53178 | 0.53178 | 0.0 | 1.32 Output | 0.021058 | 0.021058 | 0.021058 | 0.0 | 0.05 Modify | 0.002795 | 0.002795 | 0.002795 | 0.0 | 0.01 Other | | 1.827 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157436 -338.83599 -338.83599 28.81114 -157.36167 103.09545 140.69963 -338.83599 0 1157500 -338.83615 -338.83615 -2.6701692 -5.7081084 -15.397705 13.095306 -338.83615 0 1157600 -338.83616 -338.83616 0.2944434 0.48597229 0.066475574 0.33088234 -338.83616 0 1157700 -338.83616 -338.83616 0.015401406 -0.10703173 0.11652474 0.036711212 -338.83616 0 1157800 -338.83616 -338.83616 0.013008169 0.015205601 0.010182501 0.013636405 -338.83616 0 1157900 -338.83616 -338.83616 6.9721687e-06 -0.00013514843 0.00018905087 -3.2985933e-05 -338.83616 0 1158000 -338.83616 -338.83616 2.4996716e-08 -3.7201069e-08 -2.6278327e-09 1.1481905e-07 -338.83616 0 1158046 -338.83616 -338.83616 2.6075539e-07 3.9669816e-07 3.6029739e-08 3.4953826e-07 -338.83616 0 Loop time of 22.4474 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.835990473 -338.836155801 -338.836155801 Force two-norm initial, final = 0.283402 6.30676e-10 Force max component initial, final = 0.186889 4.71217e-10 Final line search alpha, max atom move = 1 4.71217e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.688 | 20.688 | 20.688 | 0.0 | 92.16 Neigh | 0.22498 | 0.22498 | 0.22498 | 0.0 | 1.00 Comm | 0.48165 | 0.48165 | 0.48165 | 0.0 | 2.15 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.10 Other | | 1.031 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158046 -338.82666 -338.82666 10.836573 -66.534741 40.873501 58.170958 -338.82666 0 1158100 -338.82669 -338.82669 1.3917429 1.0298405 -1.2171529 4.3625412 -338.82669 0 1158200 -338.82669 -338.82669 0.66240807 0.844038 0.98959474 0.15359147 -338.82669 0 1158300 -338.82669 -338.82669 0.71241271 0.41334631 0.67533072 1.0485611 -338.82669 0 1158400 -338.82669 -338.82669 -0.4819539 -0.26325473 -0.9656568 -0.21695018 -338.82669 0 1158500 -338.82669 -338.82669 0.051383788 0.099237485 0.0703068 -0.015392921 -338.82669 0 1158600 -338.82669 -338.82669 -0.0089349478 0.047441711 0.0098606043 -0.084107158 -338.82669 0 1158700 -338.82669 -338.82669 -0.0030060625 0.0067873052 0.0062203058 -0.022025799 -338.82669 0 1158800 -338.82669 -338.82669 -0.0020778989 -0.0019766304 -0.0018143003 -0.0024427661 -338.82669 0 1158900 -338.82669 -338.82669 -9.0623338e-07 6.0978282e-06 -7.4369368e-06 -1.3795916e-06 -338.82669 0 1159000 -338.82669 -338.82669 -1.7154181e-08 -2.4627543e-09 -4.0191531e-08 -8.8082567e-09 -338.82669 0 1159085 -338.82669 -338.82669 6.7382205e-11 4.5810432e-10 4.6294401e-10 -7.1890172e-10 -338.82669 0 Loop time of 37.7143 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.826661616 -338.826693981 -338.826693981 Force two-norm initial, final = 0.117749 1.88642e-12 Force max component initial, final = 0.0790226 8.53814e-13 Final line search alpha, max atom move = 1 8.53814e-13 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.426 | 35.426 | 35.426 | 0.0 | 93.93 Neigh | 0.096784 | 0.096784 | 0.096784 | 0.0 | 0.26 Comm | 0.64055 | 0.64055 | 0.64055 | 0.0 | 1.70 Output | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.06 Modify | 0.043375 | 0.043375 | 0.043375 | 0.0 | 0.12 Other | | 1.487 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159085 -338.83096 -338.83096 -5.4573587 30.372231 -20.41326 -26.331047 -338.83096 0 1159100 -338.83097 -338.83097 -2.1376162 1.6756294 -13.823685 5.7352066 -338.83097 0 1159200 -338.83097 -338.83097 0.28476592 0.22005107 -0.22994026 0.86418694 -338.83097 0 1159300 -338.83097 -338.83097 0.13736901 -0.19750405 0.26672666 0.34288443 -338.83097 0 1159400 -338.83097 -338.83097 0.10789023 -0.10590002 0.21756926 0.21200144 -338.83097 0 1159500 -338.83097 -338.83097 -0.084077368 -0.086448331 -0.04043711 -0.12534666 -338.83097 0 1159600 -338.83097 -338.83097 -0.0033204661 -0.0099469982 -0.017172665 0.017158265 -338.83097 0 1159700 -338.83097 -338.83097 0.02734511 0.030389416 0.020293499 0.031352415 -338.83097 0 1159800 -338.83097 -338.83097 0.00038374686 0.0025078445 -8.7118897e-05 -0.001269485 -338.83097 0 1159852 -338.83097 -338.83097 3.6600631e-06 0.00014591031 7.1909156e-05 -0.00020683928 -338.83097 0 Loop time of 27.8604 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.830961906 -338.830972075 -338.830972075 Force two-norm initial, final = 0.0550334 4.48342e-07 Force max component initial, final = 0.0360733 2.45667e-07 Final line search alpha, max atom move = 1 2.45667e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.075 | 26.075 | 26.075 | 0.0 | 93.59 Neigh | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.55 Comm | 0.39451 | 0.39451 | 0.39451 | 0.0 | 1.42 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 1.235 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159852 -338.84851 -338.84851 -21.75295 123.98376 -80.056876 -109.18573 -338.84851 0 1159900 -338.84861 -338.84861 -0.76319436 -11.270803 8.137883 0.84333693 -338.84861 0 1160000 -338.84861 -338.84861 -0.38770408 0.15497993 -0.85376237 -0.46432981 -338.84861 0 1160100 -338.84861 -338.84861 -0.078672095 -0.22580928 -0.58833129 0.57812429 -338.84861 0 1160200 -338.84861 -338.84861 0.12182688 0.35152358 -0.35676088 0.37071793 -338.84861 0 1160300 -338.84861 -338.84861 0.092777274 0.14265443 0.060473283 0.075204107 -338.84861 0 1160400 -338.84861 -338.84861 -0.040827238 0.0037099112 -0.058297648 -0.067893978 -338.84861 0 1160500 -338.84861 -338.84861 0.040654365 0.016681949 0.004541953 0.10073919 -338.84861 0 1160600 -338.84861 -338.84861 -0.0082764702 -0.02508009 0.015120268 -0.014869589 -338.84861 0 1160700 -338.84861 -338.84861 1.4330367e-07 -4.9323969e-06 3.9007744e-06 1.4615336e-06 -338.84861 0 1160747 -338.84861 -338.84861 1.7305717e-06 1.3864049e-06 1.6066491e-06 2.1986613e-06 -338.84861 0 Loop time of 32.7805 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 = -338.848506796 -338.848610371 -338.848610371 Force two-norm initial, final = 0.221561 8.78529e-09 Force max component initial, final = 0.147255 2.61144e-09 Final line search alpha, max atom move = 1 2.61144e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.438 | 30.438 | 30.438 | 0.0 | 92.85 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 0.94 Comm | 0.58319 | 0.58319 | 0.58319 | 0.0 | 1.78 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.00 Modify | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.01 Other | | 1.447 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1160747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160747 -338.87779 -338.87779 -37.919427 207.05537 -140.02421 -180.78944 -338.87779 0 1160800 -338.87806 -338.87806 -3.7096385 -3.1967877 -4.1040741 -3.8280538 -338.87806 0 1160900 -338.87807 -338.87807 2.2899755 1.97606 0.48722741 4.4066393 -338.87807 0 1161000 -338.87807 -338.87807 -0.0076212151 0.79116267 0.47250472 -1.286531 -338.87807 0 1161100 -338.87807 -338.87807 -0.041918195 0.042192078 -1.7144949 1.5465483 -338.87807 0 1161200 -338.87807 -338.87807 -0.031696372 -0.043894038 -0.062258044 0.011062965 -338.87807 0 1161300 -338.87807 -338.87807 0.0053380165 0.0022440659 0.003751257 0.010018727 -338.87807 0 1161400 -338.87807 -338.87807 6.6306553e-05 0.0013901681 0.00068813019 -0.0018793786 -338.87807 0 1161500 -338.87807 -338.87807 2.6786793e-07 6.2804325e-06 -1.6267549e-05 1.0790721e-05 -338.87807 0 1161600 -338.87807 -338.87807 -1.2981433e-09 -1.3907664e-09 1.7594105e-09 -4.2630738e-09 -338.87807 0 1161621 -338.87807 -338.87807 -2.0567605e-09 1.8590819e-09 -7.2906717e-09 -7.3869148e-10 -338.87807 0 Loop time of 31.948 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87779221 -338.878074009 -338.878074009 Force two-norm initial, final = 0.371984 9.1854e-12 Force max component initial, final = 0.245912 8.65944e-12 Final line search alpha, max atom move = 1 8.65944e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.569 | 29.569 | 29.569 | 0.0 | 92.55 Neigh | 0.27817 | 0.27817 | 0.27817 | 0.0 | 0.87 Comm | 0.68207 | 0.68207 | 0.68207 | 0.0 | 2.13 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.01 Other | | 1.416 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1161621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161621 -338.91601 -338.91601 -48.390086 284.27553 -195.49815 -233.94763 -338.91601 0 1161700 -338.91648 -338.91648 -8.7286506 -10.852624 -13.618538 -1.7147903 -338.91648 0 1161800 -338.9165 -338.9165 1.3719447 1.2225107 1.1064343 1.786889 -338.9165 0 1161900 -338.9165 -338.9165 -0.0035825478 0.55391905 -0.37946036 -0.18520634 -338.9165 0 1162000 -338.9165 -338.9165 0.067077486 0.11736467 0.17405832 -0.090190533 -338.9165 0 1162100 -338.9165 -338.9165 -0.012683781 0.19927125 0.1127302 -0.35005279 -338.9165 0 1162200 -338.9165 -338.9165 -0.022606808 -0.028370864 -0.027068699 -0.012380861 -338.9165 0 1162300 -338.9165 -338.9165 -0.011624407 0.018476613 0.017646741 -0.070996575 -338.9165 0 1162382 -338.9165 -338.9165 -0.0011226515 -0.0044735851 0.0024553897 -0.001349759 -338.9165 0 Loop time of 28.0145 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916013613 -338.916498346 -338.916498346 Force two-norm initial, final = 0.502004 6.41199e-06 Force max component initial, final = 0.337605 5.3111e-06 Final line search alpha, max atom move = 1 5.3111e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.811 | 25.811 | 25.811 | 0.0 | 92.14 Neigh | 0.43104 | 0.43104 | 0.43104 | 0.0 | 1.54 Comm | 0.50426 | 0.50426 | 0.50426 | 0.0 | 1.80 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.08 Other | | 1.245 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162382 -338.95915 -338.95915 -53.299959 348.35515 -245.85643 -262.3986 -338.95915 0 1162400 -338.95968 -338.95968 -11.689192 -25.361737 -4.7641869 -4.9416531 -338.95968 0 1162500 -338.95978 -338.95978 -1.1190223 -2.2690943 -0.73630621 -0.35166643 -338.95978 0 1162600 -338.95978 -338.95978 -0.4892017 -1.2302896 -0.66992773 0.43261217 -338.95978 0 1162700 -338.95978 -338.95978 -0.024665886 -0.33342423 0.66750557 -0.408079 -338.95978 0 1162800 -338.95978 -338.95978 -0.080043938 0.40157084 -0.10168491 -0.54001774 -338.95978 0 1162900 -338.95978 -338.95978 0.084452103 0.095567178 0.11364196 0.04414717 -338.95978 0 1163000 -338.95978 -338.95978 0.05878979 0.10798906 0.091706459 -0.023326152 -338.95978 0 1163100 -338.95978 -338.95978 0.095506622 0.10154531 0.11832538 0.066649174 -338.95978 0 1163200 -338.95978 -338.95978 0.0019628099 -0.0016552608 -0.00050425878 0.0080479494 -338.95978 0 1163253 -338.95978 -338.95978 0.0094642858 -0.011536364 -0.0086273832 0.048556604 -338.95978 0 Loop time of 32.3619 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.959148148 -338.95978284 -338.95978284 Force two-norm initial, final = 0.601824 6.03836e-05 Force max component initial, final = 0.413677 5.76669e-05 Final line search alpha, max atom move = 1 5.76669e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.41 | 29.41 | 29.41 | 0.0 | 90.88 Neigh | 0.71884 | 0.71884 | 0.71884 | 0.0 | 2.22 Comm | 0.72019 | 0.72019 | 0.72019 | 0.0 | 2.23 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.01 Other | | 1.51 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163253 -339.00187 -339.00187 -51.318488 391.84082 -288.92927 -256.86701 -339.00187 0 1163300 -339.00249 -339.00249 -1.0889932 10.739102 -8.7434311 -5.2626506 -339.00249 0 1163400 -339.00253 -339.00253 -1.5388194 -0.84188531 0.78855329 -4.5631261 -339.00253 0 1163500 -339.00253 -339.00253 -0.48349773 -0.23568398 -0.86259715 -0.35221206 -339.00253 0 1163600 -339.00253 -339.00253 0.067469617 0.62534291 -0.20949984 -0.21343422 -339.00253 0 1163700 -339.00253 -339.00253 0.015610309 0.034920671 -0.06373964 0.075649895 -339.00253 0 1163800 -339.00253 -339.00253 -0.030208448 -0.024504952 -0.061928998 -0.0041913928 -339.00253 0 1163900 -339.00253 -339.00253 -3.1890552e-05 0.00010771012 0.0016664118 -0.0018697936 -339.00253 0 1164000 -339.00253 -339.00253 3.8274646e-05 5.1406102e-05 5.9959457e-05 3.4583784e-06 -339.00253 0 1164100 -339.00253 -339.00253 1.1228064e-08 7.4346823e-09 2.422993e-08 2.0195799e-09 -339.00253 0 1164200 -339.00253 -339.00253 -1.7110484e-09 3.9096726e-10 -2.6862936e-09 -2.8378189e-09 -339.00253 0 1164231 -339.00253 -339.00253 -6.9855253e-10 -3.5054606e-10 -8.3903711e-10 -9.0607443e-10 -339.00253 0 Loop time of 36.1864 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.001873079 -339.00253145 -339.00253145 Force two-norm initial, final = 0.660088 2.5308e-12 Force max component initial, final = 0.465277 1.07599e-12 Final line search alpha, max atom move = 1 1.07599e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.179 | 33.179 | 33.179 | 0.0 | 91.69 Neigh | 0.83975 | 0.83975 | 0.83975 | 0.0 | 2.32 Comm | 0.69114 | 0.69114 | 0.69114 | 0.0 | 1.91 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.01 Other | | 1.473 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164231 -339.03776 -339.03776 -44.892294 408.46383 -325.54208 -217.59863 -339.03776 0 1164300 -339.03829 -339.03829 -3.500786 -4.8201201 -1.02884 -4.653398 -339.03829 0 1164400 -339.0383 -339.0383 -0.44200307 0.51972012 -0.3866314 -1.4590979 -339.0383 0 1164500 -339.0383 -339.0383 -0.13342149 0.11203307 -0.68045479 0.16815724 -339.0383 0 1164600 -339.0383 -339.0383 0.06926242 0.042894053 0.11154047 0.053352739 -339.0383 0 1164700 -339.0383 -339.0383 0.0041918325 0.0089767755 0.0023981837 0.0012005383 -339.0383 0 1164745 -339.0383 -339.0383 -0.003593722 -0.0059717154 -0.002301126 -0.0025083246 -339.0383 0 Loop time of 18.9609 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 = -339.03776482 -339.038300738 -339.038300738 Force two-norm initial, final = 0.6763 9.46962e-06 Force max component initial, final = 0.48498 7.08708e-06 Final line search alpha, max atom move = 1 7.08708e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.461 | 17.461 | 17.461 | 0.0 | 92.09 Neigh | 0.33323 | 0.33323 | 0.33323 | 0.0 | 1.76 Comm | 0.36623 | 0.36623 | 0.36623 | 0.0 | 1.93 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.11 Other | | 0.7789 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164745 -339.05975 -339.05975 -27.134975 400.27887 -348.85898 -132.82481 -339.05975 0 1164800 -339.06006 -339.06006 0.73900934 2.5146484 0.13527743 -0.4328978 -339.06006 0 1164900 -339.06006 -339.06006 -1.0683027 -2.0002472 -1.3043254 0.099664333 -339.06006 0 1165000 -339.06006 -339.06006 -0.0574728 -1.5452926 1.2963397 0.076534447 -339.06006 0 1165100 -339.06007 -339.06007 -0.49422244 -1.8223554 0.033111608 0.30657646 -339.06007 0 1165200 -339.06007 -339.06007 -0.025580548 -0.13323216 0.041993085 0.014497427 -339.06007 0 1165300 -339.06007 -339.06007 -0.0041410268 -0.041105868 0.025830257 0.0028525301 -339.06007 0 1165400 -339.06007 -339.06007 0.0026091948 -0.003251672 0.0071036131 0.0039756432 -339.06007 0 1165447 -339.06007 -339.06007 -0.00092746324 -0.0012064773 -0.00058065 -0.00099526238 -339.06007 0 Loop time of 25.8473 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.059749464 -339.060065542 -339.060065542 Force two-norm initial, final = 0.651623 2.63845e-06 Force max component initial, final = 0.475232 1.43176e-06 Final line search alpha, max atom move = 1 1.43176e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.734 | 23.734 | 23.734 | 0.0 | 91.82 Neigh | 0.45103 | 0.45103 | 0.45103 | 0.0 | 1.74 Comm | 0.4732 | 0.4732 | 0.4732 | 0.0 | 1.83 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.01 Other | | 1.187 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 1165447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165447 -339.06091 -339.06091 -0.010134706 363.26535 -358.81025 -4.4855 -339.06091 0 1165500 -339.06109 -339.06109 0.50970497 0.92824949 0.8768564 -0.27599097 -339.06109 0 1165600 -339.06109 -339.06109 -0.28805401 0.16383716 0.02818228 -1.0561815 -339.06109 0 1165700 -339.06109 -339.06109 -0.0071521571 0.11147236 -0.44348438 0.31055555 -339.06109 0 1165800 -339.06109 -339.06109 0.34977726 -0.8097348 -0.85140447 2.710471 -339.06109 0 1165900 -339.06109 -339.06109 -0.06220081 -0.16975797 -0.0059293412 -0.01091512 -339.06109 0 1166000 -339.06109 -339.06109 -0.050539056 -0.13667873 0.10442669 -0.11936513 -339.06109 0 1166100 -339.06109 -339.06109 0.0058777697 0.0056667452 0.0095037409 0.0024628231 -339.06109 0 1166200 -339.06109 -339.06109 -0.00037433843 -0.0015068699 0.00068705255 -0.00030319789 -339.06109 0 1166300 -339.06109 -339.06109 8.5722628e-08 5.7987752e-08 -1.098596e-07 3.0903973e-07 -339.06109 0 1166348 -339.06109 -339.06109 8.7369643e-09 1.5632357e-08 -1.802611e-08 2.8604646e-08 -339.06109 0 Loop time of 32.6344 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.060913582 -339.061091331 -339.061091331 Force two-norm initial, final = 0.606392 4.61272e-11 Force max component initial, final = 0.431272 3.39592e-11 Final line search alpha, max atom move = 1 3.39592e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.522 | 30.522 | 30.522 | 0.0 | 93.53 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 0.42 Comm | 0.39647 | 0.39647 | 0.39647 | 0.0 | 1.21 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.01 Other | | 1.576 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166348 -339.03564 -339.03564 31.073454 295.59493 -356.5553 154.18073 -339.03564 0 1166400 -339.03595 -339.03595 -8.9836307 3.9233061 -31.326457 0.45225854 -339.03595 0 1166500 -339.03597 -339.03597 -0.28264565 -0.23986745 -0.20030041 -0.4077691 -339.03597 0 1166600 -339.03597 -339.03597 -0.4440256 0.74405984 -0.34157942 -1.7345572 -339.03597 0 1166700 -339.03597 -339.03597 0.15721888 -0.77127898 -0.030831314 1.2737669 -339.03597 0 1166800 -339.03597 -339.03597 -0.059754212 -0.17551606 0.062955004 -0.066701582 -339.03597 0 1166900 -339.03597 -339.03597 0.0019880401 -0.0065970052 -0.0020093356 0.014570461 -339.03597 0 1167000 -339.03597 -339.03597 -0.00025402405 -0.00042343354 -0.00054700391 0.00020836531 -339.03597 0 1167014 -339.03597 -339.03597 -0.00013222321 0.00016638655 7.0869291e-05 -0.00063392548 -339.03597 0 Loop time of 24.6869 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.035635675 -339.035966984 -339.035966984 Force two-norm initial, final = 0.582447 9.03445e-07 Force max component initial, final = 0.4233 7.52546e-07 Final line search alpha, max atom move = 1 7.52546e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.583 | 22.583 | 22.583 | 0.0 | 91.48 Neigh | 0.51476 | 0.51476 | 0.51476 | 0.0 | 2.09 Comm | 0.46244 | 0.46244 | 0.46244 | 0.0 | 1.87 Output | 0.04126 | 0.04126 | 0.04126 | 0.0 | 0.17 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.01 Other | | 1.083 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167014 -338.98086 -338.98086 68.250549 205.73147 -338.4403 337.46048 -338.98086 0 1167100 -338.98184 -338.98184 -3.2333537 -7.0521814 7.6986611 -10.346541 -338.98184 0 1167200 -338.98185 -338.98185 0.47787711 0.41200211 0.16954966 0.85207955 -338.98185 0 1167300 -338.98185 -338.98185 0.36824046 0.67401572 0.87655975 -0.44585409 -338.98185 0 1167400 -338.98185 -338.98185 -0.95463052 -0.73442343 -1.2555917 -0.87387643 -338.98185 0 1167500 -338.98185 -338.98185 -0.028508721 0.0218007 0.014093648 -0.12142051 -338.98185 0 1167600 -338.98185 -338.98185 -0.031048437 -0.024805845 -0.017402411 -0.050937055 -338.98185 0 1167700 -338.98185 -338.98185 -0.016735761 -0.030802732 -0.026089554 0.0066850036 -338.98185 0 1167800 -338.98185 -338.98185 0.00094640985 -8.7070911e-05 0.00099598652 0.0019303139 -338.98185 0 1167900 -338.98185 -338.98185 -1.4702797e-07 -4.3907731e-08 -2.3742291e-07 -1.5975328e-07 -338.98185 0 1167999 -338.98185 -338.98185 1.2856509e-08 1.8629567e-08 9.2351135e-09 1.0704848e-08 -338.98185 0 Loop time of 36.1791 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.980855062 -338.981849933 -338.981849933 Force two-norm initial, final = 0.629824 2.80188e-11 Force max component initial, final = 0.401811 2.21152e-11 Final line search alpha, max atom move = 1 2.21152e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 92.93 Neigh | 0.3857 | 0.3857 | 0.3857 | 0.0 | 1.07 Comm | 0.55253 | 0.55253 | 0.55253 | 0.0 | 1.53 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.018846 | 0.018846 | 0.018846 | 0.0 | 0.05 Other | | 1.601 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167999 -338.89693 -338.89693 104.4086 98.4214 -309.95112 524.75551 -338.89693 0 1168000 -338.89712 -338.89712 -83.43075 -26.540455 -110.41816 -113.33363 -338.89712 0 1168100 -338.89907 -338.89907 3.8863687 0.87023137 5.7765898 5.0122849 -338.89907 0 1168200 -338.89908 -338.89908 -0.243789 -0.66034688 -0.89089956 0.81987944 -338.89908 0 1168300 -338.89908 -338.89908 -1.9662999 -2.7063329 -1.4380545 -1.7545124 -338.89908 0 1168400 -338.89908 -338.89908 -0.34509846 -0.40551589 -0.39875081 -0.23102868 -338.89908 0 1168500 -338.89908 -338.89908 0.12097053 0.091205517 0.04256317 0.22914291 -338.89908 0 1168600 -338.89908 -338.89908 -0.029566456 -0.0040220166 -0.094759415 0.010082065 -338.89908 0 1168700 -338.89908 -338.89908 -0.0091689479 0.0028553282 -0.0075834802 -0.022778692 -338.89908 0 1168782 -338.89908 -338.89908 -3.3361708e-06 -0.00016158264 -0.000148823 0.00030039712 -338.89908 0 Loop time of 29.1061 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.896928467 -338.899081355 -338.899081355 Force two-norm initial, final = 0.756856 5.49433e-07 Force max component initial, final = 0.623058 3.56603e-07 Final line search alpha, max atom move = 1 3.56603e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 91.99 Neigh | 0.51283 | 0.51283 | 0.51283 | 0.0 | 1.76 Comm | 0.51233 | 0.51233 | 0.51233 | 0.0 | 1.76 Output | 0.01744 | 0.01744 | 0.01744 | 0.0 | 0.06 Modify | 0.038723 | 0.038723 | 0.038723 | 0.0 | 0.13 Other | | 1.251 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168782 -338.78763 -338.78763 137.76142 -12.172172 -272.86942 698.32584 -338.78763 0 1168800 -338.79064 -338.79064 22.884236 86.565288 23.286326 -41.198907 -338.79064 0 1168900 -338.79123 -338.79123 1.7457073 -3.2927314 0.56437737 7.965476 -338.79123 0 1169000 -338.79124 -338.79124 -1.1871239 -1.7098177 -0.50792068 -1.3436335 -338.79124 0 1169100 -338.79124 -338.79124 0.70903096 0.81072319 -0.0063777498 1.3227474 -338.79124 0 1169200 -338.79124 -338.79124 0.19276339 -0.11547334 0.0089136952 0.68484981 -338.79124 0 1169300 -338.79124 -338.79124 0.19261538 0.12448183 0.039243295 0.414121 -338.79124 0 1169400 -338.79124 -338.79124 -0.12460119 0.095159556 0.037193384 -0.5061565 -338.79124 0 1169500 -338.79124 -338.79124 0.087681878 0.056753473 0.047529217 0.15876294 -338.79124 0 1169600 -338.79124 -338.79124 -0.096091153 -0.08651153 -0.031202932 -0.170559 -338.79124 0 1169665 -338.79124 -338.79124 0.016256508 0.014710754 0.0049449449 0.029113827 -338.79124 0 Loop time of 32.9419 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 = -338.787629608 -338.791239577 -338.791239577 Force two-norm initial, final = 0.924377 4.70454e-05 Force max component initial, final = 0.829261 3.45645e-05 Final line search alpha, max atom move = 1 3.45645e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.908 | 29.908 | 29.908 | 0.0 | 90.79 Neigh | 1.0018 | 1.0018 | 1.0018 | 0.0 | 3.04 Comm | 0.57542 | 0.57542 | 0.57542 | 0.0 | 1.75 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.01 Other | | 1.454 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1169665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169665 -338.65929 -338.65929 164.09573 -113.07354 -233.04508 838.40583 -338.65929 0 1169700 -338.66385 -338.66385 -36.392715 -72.966899 35.417772 -71.629018 -338.66385 0 1169800 -338.66429 -338.66429 2.0211454 3.3842108 1.1783457 1.5008798 -338.66429 0 1169900 -338.6643 -338.6643 -0.86385771 -0.87031917 -0.30633883 -1.4149151 -338.6643 0 1170000 -338.6643 -338.6643 0.19884215 0.89201054 0.08204262 -0.37752672 -338.6643 0 1170100 -338.6643 -338.6643 -0.089432995 -0.05013952 -0.028650587 -0.18950888 -338.6643 0 1170200 -338.6643 -338.6643 0.0189563 0.029120933 0.032866914 -0.0051189463 -338.6643 0 1170300 -338.6643 -338.6643 0.0011719309 0.00062397165 0.0011876352 0.0017041858 -338.6643 0 1170307 -338.6643 -338.6643 0.0041032794 0.0015776724 0.0038642505 0.0068679153 -338.6643 0 Loop time of 23.9876 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.659290923 -338.664297491 -338.664297491 Force two-norm initial, final = 1.08325 9.61085e-06 Force max component initial, final = 0.995799 8.1551e-06 Final line search alpha, max atom move = 1 8.1551e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.763 | 21.763 | 21.763 | 0.0 | 90.73 Neigh | 0.75425 | 0.75425 | 0.75425 | 0.0 | 3.14 Comm | 0.53102 | 0.53102 | 0.53102 | 0.0 | 2.21 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.09 Other | | 0.9165 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170307 -338.5195 -338.5195 180.83896 -198.27893 -193.18624 933.98206 -338.5195 0 1170400 -338.52546 -338.52546 1.9122767 1.3472283 -0.021478073 4.41108 -338.52546 0 1170500 -338.52549 -338.52549 0.075107919 0.2181015 1.1651991 -1.1579768 -338.52549 0 1170600 -338.52549 -338.52549 1.5525316 0.85188734 1.5643732 2.2413343 -338.52549 0 1170700 -338.52549 -338.52549 0.5612566 1.0688252 2.167455 -1.5525104 -338.52549 0 1170800 -338.52549 -338.52549 -0.061727159 0.00025810925 -0.11549553 -0.069944062 -338.52549 0 1170900 -338.52549 -338.52549 -0.096895726 -0.084330524 -0.10637731 -0.099979344 -338.52549 0 1171000 -338.52549 -338.52549 0.021503462 0.027276328 0.02268697 0.014547088 -338.52549 0 1171100 -338.52549 -338.52549 0.0058482502 0.012841119 -0.019269814 0.023973446 -338.52549 0 1171200 -338.52549 -338.52549 -0.0074008745 -0.0057477123 -0.0098930969 -0.0065618142 -338.52549 0 1171235 -338.52549 -338.52549 0.001680312 0.005639054 0.0024266638 -0.0030247819 -338.52549 0 Loop time of 34.2252 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.519499402 -338.525486265 -338.525486265 Force two-norm initial, final = 1.20232 8.22171e-06 Force max component initial, final = 1.10958 6.70251e-06 Final line search alpha, max atom move = 1 6.70251e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.49 | 31.49 | 31.49 | 0.0 | 92.01 Neigh | 0.60958 | 0.60958 | 0.60958 | 0.0 | 1.78 Comm | 0.62131 | 0.62131 | 0.62131 | 0.0 | 1.82 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.01 Other | | 1.501 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1171235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171235 -338.37575 -338.37575 188.75084 -260.94247 -156.03273 983.22771 -338.37575 0 1171300 -338.38203 -338.38203 -5.4837538 -25.676516 2.4517838 6.7734703 -338.38203 0 1171400 -338.38214 -338.38214 1.0632643 -0.47972994 -2.5643875 6.2339104 -338.38214 0 1171500 -338.38214 -338.38214 -1.8159557 0.7387105 -1.6405986 -4.5459792 -338.38214 0 1171600 -338.38215 -338.38215 -0.3229558 -0.18063024 -0.58345842 -0.20477875 -338.38215 0 1171700 -338.38215 -338.38215 -0.057454636 -0.071428482 -0.051729521 -0.049205906 -338.38215 0 1171800 -338.38215 -338.38215 -0.024770712 -0.013900947 -0.0039225202 -0.056488667 -338.38215 0 1171899 -338.38215 -338.38215 -0.012516285 0.014218539 -0.018553033 -0.033214362 -338.38215 0 Loop time of 24.9542 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 = -338.375751467 -338.382145438 -338.382145438 Force two-norm initial, final = 1.26916 7.78081e-05 Force max component initial, final = 1.1684 3.946e-05 Final line search alpha, max atom move = 1 3.946e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.831 | 22.831 | 22.831 | 0.0 | 91.49 Neigh | 0.72232 | 0.72232 | 0.72232 | 0.0 | 2.89 Comm | 0.41273 | 0.41273 | 0.41273 | 0.0 | 1.65 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.9856 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1171899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171899 -338.23477 -338.23477 187.38301 -298.69985 -123.46833 984.3172 -338.23477 0 1171900 -338.23528 -338.23528 -122.16778 -141.9822 -90.726283 -133.79484 -338.23528 0 1172000 -338.24089 -338.24089 -6.8111207 -15.189711 2.5626128 -7.8062634 -338.24089 0 1172100 -338.24098 -338.24098 6.6621033 10.496204 7.4896586 2.0004478 -338.24098 0 1172200 -338.24098 -338.24098 -0.86114175 1.3665633 0.38126431 -4.3312529 -338.24098 0 1172300 -338.24098 -338.24098 0.04324756 0.50604035 0.02371386 -0.40001153 -338.24098 0 1172400 -338.24098 -338.24098 0.0015220172 -0.048669968 0.00053524914 0.052700771 -338.24098 0 1172500 -338.24098 -338.24098 -0.014605618 -0.025200386 -0.014405037 -0.0042114287 -338.24098 0 1172561 -338.24098 -338.24098 0.00025525381 0.00052201226 0.0023613266 -0.0021175775 -338.24098 0 Loop time of 25.3206 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.234769694 -338.240984354 -338.240984354 Force two-norm initial, final = 1.27653 5.2944e-06 Force max component initial, final = 1.17004 2.80763e-06 Final line search alpha, max atom move = 1 2.80763e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.153 | 22.153 | 22.153 | 0.0 | 87.49 Neigh | 1.4203 | 1.4203 | 1.4203 | 0.0 | 5.61 Comm | 0.38557 | 0.38557 | 0.38557 | 0.0 | 1.52 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.01 Other | | 1.36 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172561 -338.10206 -338.10206 178.04874 -312.90902 -96.687398 943.74262 -338.10206 0 1172600 -338.10726 -338.10726 -1.8348682 -29.293302 -14.603856 38.392553 -338.10726 0 1172700 -338.1076 -338.1076 -1.1897178 -0.52797945 -1.5852829 -1.4558909 -338.1076 0 1172800 -338.10761 -338.10761 -0.15554689 -0.0099026632 -0.51820005 0.06146203 -338.10761 0 1172900 -338.10761 -338.10761 0.25775432 -0.81944516 1.0590166 0.53369147 -338.10761 0 1173000 -338.10761 -338.10761 -0.03597984 -0.0023108284 -0.20023662 0.094607926 -338.10761 0 1173100 -338.10761 -338.10761 -0.35832244 -0.21992909 -0.18735758 -0.66768065 -338.10761 0 1173200 -338.10761 -338.10761 -0.26118939 -0.36996714 -0.011633241 -0.40196778 -338.10761 0 1173300 -338.10761 -338.10761 0.0064185175 0.027068857 0.091395553 -0.099208857 -338.10761 0 1173400 -338.10761 -338.10761 0.011826902 0.016075433 -0.0027476515 0.022152923 -338.10761 0 1173500 -338.10761 -338.10761 -0.0039949703 -0.006194473 -0.0060885208 0.00029808273 -338.10761 0 1173600 -338.10761 -338.10761 -0.0039475094 0.0076187693 -0.0073484001 -0.012112897 -338.10761 0 1173700 -338.10761 -338.10761 4.9629597e-05 5.8160976e-05 5.684561e-05 3.3882206e-05 -338.10761 0 1173800 -338.10761 -338.10761 -1.7003966e-09 -2.6129097e-09 -1.0517319e-08 8.0290385e-09 -338.10761 0 1173820 -338.10761 -338.10761 -2.5409214e-08 -3.5059914e-08 -5.7743702e-08 1.6575974e-08 -338.10761 0 Loop time of 46.8433 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.102056416 -338.107612103 -338.107612103 Force two-norm initial, final = 1.2298 8.44702e-11 Force max component initial, final = 1.12215 6.86764e-11 Final line search alpha, max atom move = 1 6.86764e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.759 | 42.759 | 42.759 | 0.0 | 91.28 Neigh | 1.2068 | 1.2068 | 1.2068 | 0.0 | 2.58 Comm | 0.7556 | 0.7556 | 0.7556 | 0.0 | 1.61 Output | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.00 Modify | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.01 Other | | 2.118 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173820 -338.12626 -338.12626 -24.29042 3.5078062 53.080852 -129.45992 -338.12626 0 1173900 -338.12636 -338.12636 -2.953123 -5.0479295 -6.2497107 2.4382711 -338.12636 0 1174000 -338.12637 -338.12637 2.3078556 1.4604885 1.209404 4.2536744 -338.12637 0 1174100 -338.12637 -338.12637 0.13082594 0.60459021 0.046777237 -0.25888962 -338.12637 0 1174200 -338.12637 -338.12637 0.098850464 -0.13326144 0.37464566 0.055167174 -338.12637 0 1174300 -338.12637 -338.12637 0.04401912 0.10001718 0.015540334 0.016499847 -338.12637 0 1174400 -338.12637 -338.12637 0.04429693 -0.014071801 0.053399864 0.093562726 -338.12637 0 1174500 -338.12637 -338.12637 0.033830924 0.055215428 0.03723667 0.0090406738 -338.12637 0 1174600 -338.12637 -338.12637 0.075512865 0.035186089 0.13232473 0.059027778 -338.12637 0 1174700 -338.12637 -338.12637 0.056713804 0.069306603 0.079391023 0.021443786 -338.12637 0 1174747 -338.12637 -338.12637 -0.032668054 -0.00085318455 -0.050670848 -0.046480129 -338.12637 0 Loop time of 34.4554 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.126258703 -338.126365718 -338.126365718 Force two-norm initial, final = 0.171935 9.92979e-05 Force max component initial, final = 0.153979 6.02631e-05 Final line search alpha, max atom move = 1 6.02631e-05 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.666 | 31.666 | 31.666 | 0.0 | 91.90 Neigh | 0.7427 | 0.7427 | 0.7427 | 0.0 | 2.16 Comm | 0.64136 | 0.64136 | 0.64136 | 0.0 | 1.86 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.07 Other | | 1.382 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1174747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174747 -338.0019 -338.0019 161.55164 -306.49266 -66.523392 857.67096 -338.0019 0 1174800 -338.00618 -338.00618 5.4858073 11.920418 21.047034 -16.51003 -338.00618 0 1174900 -338.00639 -338.00639 3.2510873 -1.3103734 5.8120208 5.2516144 -338.00639 0 1175000 -338.0064 -338.0064 0.37498522 -0.35644517 -0.19643103 1.6778318 -338.0064 0 1175100 -338.0064 -338.0064 -0.15225744 -0.76063101 1.1879762 -0.88411747 -338.0064 0 1175200 -338.0064 -338.0064 -0.029097473 -0.016718567 -0.022213448 -0.048360403 -338.0064 0 1175228 -338.0064 -338.0064 0.019275219 0.0049833425 -0.0044194639 0.057261779 -338.0064 0 Loop time of 18.7787 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 = -338.001902297 -338.00640123 -338.00640123 Force two-norm initial, final = 1.12339 7.36151e-05 Force max component initial, final = 1.02007 6.8093e-05 Final line search alpha, max atom move = 1 6.8093e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.231 | 16.231 | 16.231 | 0.0 | 86.43 Neigh | 1.2664 | 1.2664 | 1.2664 | 0.0 | 6.74 Comm | 0.41476 | 0.41476 | 0.41476 | 0.0 | 2.21 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.12 Other | | 0.8443 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175228 -337.89823 -337.89823 140.93606 -281.62474 -49.258045 753.69097 -337.89823 0 1175300 -337.90157 -337.90157 28.594061 5.3219057 42.779901 37.680376 -337.90157 0 1175400 -337.90166 -337.90166 -3.5919541 -8.6431381 -4.3591385 2.2264144 -337.90166 0 1175500 -337.90166 -337.90166 -1.3515484 -2.0657893 -3.2959127 1.3070568 -337.90166 0 1175600 -337.90166 -337.90166 -0.16568483 -0.072311717 -0.015368521 -0.40937425 -337.90166 0 1175700 -337.90166 -337.90166 -0.17558051 0.019571962 0.15530039 -0.70161389 -337.90166 0 1175800 -337.90166 -337.90166 0.34695323 0.46465603 0.073335405 0.50286825 -337.90166 0 1175900 -337.90166 -337.90166 -0.046051987 -0.021371136 -0.084654275 -0.032130549 -337.90166 0 1176000 -337.90166 -337.90166 0.00097122183 -0.0081035822 0.012086347 -0.0010690996 -337.90166 0 1176100 -337.90166 -337.90166 -0.0023911128 -0.0035070441 -0.0062494222 0.0025831278 -337.90166 0 1176200 -337.90166 -337.90166 0.0013184887 0.0053837182 0.0033265005 -0.0047547528 -337.90166 0 1176300 -337.90166 -337.90166 0.00050869849 0.00060098357 0.00040037407 0.00052473784 -337.90166 0 1176400 -337.90166 -337.90166 -3.2344692e-09 1.1237324e-06 -6.7541984e-07 -4.58016e-07 -337.90166 0 1176420 -337.90166 -337.90166 -2.1933527e-08 2.0519027e-11 -1.1070898e-07 4.4887879e-08 -337.90166 0 Loop time of 44.4925 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.898233265 -337.901659722 -337.901659722 Force two-norm initial, final = 0.991174 2.63051e-10 Force max component initial, final = 0.896643 1.31731e-10 Final line search alpha, max atom move = 1 1.31731e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.509 | 40.509 | 40.509 | 0.0 | 91.05 Neigh | 1.1131 | 1.1131 | 1.1131 | 0.0 | 2.50 Comm | 0.88825 | 0.88825 | 0.88825 | 0.0 | 2.00 Output | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.00 Modify | 0.039878 | 0.039878 | 0.039878 | 0.0 | 0.09 Other | | 1.941 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176420 -337.8123 -337.8123 117.38147 -242.14028 -34.647899 628.9326 -337.8123 0 1176500 -337.81463 -337.81463 5.3525845 -23.507523 22.065414 17.499862 -337.81463 0 1176600 -337.81466 -337.81466 1.0124877 2.4203391 0.43257877 0.18454514 -337.81466 0 1176700 -337.81467 -337.81467 2.3644148 5.2176167 -0.89122018 2.7668479 -337.81467 0 1176800 -337.81467 -337.81467 -0.24987527 0.0046182025 -0.54806174 -0.20618228 -337.81467 0 1176900 -337.81467 -337.81467 0.014100718 -0.0074231149 -0.01140745 0.061132718 -337.81467 0 1177000 -337.81467 -337.81467 -0.014795144 -0.051367286 -0.003788006 0.010769861 -337.81467 0 1177100 -337.81467 -337.81467 0.0055461213 0.0013881552 0.0074985269 0.0077516819 -337.81467 0 1177200 -337.81467 -337.81467 4.3419401e-07 3.0430304e-06 -2.1531824e-06 4.12734e-07 -337.81467 0 1177300 -337.81467 -337.81467 1.8127306e-07 2.1287717e-07 1.9386232e-07 1.3707968e-07 -337.81467 0 1177396 -337.81467 -337.81467 5.5314777e-09 6.5501812e-09 6.7930577e-09 3.2511941e-09 -337.81467 0 Loop time of 36.4019 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.812303788 -337.814668003 -337.814668003 Force two-norm initial, final = 0.829485 1.24771e-11 Force max component initial, final = 0.748405 8.08466e-12 Final line search alpha, max atom move = 1 8.08466e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.289 | 33.289 | 33.289 | 0.0 | 91.45 Neigh | 0.88964 | 0.88964 | 0.88964 | 0.0 | 2.44 Comm | 0.62841 | 0.62841 | 0.62841 | 0.0 | 1.73 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.022962 | 0.022962 | 0.022962 | 0.0 | 0.06 Other | | 1.571 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177396 -337.74579 -337.74579 90.601525 -192.34262 -24.649298 488.7965 -337.74579 0 1177400 -337.74672 -337.74672 123.6906 182.41565 -41.103039 229.75918 -337.74672 0 1177500 -337.7472 -337.7472 -0.43457143 -8.9743419 -2.8718993 10.542527 -337.7472 0 1177600 -337.74721 -337.74721 -0.0071806216 1.1600694 -2.2964063 1.114795 -337.74721 0 1177700 -337.74721 -337.74721 -0.024161032 0.065160624 -0.11209235 -0.025551367 -337.74721 0 1177800 -337.74721 -337.74721 -0.01547717 -0.080874023 0.19111743 -0.15667491 -337.74721 0 1177900 -337.74721 -337.74721 0.00051379585 0.016969909 -0.0028264805 -0.012602041 -337.74721 0 1178000 -337.74721 -337.74721 0.0057739773 -0.0020658 0.00078505288 0.018602679 -337.74721 0 1178100 -337.74721 -337.74721 0.00054418003 -0.005162537 -0.0050121903 0.011807267 -337.74721 0 1178200 -337.74721 -337.74721 -0.0016153204 0.00064841641 -0.0025372729 -0.0029571047 -337.74721 0 1178300 -337.74721 -337.74721 -0.00042171632 -0.00032002429 -0.00030847544 -0.00063664924 -337.74721 0 1178400 -337.74721 -337.74721 -0.00096402152 -0.0011535879 -0.00087689283 -0.00086158382 -337.74721 0 1178500 -337.74721 -337.74721 -0.00030853175 -0.00037358859 -0.0001690835 -0.00038292316 -337.74721 0 1178531 -337.74721 -337.74721 3.5406872e-08 -3.994048e-07 -3.8319919e-07 8.8882461e-07 -337.74721 0 Loop time of 41.8528 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.745785572 -337.747207809 -337.747207809 Force two-norm initial, final = 0.646239 2.17116e-09 Force max component initial, final = 0.58177 1.05781e-09 Final line search alpha, max atom move = 1 1.05781e-09 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.551 | 38.551 | 38.551 | 0.0 | 92.11 Neigh | 0.69963 | 0.69963 | 0.69963 | 0.0 | 1.67 Comm | 0.68292 | 0.68292 | 0.68292 | 0.0 | 1.63 Output | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.00 Modify | 0.0030322 | 0.0030322 | 0.0030322 | 0.0 | 0.01 Other | | 1.915 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178531 -337.6998 -337.6998 62.691684 -136.4337 -14.549583 339.05833 -337.6998 0 1178600 -337.70048 -337.70048 1.7383056 0.9166826 3.8303397 0.46789461 -337.70048 0 1178700 -337.70049 -337.70049 -0.51306429 -0.23816935 0.57352371 -1.8745472 -337.70049 0 1178800 -337.70049 -337.70049 0.22550826 -0.97731304 0.59404571 1.0597921 -337.70049 0 1178900 -337.70049 -337.70049 0.099224928 0.59130869 -1.0450039 0.75136996 -337.70049 0 1179000 -337.70049 -337.70049 0.14193759 0.070467105 0.19868317 0.15666251 -337.70049 0 1179100 -337.70049 -337.70049 -0.028119749 -0.048897306 -0.030017566 -0.0054443747 -337.70049 0 1179200 -337.70049 -337.70049 -0.0099508663 0.012649187 -0.049858023 0.0073562373 -337.70049 0 1179300 -337.70049 -337.70049 0.012520593 0.0212109 0.015860439 0.00049044026 -337.70049 0 1179400 -337.70049 -337.70049 0.0071339692 0.018478977 0.0083183403 -0.0053954096 -337.70049 0 1179500 -337.70049 -337.70049 0.0038522923 0.0061435055 0.0029358397 0.0024775316 -337.70049 0 1179501 -337.70049 -337.70049 -0.00036818096 -0.0021972214 0.0014297616 -0.00033708302 -337.70049 0 Loop time of 35.7795 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.699801801 -337.700488655 -337.700488655 Force two-norm initial, final = 0.449458 4.88953e-06 Force max component initial, final = 0.403617 2.61611e-06 Final line search alpha, max atom move = 1 2.61611e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.988 | 32.988 | 32.988 | 0.0 | 92.20 Neigh | 0.49063 | 0.49063 | 0.49063 | 0.0 | 1.37 Comm | 0.60149 | 0.60149 | 0.60149 | 0.0 | 1.68 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.06 Other | | 1.676 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 1179501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179501 -337.67506 -337.67506 33.356886 -74.071185 -7.8492169 181.99106 -337.67506 0 1179600 -337.67526 -337.67526 0.28208968 2.315844 7.1329798 -8.6025548 -337.67526 0 1179700 -337.67526 -337.67526 0.037458972 -0.29638548 -1.2182793 1.6270417 -337.67526 0 1179800 -337.67526 -337.67526 0.80776947 1.4730367 1.0401522 -0.08988053 -337.67526 0 1179900 -337.67526 -337.67526 -0.14237907 -0.23285109 -0.30327942 0.10899329 -337.67526 0 1180000 -337.67526 -337.67526 0.00082395253 0.145365 0.050710026 -0.19360316 -337.67526 0 1180100 -337.67526 -337.67526 0.0097879266 0.033136149 0.014026753 -0.017799122 -337.67526 0 1180170 -337.67526 -337.67526 -0.0057636767 -0.026175739 0.0024716913 0.0064130177 -337.67526 0 Loop time of 24.5368 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.675056163 -337.675263521 -337.675263521 Force two-norm initial, final = 0.241953 3.47912e-05 Force max component initial, final = 0.216668 3.11667e-05 Final line search alpha, max atom move = 1 3.11667e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 92.86 Neigh | 0.37 | 0.37 | 0.37 | 0.0 | 1.51 Comm | 0.34598 | 0.34598 | 0.34598 | 0.0 | 1.41 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.09 Other | | 1.014 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 1180170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180170 -337.67189 -337.67189 4.5129258 -10.443126 0.011335676 23.970568 -337.67189 0 1180200 -337.67191 -337.67191 2.119489 5.5825422 6.8842394 -6.1083147 -337.67191 0 1180300 -337.67191 -337.67191 -1.7744957 -0.11515729 -1.7754887 -3.432841 -337.67191 0 1180400 -337.67191 -337.67191 -0.38875238 0.46488296 -0.44665432 -1.1844858 -337.67191 0 1180500 -337.67191 -337.67191 -0.5032309 -0.019068869 -0.77691953 -0.71370429 -337.67191 0 1180600 -337.67191 -337.67191 0.016866044 0.023720212 0.017168338 0.0097095808 -337.67191 0 1180700 -337.67191 -337.67191 0.00011464448 0.011907899 0.014406036 -0.025970002 -337.67191 0 1180800 -337.67191 -337.67191 -7.7515448e-06 0.00020432664 0.0061238576 -0.0063514388 -337.67191 0 1180900 -337.67191 -337.67191 -0.003910994 -0.0032246407 -0.0041273807 -0.0043809606 -337.67191 0 1181000 -337.67191 -337.67191 1.8594765e-09 -7.6804782e-08 -6.0633259e-08 1.4301647e-07 -337.67191 0 1181008 -337.67191 -337.67191 -2.7169483e-08 -1.1363478e-06 1.2225667e-06 -1.6772735e-07 -337.67191 0 Loop time of 30.4394 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.671892264 -337.67190721 -337.67190721 Force two-norm initial, final = 0.0351986 2.00499e-09 Force max component initial, final = 0.0285397 1.45561e-09 Final line search alpha, max atom move = 1 1.45561e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.586 | 28.586 | 28.586 | 0.0 | 93.91 Neigh | 0.072507 | 0.072507 | 0.072507 | 0.0 | 0.24 Comm | 0.49962 | 0.49962 | 0.49962 | 0.0 | 1.64 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 1.279 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 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 : 1181008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181008 -337.69038 -337.69038 -24.990962 51.688796 6.7153358 -133.37702 -337.69038 0 1181100 -337.69049 -337.69049 0.84900519 10.840702 -6.0234997 -2.2701863 -337.69049 0 1181200 -337.69049 -337.69049 0.23070927 0.37893483 1.4161485 -1.1029555 -337.69049 0 1181300 -337.69049 -337.69049 -0.079030083 0.1584406 -0.22633902 -0.16919183 -337.69049 0 1181400 -337.69049 -337.69049 0.49040575 0.63835106 0.29928428 0.53358193 -337.69049 0 1181500 -337.69049 -337.69049 0.013313688 0.016492462 0.0063961729 0.017052429 -337.69049 0 1181600 -337.69049 -337.69049 0.01265683 0.006038343 0.0031917766 0.028740372 -337.69049 0 1181700 -337.69049 -337.69049 0.0038927788 -2.7909776e-05 0.0054827504 0.0062234959 -337.69049 0 1181796 -337.69049 -337.69049 0.0030251502 -0.0024976994 0.0046013863 0.0069717635 -337.69049 0 Loop time of 28.9019 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.690375748 -337.690492618 -337.690492618 Force two-norm initial, final = 0.176442 1.0556e-05 Force max component initial, final = 0.158802 8.30092e-06 Final line search alpha, max atom move = 1 8.30092e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.89 | 26.89 | 26.89 | 0.0 | 93.04 Neigh | 0.3268 | 0.3268 | 0.3268 | 0.0 | 1.13 Comm | 0.57047 | 0.57047 | 0.57047 | 0.0 | 1.97 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.08 Other | | 1.092 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 657.845 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181796 -337.73023 -337.73023 -52.835445 113.22847 13.644915 -285.37972 -337.73023 0 1181800 -337.73054 -337.73054 156.54653 179.58298 198.80817 91.248439 -337.73054 0 1181900 -337.73073 -337.73073 1.2939971 2.3653247 2.2808652 -0.76419881 -337.73073 0 1182000 -337.73074 -337.73074 -0.11930739 -0.5437636 -0.27518347 0.4610249 -337.73074 0 1182100 -337.73074 -337.73074 -0.048074404 -1.5776882 0.42800693 1.0054581 -337.73074 0 1182200 -337.73074 -337.73074 0.027057874 0.054639053 0.13013888 -0.10360432 -337.73074 0 1182300 -337.73074 -337.73074 0.0093343365 -0.036481623 0.0048854207 0.059599212 -337.73074 0 1182400 -337.73074 -337.73074 0.057258707 0.083592992 0.16922845 -0.081045315 -337.73074 0 1182500 -337.73074 -337.73074 0.027074528 -0.027173193 0.028011186 0.080385591 -337.73074 0 1182600 -337.73074 -337.73074 -0.0018489275 0.0012715374 0.00015547089 -0.0069737909 -337.73074 0 1182611 -337.73074 -337.73074 0.0010887841 0.00087627171 0.0020964788 0.00029360171 -337.73074 0 Loop time of 30.187 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.730234506 -337.730737178 -337.730737178 Force two-norm initial, final = 0.377712 2.92469e-06 Force max component initial, final = 0.339765 2.49583e-06 Final line search alpha, max atom move = 1 2.49583e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.654 | 27.654 | 27.654 | 0.0 | 91.61 Neigh | 0.60048 | 0.60048 | 0.60048 | 0.0 | 1.99 Comm | 0.58114 | 0.58114 | 0.58114 | 0.0 | 1.93 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.018373 | 0.018373 | 0.018373 | 0.0 | 0.06 Other | | 1.333 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 1182611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182611 -337.79087 -337.79087 -79.118171 170.32638 21.316663 -428.99755 -337.79087 0 1182700 -337.79198 -337.79198 -3.4146365 -11.582299 -2.5603792 3.8987688 -337.79198 0 1182800 -337.79201 -337.79201 1.8469497 1.1585221 0.75542608 3.6269008 -337.79201 0 1182900 -337.79201 -337.79201 1.1527985 0.77182262 3.1223924 -0.4358196 -337.79201 0 1183000 -337.79201 -337.79201 0.27316331 0.2571229 0.22342458 0.33894245 -337.79201 0 1183100 -337.79201 -337.79201 0.039137852 0.095363388 0.010670643 0.011379526 -337.79201 0 1183200 -337.79201 -337.79201 -0.014045555 0.012128783 -0.01135283 -0.042912617 -337.79201 0 1183298 -337.79201 -337.79201 -0.0042867746 -0.0012475363 -0.0012301596 -0.010382628 -337.79201 0 Loop time of 25.9808 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.790869448 -337.792011727 -337.792011727 Force two-norm initial, final = 0.567776 1.331e-05 Force max component initial, final = 0.510701 1.23608e-05 Final line search alpha, max atom move = 1 1.23608e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.503 | 23.503 | 23.503 | 0.0 | 90.46 Neigh | 0.99835 | 0.99835 | 0.99835 | 0.0 | 3.84 Comm | 0.48117 | 0.48117 | 0.48117 | 0.0 | 1.85 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0426 | 0.0426 | 0.0426 | 0.0 | 0.16 Other | | 0.9554 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 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 : 1183298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183298 -337.87126 -337.87126 -103.82227 219.50045 30.820115 -561.78736 -337.87126 0 1183300 -337.87146 -337.87146 -118.46914 -180.34993 -132.77125 -42.286238 -337.87146 0 1183400 -337.87321 -337.87321 -10.869258 30.998926 -29.561688 -34.045011 -337.87321 0 1183500 -337.87325 -337.87325 0.07129681 0.45967244 -0.66567583 0.41989382 -337.87325 0 1183600 -337.87325 -337.87325 0.35715843 -0.092648356 1.0581743 0.10594932 -337.87325 0 1183700 -337.87325 -337.87325 0.097349829 -0.018398862 0.35881308 -0.048364736 -337.87325 0 1183764 -337.87325 -337.87325 0.0052406752 0.00070925802 -0.012743031 0.027755798 -337.87325 0 Loop time of 18.3742 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 = -337.871261838 -337.873250472 -337.873250472 Force two-norm initial, final = 0.742183 4.96899e-05 Force max component initial, final = 0.668681 3.30401e-05 Final line search alpha, max atom move = 1 3.30401e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 87.30 Neigh | 1.2314 | 1.2314 | 1.2314 | 0.0 | 6.70 Comm | 0.28702 | 0.28702 | 0.28702 | 0.0 | 1.56 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.12 Other | | 0.794 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183764 -337.9699 -337.9699 -126.33864 257.44734 43.178192 -679.64146 -337.9699 0 1183800 -337.97264 -337.97264 -6.2644866 -4.1487093 -6.0928288 -8.5519217 -337.97264 0 1183900 -337.97286 -337.97286 -1.7231708 -3.7750914 2.1239685 -3.5183895 -337.97286 0 1184000 -337.97287 -337.97287 -1.344751 -1.1698933 -0.21092361 -2.653436 -337.97287 0 1184100 -337.97287 -337.97287 0.41338439 0.98778949 -0.054586597 0.30695027 -337.97287 0 1184200 -337.97287 -337.97287 0.10080669 0.12976538 0.024512242 0.14814246 -337.97287 0 1184300 -337.97287 -337.97287 0.043445719 0.030023119 0.091173299 0.0091407374 -337.97287 0 1184400 -337.97287 -337.97287 0.01559981 0.05490306 -0.0034407844 -0.0046628461 -337.97287 0 1184500 -337.97287 -337.97287 -0.0022814811 -0.0016637714 -0.0029850133 -0.0021956587 -337.97287 0 1184600 -337.97287 -337.97287 7.2988824e-06 -0.00012289311 -2.8445178e-05 0.00017323494 -337.97287 0 1184617 -337.97287 -337.97287 -1.0720713e-05 -2.8676504e-05 -2.1343021e-06 -1.3513318e-06 -337.97287 0 Loop time of 32.0162 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.969903183 -337.972872021 -337.972872021 Force two-norm initial, final = 0.894974 8.54114e-08 Force max component initial, final = 0.808802 3.4112e-08 Final line search alpha, max atom move = 1 3.4112e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.093 | 29.093 | 29.093 | 0.0 | 90.87 Neigh | 0.89289 | 0.89289 | 0.89289 | 0.0 | 2.79 Comm | 0.47362 | 0.47362 | 0.47362 | 0.0 | 1.48 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.0022213 | 0.0022213 | 0.0022213 | 0.0 | 0.01 Other | | 1.554 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1184617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184617 -338.08462 -338.08462 -145.7047 284.16322 57.713647 -778.99097 -338.08462 0 1184700 -338.08851 -338.08851 33.089998 17.688353 30.638673 50.942967 -338.08851 0 1184800 -338.08861 -338.08861 -0.88690716 -1.4323577 -1.1007121 -0.12765164 -338.08861 0 1184900 -338.08861 -338.08861 0.029756508 0.87326768 -1.2195486 0.43555042 -338.08861 0 1185000 -338.08861 -338.08861 -0.030244767 -0.091281341 0.011407983 -0.010860944 -338.08861 0 1185100 -338.08861 -338.08861 0.013119977 0.02590079 0.012196216 0.0012629237 -338.08861 0 1185200 -338.08861 -338.08861 -6.2453791e-05 0.0082462844 -0.011378185 0.0029445388 -338.08861 0 1185300 -338.08861 -338.08861 -0.00030159949 -0.00075421269 -4.0320642e-05 -0.00011026515 -338.08861 0 1185400 -338.08861 -338.08861 1.5896252e-07 -7.7988828e-08 3.6524552e-07 1.8963088e-07 -338.08861 0 1185500 -338.08861 -338.08861 -1.5698915e-08 -1.6210452e-08 -9.2096026e-09 -2.167669e-08 -338.08861 0 1185514 -338.08861 -338.08861 -1.6028399e-08 -1.367706e-09 -2.9601825e-08 -1.7115666e-08 -338.08861 0 Loop time of 34.0003 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.084623949 -338.088608135 -338.088608135 Force two-norm initial, final = 1.0221 4.43944e-11 Force max component initial, final = 0.926816 3.52123e-11 Final line search alpha, max atom move = 1 3.52123e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.771 | 30.771 | 30.771 | 0.0 | 90.50 Neigh | 1.2922 | 1.2922 | 1.2922 | 0.0 | 3.80 Comm | 0.58527 | 0.58527 | 0.58527 | 0.0 | 1.72 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.07 Other | | 1.329 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1185514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185514 -338.21241 -338.21241 -161.15753 292.95394 76.627313 -853.05384 -338.21241 0 1185600 -338.21715 -338.21715 -12.262035 -24.075372 9.572621 -22.283355 -338.21715 0 1185700 -338.2173 -338.2173 -1.9722785 -6.4045697 -1.8703727 2.3581067 -338.2173 0 1185800 -338.21731 -338.21731 0.3950573 1.7178856 0.0067319153 -0.53944565 -338.21731 0 1185900 -338.21731 -338.21731 -0.23605368 -0.38210625 -0.1292366 -0.1968182 -338.21731 0 1186000 -338.21731 -338.21731 -0.16404819 -0.32479991 0.055914035 -0.22325868 -338.21731 0 1186100 -338.21731 -338.21731 0.0080141768 -0.0063125693 0.011286412 0.019068687 -338.21731 0 1186200 -338.21731 -338.21731 -0.0052488184 -0.0087090275 0.0026582266 -0.0096956543 -338.21731 0 1186300 -338.21731 -338.21731 6.2253123e-07 4.3994415e-05 -3.9010625e-05 -3.1161958e-06 -338.21731 0 1186400 -338.21731 -338.21731 -9.689127e-09 3.262797e-08 -4.1757899e-08 -1.9937453e-08 -338.21731 0 1186476 -338.21731 -338.21731 5.3742519e-09 1.3166732e-08 9.1591282e-10 2.0401104e-09 -338.21731 0 Loop time of 36.4852 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.212406873 -338.217307252 -338.217307252 Force two-norm initial, final = 1.11369 1.63041e-11 Force max component initial, final = 1.01467 1.56529e-11 Final line search alpha, max atom move = 1 1.56529e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.8 | 32.8 | 32.8 | 0.0 | 89.90 Neigh | 1.1298 | 1.1298 | 1.1298 | 0.0 | 3.10 Comm | 0.64157 | 0.64157 | 0.64157 | 0.0 | 1.76 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.039078 | 0.039078 | 0.039078 | 0.0 | 0.11 Other | | 1.874 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 1186476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186476 -338.3492 -338.3492 -170.59069 284.27291 99.590986 -895.63598 -338.3492 0 1186500 -338.35394 -338.35394 32.412271 6.7103141 58.90345 31.623048 -338.35394 0 1186600 -338.35473 -338.35473 -30.817334 22.986329 -55.966649 -59.471683 -338.35473 0 1186700 -338.35476 -338.35476 0.81017724 1.6380449 0.49620875 0.29627812 -338.35476 0 1186800 -338.35476 -338.35476 -1.1403979 -1.0264728 -1.6330458 -0.76167522 -338.35476 0 1186900 -338.35476 -338.35476 -0.36589229 -0.34995859 -0.46468132 -0.28303696 -338.35476 0 1187000 -338.35476 -338.35476 -0.08556818 -0.06482669 0.022236394 -0.21411425 -338.35476 0 1187100 -338.35476 -338.35476 -0.10216495 -0.17849327 -0.14285198 0.014850394 -338.35476 0 1187200 -338.35476 -338.35476 0.037754245 0.049943985 0.01458138 0.048737369 -338.35476 0 1187300 -338.35476 -338.35476 -0.00053036471 -0.0032261863 0.00067603944 0.00095905268 -338.35476 0 1187400 -338.35476 -338.35476 0.00045116842 0.00059773344 0.0012532725 -0.0004975007 -338.35476 0 1187500 -338.35476 -338.35476 -0.00029486816 -0.00013855723 -0.00033230648 -0.00041374078 -338.35476 0 1187600 -338.35476 -338.35476 2.2909693e-06 1.0674753e-06 9.866173e-07 4.8188154e-06 -338.35476 0 1187700 -338.35476 -338.35476 -4.9802974e-09 -7.3075126e-09 -2.3698846e-09 -5.263495e-09 -338.35476 0 1187800 -338.35476 -338.35476 -1.9994289e-08 -3.8119596e-08 -1.27787e-08 -9.0845713e-09 -338.35476 0 1187813 -338.35476 -338.35476 5.4176028e-09 -3.4570897e-09 1.8575618e-09 1.7852336e-08 -338.35476 0 Loop time of 50.1759 on 1 procs for 1337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.349201066 -338.354764847 -338.354764847 Force two-norm initial, final = 1.16339 2.35876e-11 Force max component initial, final = 1.06501 2.12329e-11 Final line search alpha, max atom move = 1 2.12329e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.754 | 45.754 | 45.754 | 0.0 | 91.19 Neigh | 1.2457 | 1.2457 | 1.2457 | 0.0 | 2.48 Comm | 0.77697 | 0.77697 | 0.77697 | 0.0 | 1.55 Output | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.00 Modify | 0.0033612 | 0.0033612 | 0.0033612 | 0.0 | 0.01 Other | | 2.395 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1187813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187813 -338.48976 -338.48976 -172.97044 255.30282 126.63046 -900.84458 -338.48976 0 1187900 -338.49545 -338.49545 9.5358906 2.7487672 23.894865 1.96404 -338.49545 0 1188000 -338.49557 -338.49557 -0.74348694 -0.70522713 -1.5520054 0.026771726 -338.49557 0 1188100 -338.49557 -338.49557 -1.15497 -1.5465693 -1.7554097 -0.16293108 -338.49557 0 1188200 -338.49557 -338.49557 -0.015682814 -0.086528908 0.030028043 0.0094524221 -338.49557 0 1188300 -338.49557 -338.49557 0.013536245 0.0098206338 0.021493521 0.0092945794 -338.49557 0 1188400 -338.49557 -338.49557 0.0015575475 0.0026942487 -0.0037302377 0.0057086315 -338.49557 0 1188453 -338.49557 -338.49557 0.0011701986 0.00058753591 0.0032288925 -0.00030583251 -338.49557 0 Loop time of 24.2888 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.489757751 -338.495573307 -338.495573307 Force two-norm initial, final = 1.16434 5.20879e-06 Force max component initial, final = 1.07089 3.8373e-06 Final line search alpha, max atom move = 1 3.8373e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.114 | 22.114 | 22.114 | 0.0 | 91.05 Neigh | 0.76096 | 0.76096 | 0.76096 | 0.0 | 3.13 Comm | 0.32407 | 0.32407 | 0.32407 | 0.0 | 1.33 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 1.088 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188453 -338.62767 -338.62767 -167.05195 206.00373 159.44878 -866.60836 -338.62767 0 1188500 -338.633 -338.633 -11.608026 -0.77523922 -21.742492 -12.306347 -338.633 0 1188600 -338.63322 -338.63322 0.18709833 6.3731605 -1.0858642 -4.7260013 -338.63322 0 1188700 -338.63322 -338.63322 1.3550929 1.0614063 2.1600163 0.84385617 -338.63322 0 1188800 -338.63323 -338.63323 0.13189479 -0.6866194 0.14260142 0.93970237 -338.63323 0 1188900 -338.63323 -338.63323 0.030270406 0.17549845 -0.29138812 0.20670089 -338.63323 0 1189000 -338.63323 -338.63323 0.092343186 0.20574466 -0.28970972 0.36099462 -338.63323 0 1189100 -338.63323 -338.63323 0.044927137 0.20864177 -0.050842774 -0.023017585 -338.63323 0 1189200 -338.63323 -338.63323 -0.00012236154 -0.00014240287 -0.00027472489 5.0043153e-05 -338.63323 0 1189300 -338.63323 -338.63323 -2.6736429e-06 8.2306841e-05 -5.9918123e-05 -3.0409647e-05 -338.63323 0 1189321 -338.63323 -338.63323 1.5578389e-05 1.7630638e-05 2.3279607e-05 5.8249214e-06 -338.63323 0 Loop time of 33.0246 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.627668376 -338.633225502 -338.633225502 Force two-norm initial, final = 1.11604 3.78982e-08 Force max component initial, final = 1.02989 2.76574e-08 Final line search alpha, max atom move = 1 2.76574e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.822 | 29.822 | 29.822 | 0.0 | 90.30 Neigh | 1.1099 | 1.1099 | 1.1099 | 0.0 | 3.36 Comm | 0.8629 | 0.8629 | 0.8629 | 0.0 | 2.61 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.01 Other | | 1.227 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1189321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189321 -338.75568 -338.75568 -152.56662 135.09039 196.3088 -789.09903 -338.75568 0 1189400 -338.76034 -338.76034 1.6486852 5.241844 -3.612904 3.3171158 -338.76034 0 1189500 -338.76042 -338.76042 -0.536933 -2.2880098 1.1239075 -0.44669661 -338.76042 0 1189600 -338.76042 -338.76042 0.13815838 1.1281314 1.1524135 -1.8660699 -338.76042 0 1189700 -338.76042 -338.76042 0.42263468 0.65940211 1.3137821 -0.70528014 -338.76042 0 1189800 -338.76042 -338.76042 -0.26912218 -0.3186086 -0.24425741 -0.24450054 -338.76042 0 1189900 -338.76042 -338.76042 -0.13557453 -0.049489381 -0.12317259 -0.23406163 -338.76042 0 1190000 -338.76042 -338.76042 -0.010731404 -0.0078795791 -0.0041285905 -0.020186042 -338.76042 0 1190100 -338.76042 -338.76042 0.00037481449 0.000360156 0.00033631308 0.0004279744 -338.76042 0 1190200 -338.76042 -338.76042 -1.0341348e-06 -1.1832784e-06 -7.7044044e-07 -1.1486857e-06 -338.76042 0 1190300 -338.76042 -338.76042 4.9982838e-10 1.1227984e-08 -2.1108919e-08 1.138042e-08 -338.76042 0 1190366 -338.76042 -338.76042 4.627073e-09 5.3042304e-09 -1.8718475e-08 2.7295464e-08 -338.76042 0 Loop time of 39.2398 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.755678581 -338.760423681 -338.760423681 Force two-norm initial, final = 1.01718 3.99975e-11 Force max component initial, final = 0.937518 3.24377e-11 Final line search alpha, max atom move = 1 3.24377e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.668 | 35.668 | 35.668 | 0.0 | 90.90 Neigh | 1.0453 | 1.0453 | 1.0453 | 0.0 | 2.66 Comm | 0.87558 | 0.87558 | 0.87558 | 0.0 | 2.23 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.00 Modify | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.05 Other | | 1.631 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190366 -338.86628 -338.86628 -132.64271 44.345447 232.15773 -674.43129 -338.86628 0 1190400 -338.86947 -338.86947 -5.565645 4.9126587 -1.9883965 -19.621197 -338.86947 0 1190500 -338.86981 -338.86981 -2.2263634 0.71546019 0.34291212 -7.7374625 -338.86981 0 1190600 -338.86983 -338.86983 1.3961721 1.7900606 0.89969596 1.4987596 -338.86983 0 1190700 -338.86983 -338.86983 -0.21417129 -0.69077949 1.2422493 -1.1939836 -338.86983 0 1190800 -338.86983 -338.86983 0.2715819 -0.049174916 0.60881209 0.25510852 -338.86983 0 1190900 -338.86983 -338.86983 -0.0097003032 -0.19962618 0.092495416 0.07802985 -338.86983 0 1191000 -338.86983 -338.86983 -0.043714964 0.080845347 -0.1121789 -0.099811336 -338.86983 0 1191100 -338.86983 -338.86983 -0.0031495811 -0.0017403645 -0.0044120122 -0.0032963666 -338.86983 0 1191115 -338.86983 -338.86983 0.00092024891 0.0011383141 0.0020753212 -0.0004528886 -338.86983 0 Loop time of 28.3088 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866282158 -338.869827242 -338.869827242 Force two-norm initial, final = 0.881173 4.23008e-06 Force max component initial, final = 0.801093 2.46421e-06 Final line search alpha, max atom move = 1 2.46421e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.563 | 25.563 | 25.563 | 0.0 | 90.30 Neigh | 0.91918 | 0.91918 | 0.91918 | 0.0 | 3.25 Comm | 0.46764 | 0.46764 | 0.46764 | 0.0 | 1.65 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.01 Other | | 1.357 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1191115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191115 -338.95292 -338.95292 -102.87385 -59.18906 270.38542 -519.81791 -338.95292 0 1191200 -338.95507 -338.95507 2.2619994 -14.535263 -10.64149 31.962751 -338.95507 0 1191300 -338.95511 -338.95511 -0.30839237 0.29532376 0.4783138 -1.6988147 -338.95511 0 1191400 -338.95511 -338.95511 1.4563629 1.1156066 3.4965739 -0.24309179 -338.95511 0 1191500 -338.95511 -338.95511 -0.25783313 0.11052211 -1.3829719 0.49895043 -338.95511 0 1191600 -338.95511 -338.95511 -0.093638185 -0.061239277 -0.040219056 -0.17945622 -338.95511 0 1191700 -338.95511 -338.95511 0.022610404 0.0046655705 0.049688809 0.013476833 -338.95511 0 1191800 -338.95511 -338.95511 0.00050265771 0.00087067848 -0.00048325985 0.0011205545 -338.95511 0 1191900 -338.95511 -338.95511 -8.3792888e-08 -3.4570798e-06 -2.8619787e-06 6.0676798e-06 -338.95511 0 1192000 -338.95511 -338.95511 -6.3730734e-09 -5.8279168e-09 -9.5423344e-09 -3.748969e-09 -338.95511 0 1192087 -338.95511 -338.95511 1.9949504e-09 6.7755275e-09 1.6163986e-08 -1.6954662e-08 -338.95511 0 Loop time of 36.1905 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.952922258 -338.955112748 -338.955112748 Force two-norm initial, final = 0.723398 3.49456e-11 Force max component initial, final = 0.61732 2.01388e-11 Final line search alpha, max atom move = 1 2.01388e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.242 | 33.242 | 33.242 | 0.0 | 91.85 Neigh | 0.91249 | 0.91249 | 0.91249 | 0.0 | 2.52 Comm | 0.52959 | 0.52959 | 0.52959 | 0.0 | 1.46 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.06 Other | | 1.483 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1192087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192087 -339.01112 -339.01112 -68.045753 -166.40042 305.43309 -343.16993 -339.01112 0 1192100 -339.01194 -339.01194 -12.591506 -5.4624541 -14.587767 -17.724296 -339.01194 0 1192200 -339.01215 -339.01215 -4.4246275 -3.4267688 -3.1448009 -6.702313 -339.01215 0 1192300 -339.01216 -339.01216 -0.031411986 -0.49001341 2.8174919 -2.4217145 -339.01216 0 1192400 -339.01216 -339.01216 -0.23232629 -0.69598095 -0.50196492 0.50096699 -339.01216 0 1192500 -339.01216 -339.01216 -0.025656515 -0.022592147 0.017247586 -0.071624986 -339.01216 0 1192600 -339.01216 -339.01216 0.0018963008 0.0067270939 -0.0022383703 0.0012001789 -339.01216 0 1192700 -339.01216 -339.01216 0.0046204823 0.005491029 0.0057336402 0.0026367777 -339.01216 0 1192800 -339.01216 -339.01216 -4.1001924e-06 -1.4647196e-05 3.7079362e-06 -1.3613175e-06 -339.01216 0 1192900 -339.01216 -339.01216 1.207571e-08 7.1501442e-08 -1.3353346e-08 -2.1920965e-08 -339.01216 0 1192977 -339.01216 -339.01216 -1.4420456e-09 -1.8604409e-09 -6.2078071e-09 3.7421113e-09 -339.01216 0 Loop time of 33.1184 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.01112075 -339.012162662 -339.012162662 Force two-norm initial, final = 0.59341 1.35587e-11 Force max component initial, final = 0.407476 7.36822e-12 Final line search alpha, max atom move = 1 7.36822e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 91.83 Neigh | 0.60793 | 0.60793 | 0.60793 | 0.0 | 1.84 Comm | 0.47547 | 0.47547 | 0.47547 | 0.0 | 1.44 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.06 Modify | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.01 Other | | 1.599 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192977 -339.03961 -339.03961 -34.244616 -264.69202 329.87225 -167.91408 -339.03961 0 1193000 -339.03993 -339.03993 6.5806859 5.6121574 -13.078485 27.208385 -339.03993 0 1193100 -339.03996 -339.03996 0.65035796 1.2844146 2.6415319 -1.9748726 -339.03996 0 1193200 -339.03996 -339.03996 0.12814439 -0.10312487 0.40680442 0.080753628 -339.03996 0 1193300 -339.03996 -339.03996 -0.15135761 0.054578081 -0.2952079 -0.213443 -339.03996 0 1193400 -339.03996 -339.03996 0.023253116 0.019994374 0.031102031 0.018662942 -339.03996 0 1193407 -339.03996 -339.03996 -0.00053764979 0.00070922053 -0.00010648897 -0.0022156809 -339.03996 0 Loop time of 16.1374 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.039611133 -339.039959909 -339.039959909 Force two-norm initial, final = 0.543894 3.54057e-06 Force max component initial, final = 0.391656 2.63084e-06 Final line search alpha, max atom move = 1 2.63084e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 90.55 Neigh | 0.53718 | 0.53718 | 0.53718 | 0.0 | 3.33 Comm | 0.33359 | 0.33359 | 0.33359 | 0.0 | 2.07 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.13 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.6324 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1193407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193407 -339.04064 -339.04064 0.52434388 -339.58469 342.26502 -1.1072999 -339.04064 0 1193500 -339.04079 -339.04079 -0.35766427 0.37598061 -2.9550757 1.5061022 -339.04079 0 1193600 -339.04079 -339.04079 0.15116796 1.0836423 -0.29250482 -0.33763363 -339.04079 0 1193700 -339.04079 -339.04079 -0.016337833 0.20298866 -0.12516727 -0.12683488 -339.04079 0 1193800 -339.04079 -339.04079 -0.052879499 -0.021512198 -0.022519564 -0.11460673 -339.04079 0 1193900 -339.04079 -339.04079 -0.054937988 -0.0063319518 -0.0085491976 -0.14993282 -339.04079 0 1193980 -339.04079 -339.04079 -0.040999317 0.0011071083 -0.00062125449 -0.1234838 -339.04079 0 Loop time of 21.0013 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.040637277 -339.040792149 -339.040792149 Force two-norm initial, final = 0.572636 0.000147144 Force max component initial, final = 0.406351 0.000146608 Final line search alpha, max atom move = 1 0.000146608 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.534 | 19.534 | 19.534 | 0.0 | 93.01 Neigh | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.59 Comm | 0.29308 | 0.29308 | 0.29308 | 0.0 | 1.40 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.08 Other | | 1.033 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193980 -339.01939 -339.01939 25.957486 -392.1083 339.52847 130.45229 -339.01939 0 1194000 -339.01968 -339.01968 -7.8285268 -3.4701289 -20.921526 0.90607433 -339.01968 0 1194100 -339.0197 -339.0197 -0.82995818 -1.917421 -0.45274483 -0.11970874 -339.0197 0 1194200 -339.0197 -339.0197 0.1033643 0.14077606 1.0244003 -0.85508344 -339.0197 0 1194300 -339.0197 -339.0197 0.45148127 0.4752004 0.56705844 0.31218495 -339.0197 0 1194400 -339.0197 -339.0197 0.11192063 0.19246964 0.046391848 0.096900393 -339.0197 0 1194500 -339.0197 -339.0197 -0.053896313 -0.017235066 -0.10494535 -0.039508521 -339.0197 0 1194600 -339.0197 -339.0197 0.0014694722 0.0038724714 0.0006110853 -7.5140219e-05 -339.0197 0 1194700 -339.0197 -339.0197 -0.00010379931 -0.00020322929 -0.0001555062 4.7337559e-05 -339.0197 0 1194800 -339.0197 -339.0197 3.3000057e-07 6.9503401e-07 -6.0079124e-08 3.5504681e-07 -339.0197 0 1194836 -339.0197 -339.0197 -2.9509708e-08 -2.5848285e-08 -2.2024704e-08 -4.0656135e-08 -339.0197 0 Loop time of 31.375 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.019394494 -339.019697798 -339.019697798 Force two-norm initial, final = 0.636856 8.47872e-11 Force max component initial, final = 0.465534 4.82669e-11 Final line search alpha, max atom move = 1 4.82669e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.167 | 29.167 | 29.167 | 0.0 | 92.96 Neigh | 0.22845 | 0.22845 | 0.22845 | 0.0 | 0.73 Comm | 0.59519 | 0.59519 | 0.59519 | 0.0 | 1.90 Output | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.07 Modify | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 0.01 Other | | 1.361 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194836 -338.98269 -338.98269 46.481669 -413.00901 323.57176 228.88226 -338.98269 0 1194900 -338.98325 -338.98325 2.0162253 2.9779259 1.393928 1.6768221 -338.98325 0 1195000 -338.98325 -338.98325 1.3184289 0.25709508 1.1068021 2.5913894 -338.98325 0 1195100 -338.98325 -338.98325 1.0228095 1.0670244 1.4074539 0.59395017 -338.98325 0 1195200 -338.98325 -338.98325 0.10928023 0.28895689 0.16124304 -0.12235923 -338.98325 0 1195300 -338.98325 -338.98325 0.021178569 0.015639992 -0.061180477 0.10907619 -338.98325 0 1195326 -338.98325 -338.98325 0.0078386364 0.02014597 0.0060397705 -0.0026698311 -338.98325 0 Loop time of 18.0432 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.982689842 -338.983254655 -338.983254655 Force two-norm initial, final = 0.684537 2.78037e-05 Force max component initial, final = 0.490365 2.39304e-05 Final line search alpha, max atom move = 1 2.39304e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.48 | 16.48 | 16.48 | 0.0 | 91.34 Neigh | 0.33144 | 0.33144 | 0.33144 | 0.0 | 1.84 Comm | 0.54602 | 0.54602 | 0.54602 | 0.0 | 3.03 Output | 0.013877 | 0.013877 | 0.013877 | 0.0 | 0.08 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.01 Other | | 0.6701 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1195326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195326 -338.9378 -338.9378 54.7992 -405.28223 291.85181 277.82802 -338.9378 0 1195400 -338.93851 -338.93851 6.3405612 16.230787 -0.33844558 3.1293425 -338.93851 0 1195500 -338.93853 -338.93853 -1.1030856 -3.9929732 0.26207734 0.42163891 -338.93853 0 1195600 -338.93853 -338.93853 -0.52739996 -0.68322359 -0.19972513 -0.69925116 -338.93853 0 1195700 -338.93853 -338.93853 -0.094149137 -0.04930065 0.036591644 -0.26973841 -338.93853 0 1195800 -338.93853 -338.93853 -0.019771611 -0.12407632 -0.16200981 0.2267713 -338.93853 0 1195900 -338.93853 -338.93853 0.037270584 0.1323716 0.11580092 -0.13636077 -338.93853 0 1196000 -338.93853 -338.93853 -0.010845813 -0.012667422 -0.012912807 -0.006957209 -338.93853 0 1196100 -338.93853 -338.93853 0.002401155 0.0020251396 0.004811664 0.00036666146 -338.93853 0 1196200 -338.93853 -338.93853 0.0022026148 0.0019307929 0.0032392217 0.0014378299 -338.93853 0 1196300 -338.93853 -338.93853 0.00034037438 0.00040325307 0.00030996593 0.00030790412 -338.93853 0 1196329 -338.93853 -338.93853 -0.00035701889 -0.00015382977 -0.00014333811 -0.00077388879 -338.93853 0 Loop time of 37.1476 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.937796831 -338.93852921 -338.93852921 Force two-norm initial, final = 0.685892 1.07703e-06 Force max component initial, final = 0.481222 9.18803e-07 Final line search alpha, max atom move = 1 9.18803e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.985 | 33.985 | 33.985 | 0.0 | 91.49 Neigh | 0.75026 | 0.75026 | 0.75026 | 0.0 | 2.02 Comm | 0.66767 | 0.66767 | 0.66767 | 0.0 | 1.80 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.039254 | 0.039254 | 0.039254 | 0.0 | 0.11 Other | | 1.704 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196329 -338.89142 -338.89142 55.978814 -370.13437 251.00948 287.06133 -338.89142 0 1196400 -338.89215 -338.89215 -4.3099112 -3.8897176 -0.012198064 -9.027818 -338.89215 0 1196500 -338.89216 -338.89216 0.18718663 0.32166749 0.065192293 0.17470011 -338.89216 0 1196600 -338.89216 -338.89216 0.022391668 -0.080708495 0.017730278 0.13015322 -338.89216 0 1196700 -338.89216 -338.89216 0.0085951836 -0.0079857123 0.02377896 0.0099923033 -338.89216 0 1196785 -338.89216 -338.89216 4.3217208e-06 0.0019116685 0.004312841 -0.0062115444 -338.89216 0 Loop time of 17.0369 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891424526 -338.892161684 -338.892161684 Force two-norm initial, final = 0.639432 1.80636e-05 Force max component initial, final = 0.439522 7.37525e-06 Final line search alpha, max atom move = 1 7.37525e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 90.96 Neigh | 0.44728 | 0.44728 | 0.44728 | 0.0 | 2.63 Comm | 0.33304 | 0.33304 | 0.33304 | 0.0 | 1.95 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.7586 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1196785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196785 -338.8492 -338.8492 53.475931 -308.91359 203.36019 265.98119 -338.8492 0 1196800 -338.84969 -338.84969 -0.80453849 -53.118278 19.215476 31.489187 -338.84969 0 1196900 -338.84979 -338.84979 -1.6964137 -3.1462002 -1.8951002 -0.04794056 -338.84979 0 1197000 -338.84979 -338.84979 -0.41718857 -0.17978486 -0.60129584 -0.47048503 -338.84979 0 1197100 -338.84979 -338.84979 -0.03766854 0.098327153 0.48349648 -0.69482926 -338.84979 0 1197200 -338.84979 -338.84979 -0.047968993 -0.12282504 -0.0094782291 -0.011603711 -338.84979 0 1197300 -338.84979 -338.84979 -0.012365907 -0.016993389 -0.012236091 -0.0078682392 -338.84979 0 1197400 -338.84979 -338.84979 -0.00092427625 -0.00043222114 -0.00058886244 -0.0017517452 -338.84979 0 1197500 -338.84979 -338.84979 1.8026432e-07 2.2667829e-05 1.8094142e-05 -4.0221178e-05 -338.84979 0 1197600 -338.84979 -338.84979 1.8452481e-09 6.1517376e-09 1.6527855e-09 -2.2687788e-09 -338.84979 0 1197700 -338.84979 -338.84979 2.0570644e-08 1.4324434e-08 2.6093608e-08 2.1293891e-08 -338.84979 0 1197720 -338.84979 -338.84979 -3.3329122e-09 -5.3588174e-09 -4.436777e-09 -2.0314231e-10 -338.84979 0 Loop time of 34.2675 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.84919676 -338.849794305 -338.849794305 Force two-norm initial, final = 0.549159 1.15188e-11 Force max component initial, final = 0.366857 6.36618e-12 Final line search alpha, max atom move = 1 6.36618e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.599 | 31.599 | 31.599 | 0.0 | 92.21 Neigh | 0.35855 | 0.35855 | 0.35855 | 0.0 | 1.05 Comm | 0.82036 | 0.82036 | 0.82036 | 0.0 | 2.39 Output | 0.020977 | 0.020977 | 0.020977 | 0.0 | 0.06 Modify | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 0.01 Other | | 1.466 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197720 -338.81545 -338.81545 41.348954 -236.58254 149.55138 211.07802 -338.81545 0 1197800 -338.81582 -338.81582 11.032453 22.001642 9.1050729 1.9906428 -338.81582 0 1197900 -338.81582 -338.81582 -0.31276256 0.83263099 -0.8707747 -0.90014397 -338.81582 0 1198000 -338.81582 -338.81582 -0.20220115 0.076058903 -0.83586467 0.15320231 -338.81582 0 1198100 -338.81582 -338.81582 -0.061421855 0.072377455 -0.10206777 -0.15457525 -338.81582 0 1198105 -338.81582 -338.81582 0.070514893 -0.0083005762 0.052624457 0.1672208 -338.81582 0 Loop time of 14.3839 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.815445927 -338.815820445 -338.815820445 Force two-norm initial, final = 0.423131 0.0002165 Force max component initial, final = 0.28098 0.000198588 Final line search alpha, max atom move = 1 0.000198588 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 92.53 Neigh | 0.37819 | 0.37819 | 0.37819 | 0.0 | 2.63 Comm | 0.22257 | 0.22257 | 0.22257 | 0.0 | 1.55 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.15 Other | | 0.4526 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198105 -338.79321 -338.79321 28.146845 -150.06188 93.488783 141.01363 -338.79321 0 1198200 -338.79337 -338.79337 -1.1497282 -0.30767785 -2.9411152 -0.20039152 -338.79337 0 1198300 -338.79337 -338.79337 -0.12161891 -0.041157328 -0.63903347 0.31533406 -338.79337 0 1198400 -338.79337 -338.79337 0.35179521 0.28778435 0.36549896 0.40210232 -338.79337 0 1198500 -338.79337 -338.79337 -0.083855715 -0.060897231 -0.14009483 -0.050575086 -338.79337 0 1198600 -338.79337 -338.79337 0.051405251 0.011790574 0.14353499 -0.0011098072 -338.79337 0 1198700 -338.79337 -338.79337 0.00056108612 0.016833017 -0.011204725 -0.0039450328 -338.79337 0 1198800 -338.79337 -338.79337 0.011921142 0.014286323 0.010384689 0.011092415 -338.79337 0 1198900 -338.79337 -338.79337 3.7824485e-08 1.4929427e-07 -3.2269156e-07 2.8687074e-07 -338.79337 0 1199000 -338.79337 -338.79337 -1.1877725e-08 -1.6006285e-08 -9.0989982e-09 -1.0527893e-08 -338.79337 0 1199100 -338.79337 -338.79337 -1.6742223e-09 -2.1325322e-09 1.5310382e-10 -3.0432384e-09 -338.79337 0 1199149 -338.79337 -338.79337 -8.8482552e-09 -1.1235347e-08 -8.0827857e-09 -7.2266329e-09 -338.79337 0 Loop time of 40.0099 on 1 procs for 1044 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 = -338.793208747 -338.793373257 -338.793373257 Force two-norm initial, final = 0.273234 1.86827e-11 Force max component initial, final = 0.178233 1.33468e-11 Final line search alpha, max atom move = 1 1.33468e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.943 | 36.943 | 36.943 | 0.0 | 92.33 Neigh | 0.25803 | 0.25803 | 0.25803 | 0.0 | 0.64 Comm | 0.83507 | 0.83507 | 0.83507 | 0.0 | 2.09 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.023374 | 0.023374 | 0.023374 | 0.0 | 0.06 Other | | 1.95 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199149 -338.78435 -338.78435 9.3663452 -59.951051 34.634259 53.415827 -338.78435 0 1199200 -338.78438 -338.78438 -1.8560157 -4.4166352 -0.12200852 -1.0294033 -338.78438 0 1199300 -338.78438 -338.78438 -0.59585693 0.47578382 -0.3633679 -1.8999867 -338.78438 0 1199400 -338.78438 -338.78438 0.1368479 -0.4239493 0.69229462 0.14219837 -338.78438 0 1199500 -338.78438 -338.78438 -0.035918539 -0.048953667 -0.023674993 -0.035126958 -338.78438 0 1199600 -338.78438 -338.78438 -0.042707239 -0.036996355 -0.022602421 -0.068522941 -338.78438 0 1199700 -338.78438 -338.78438 -0.0090437292 -0.032227376 -0.01628276 0.021378948 -338.78438 0 1199800 -338.78438 -338.78438 0.017995542 0.051049852 0.0062579662 -0.0033211931 -338.78438 0 1199900 -338.78438 -338.78438 -0.0034806939 -0.0031997451 -0.0052214829 -0.0020208537 -338.78438 0 1200000 -338.78438 -338.78438 4.0347852e-05 0.0026011499 -0.00095571854 -0.0015243878 -338.78438 0 1200100 -338.78438 -338.78438 0.00012757636 0.00019598666 -3.319274e-05 0.00021993516 -338.78438 0 1200200 -338.78438 -338.78438 -1.6428538e-06 1.4389914e-06 -9.709312e-06 3.3417594e-06 -338.78438 0 1200300 -338.78438 -338.78438 7.3062343e-08 8.3567388e-08 7.8009361e-08 5.7610281e-08 -338.78438 0 1200308 -338.78438 -338.78438 1.349696e-08 2.8934103e-08 1.1625226e-08 -6.8449968e-11 -338.78438 0 Loop time of 45.0073 on 1 procs for 1159 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 = -338.78435253 -338.784381539 -338.784381539 Force two-norm initial, final = 0.106043 3.81691e-11 Force max component initial, final = 0.0712087 3.43695e-11 Final line search alpha, max atom move = 1 3.43695e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.003 | 42.003 | 42.003 | 0.0 | 93.32 Neigh | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.45 Comm | 0.61403 | 0.61403 | 0.61403 | 0.0 | 1.36 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.00 Modify | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 0.01 Other | | 2.184 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200308 -338.78955 -338.78955 -7.262722 33.646325 -20.99234 -34.442151 -338.78955 0 1200400 -338.78957 -338.78957 -1.5323021 -3.115618 -1.4362793 -0.045009007 -338.78957 0 1200500 -338.78957 -338.78957 -0.46084351 0.075340418 -0.42370059 -1.0341704 -338.78957 0 1200600 -338.78957 -338.78957 0.093936733 -0.10347069 0.68210183 -0.29682094 -338.78957 0 1200695 -338.78957 -338.78957 0.024031596 0.011360982 0.027237544 0.033496263 -338.78957 0 Loop time of 14.9679 on 1 procs for 387 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 = -338.789553239 -338.789566501 -338.789566501 Force two-norm initial, final = 0.0640431 7.58377e-05 Force max component initial, final = 0.0409103 3.97872e-05 Final line search alpha, max atom move = 1 3.97872e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 92.61 Neigh | 0.092957 | 0.092957 | 0.092957 | 0.0 | 0.62 Comm | 0.25076 | 0.25076 | 0.25076 | 0.0 | 1.68 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.14 Other | | 0.7405 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200695 -338.80839 -338.80839 -22.781128 126.76245 -78.16366 -116.94218 -338.80839 0 1200700 -338.80847 -338.80847 -27.95432 -17.841079 -44.619937 -21.401943 -338.80847 0 1200800 -338.8085 -338.8085 -0.8442679 -4.0802768 1.969897 -0.42242391 -338.8085 0 1200900 -338.8085 -338.8085 0.12158602 0.68457088 0.97733199 -1.2971448 -338.8085 0 1201000 -338.80851 -338.80851 0.20043965 0.41429234 0.21535388 -0.02832727 -338.80851 0 1201100 -338.80851 -338.80851 0.10068877 0.092474996 0.13202744 0.077563866 -338.80851 0 1201200 -338.80851 -338.80851 0.021357563 0.049314096 0.02177604 -0.0070174464 -338.80851 0 1201299 -338.80851 -338.80851 -0.0033583598 -0.0023279819 0.025358823 -0.033105921 -338.80851 0 Loop time of 23.6938 on 1 procs for 604 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 = -338.808387299 -338.808505224 -338.808505224 Force two-norm initial, final = 0.228846 5.60081e-05 Force max component initial, final = 0.150567 3.93242e-05 Final line search alpha, max atom move = 1 3.93242e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.622 | 21.622 | 21.622 | 0.0 | 91.26 Neigh | 0.54906 | 0.54906 | 0.54906 | 0.0 | 2.32 Comm | 0.41319 | 0.41319 | 0.41319 | 0.0 | 1.74 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 1.108 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201299 -338.83931 -338.83931 -38.915221 210.14814 -134.98569 -191.90811 -338.83931 0 1201300 -338.83936 -338.83936 37.190084 47.09054 -2.472944 66.952655 -338.83936 0 1201400 -338.83961 -338.83961 0.31081886 1.1956909 3.8666322 -4.1298665 -338.83961 0 1201500 -338.83962 -338.83962 -0.11880527 -0.4068643 0.37747985 -0.32703135 -338.83962 0 1201600 -338.83962 -338.83962 -0.3562023 -0.13166058 -0.50070536 -0.43624098 -338.83962 0 1201700 -338.83962 -338.83962 0.14399982 0.083871212 0.23441805 0.11371021 -338.83962 0 1201800 -338.83962 -338.83962 -0.0051847738 -0.012432824 -0.0051137202 0.0019922228 -338.83962 0 1201875 -338.83962 -338.83962 0.00016637494 -8.2889665e-05 5.3713005e-05 0.00052830148 -338.83962 0 Loop time of 23.1949 on 1 procs for 576 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 = -338.839305104 -338.83961684 -338.83961684 Force two-norm initial, final = 0.380273 1.489e-06 Force max component initial, final = 0.249602 6.27526e-07 Final line search alpha, max atom move = 1 6.27526e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.938 | 20.938 | 20.938 | 0.0 | 90.27 Neigh | 0.87348 | 0.87348 | 0.87348 | 0.0 | 3.77 Comm | 0.36795 | 0.36795 | 0.36795 | 0.0 | 1.59 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.09 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.9936 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1201875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201875 -338.87955 -338.87955 -49.666011 285.19754 -186.98751 -247.20806 -338.87955 0 1201900 -338.88001 -338.88001 13.272389 3.0181323 5.3914183 31.407616 -338.88001 0 1202000 -338.88008 -338.88008 -0.7648757 -1.8671203 -0.6023995 0.17489271 -338.88008 0 1202100 -338.88008 -338.88008 -0.27186267 -0.5986636 0.17512477 -0.39204919 -338.88008 0 1202200 -338.88008 -338.88008 -0.019632504 -0.28289881 -0.011290551 0.23529185 -338.88008 0 1202300 -338.88008 -338.88008 -0.024892019 0.016978077 -0.028258185 -0.063395949 -338.88008 0 1202400 -338.88008 -338.88008 -0.0032582581 -0.016903628 -0.010103447 0.017232301 -338.88008 0 1202500 -338.88008 -338.88008 0.00016006499 0.00035157137 -7.406023e-05 0.00020268382 -338.88008 0 1202600 -338.88008 -338.88008 8.2425914e-09 3.3965554e-08 1.0979325e-08 -2.0217104e-08 -338.88008 0 1202674 -338.88008 -338.88008 3.4860778e-09 -1.525246e-08 1.6244351e-08 9.466343e-09 -338.88008 0 Loop time of 30.537 on 1 procs for 799 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 = -338.879553227 -338.880082646 -338.880082646 Force two-norm initial, final = 0.507929 3.13021e-11 Force max component initial, final = 0.338722 1.92949e-11 Final line search alpha, max atom move = 1 1.92949e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.324 | 27.324 | 27.324 | 0.0 | 89.48 Neigh | 1.1081 | 1.1081 | 1.1081 | 0.0 | 3.63 Comm | 0.63798 | 0.63798 | 0.63798 | 0.0 | 2.09 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.01 Other | | 1.465 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202674 -338.92512 -338.92512 -56.071578 344.63559 -234.23454 -278.61579 -338.92512 0 1202700 -338.92574 -338.92574 1.2178395 39.555977 -10.012921 -25.889537 -338.92574 0 1202800 -338.92581 -338.92581 4.1470257 2.3572687 -4.2664664 14.350275 -338.92581 0 1202900 -338.92581 -338.92581 -0.2123087 0.020432157 0.30895272 -0.96631099 -338.92581 0 1203000 -338.92581 -338.92581 0.35929507 0.1612763 0.8242922 0.092316697 -338.92581 0 1203100 -338.92581 -338.92581 -0.20889273 -0.2449573 -0.56029745 0.17857658 -338.92581 0 1203200 -338.92581 -338.92581 -6.678315e-05 -0.030001351 -0.021287806 0.051088807 -338.92581 0 1203300 -338.92581 -338.92581 0.02469688 0.032272508 0.032421304 0.0093968262 -338.92581 0 1203400 -338.92581 -338.92581 0.0078983419 0.013132042 0.0023763808 0.0081866028 -338.92581 0 1203500 -338.92581 -338.92581 -0.0043163214 -0.0087263456 0.0055760407 -0.0097986592 -338.92581 0 1203523 -338.92581 -338.92581 0.0061610418 0.018519355 0.0024953652 -0.0025315949 -338.92581 0 Loop time of 31.7485 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.925118463 -338.925814212 -338.925814212 Force two-norm initial, final = 0.603481 2.26887e-05 Force max component initial, final = 0.409287 2.19844e-05 Final line search alpha, max atom move = 1 2.19844e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.668 | 28.668 | 28.668 | 0.0 | 90.30 Neigh | 1.0425 | 1.0425 | 1.0425 | 0.0 | 3.28 Comm | 0.45076 | 0.45076 | 0.45076 | 0.0 | 1.42 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.01 Other | | 1.584 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 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 : 1203523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203523 -338.97072 -338.97072 -56.2488 387.07028 -277.6171 -278.19959 -338.97072 0 1203600 -338.97144 -338.97144 -15.659056 -32.323621 -23.070798 8.4172512 -338.97144 0 1203700 -338.97145 -338.97145 -0.15956224 0.2086336 0.063603471 -0.75092379 -338.97145 0 1203800 -338.97145 -338.97145 -0.50802328 -1.3305123 -0.30001599 0.10645848 -338.97145 0 1203900 -338.97145 -338.97145 0.021389612 -0.058723302 0.029405857 0.093486282 -338.97145 0 1204000 -338.97145 -338.97145 -0.027038949 -0.02123627 -0.029406951 -0.030473625 -338.97145 0 1204089 -338.97145 -338.97145 -0.0015409439 -0.0029435779 -0.001305653 -0.00037360082 -338.97145 0 Loop time of 21.0145 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.97071962 -338.971451763 -338.971451763 Force two-norm initial, final = 0.66246 4.58603e-06 Force max component initial, final = 0.45964 3.49388e-06 Final line search alpha, max atom move = 1 3.49388e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 90.94 Neigh | 0.49486 | 0.49486 | 0.49486 | 0.0 | 2.35 Comm | 0.43875 | 0.43875 | 0.43875 | 0.0 | 2.09 Output | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.08 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.01 Other | | 0.9522 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204089 -339.00997 -339.00997 -48.485827 403.35672 -310.11053 -238.70367 -339.00997 0 1204100 -339.01046 -339.01046 -9.2987144 4.5232672 -30.197728 -2.2216828 -339.01046 0 1204200 -339.01057 -339.01057 -0.85346979 -3.1894011 -2.7103809 3.3393726 -339.01057 0 1204300 -339.01057 -339.01057 0.081962842 -0.30593276 0.098147249 0.45367404 -339.01057 0 1204400 -339.01057 -339.01057 0.014101447 -0.014229251 0.77620773 -0.71967414 -339.01057 0 1204500 -339.01057 -339.01057 -0.019035706 -0.025080278 -0.027488484 -0.0045383552 -339.01057 0 1204559 -339.01057 -339.01057 0.0012667292 0.0010825574 0.0017723412 0.00094528919 -339.01057 0 Loop time of 17.5451 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.009969687 -339.010572803 -339.010572803 Force two-norm initial, final = 0.672721 4.29923e-06 Force max component initial, final = 0.478941 2.10497e-06 Final line search alpha, max atom move = 1 2.10497e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 89.71 Neigh | 0.4943 | 0.4943 | 0.4943 | 0.0 | 2.82 Comm | 0.35873 | 0.35873 | 0.35873 | 0.0 | 2.04 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.9514 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 1204559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204559 -339.03579 -339.03579 -30.265089 395.88063 -332.21769 -154.45821 -339.03579 0 1204600 -339.03614 -339.03614 6.0676779 -13.355828 10.778321 20.780542 -339.03614 0 1204700 -339.03615 -339.03615 -0.21023566 -0.57016542 -0.46456988 0.40402833 -339.03615 0 1204800 -339.03615 -339.03615 -0.32072803 -0.068023899 -0.95467154 0.060511344 -339.03615 0 1204900 -339.03615 -339.03615 -0.045011549 0.0843104 -0.13023008 -0.089114971 -339.03615 0 1205000 -339.03615 -339.03615 0.010516404 -0.06748513 -0.11778402 0.21681836 -339.03615 0 1205100 -339.03615 -339.03615 0.15350715 0.15150846 0.17321195 0.13580103 -339.03615 0 1205200 -339.03615 -339.03615 -0.03870419 -0.064515791 -0.058105901 0.0065091208 -339.03615 0 1205300 -339.03615 -339.03615 -0.01452645 -0.019563509 -0.012822591 -0.011193251 -339.03615 0 1205356 -339.03615 -339.03615 -0.025322061 -0.00025399529 -0.072310913 -0.0034012745 -339.03615 0 Loop time of 29.2704 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.035792315 -339.036152477 -339.036152477 Force two-norm initial, final = 0.642935 8.97684e-05 Force max component initial, final = 0.470032 8.58808e-05 Final line search alpha, max atom move = 1 8.58808e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.838 | 26.838 | 26.838 | 0.0 | 91.69 Neigh | 0.48359 | 0.48359 | 0.48359 | 0.0 | 1.65 Comm | 0.64668 | 0.64668 | 0.64668 | 0.0 | 2.21 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.08 Other | | 1.279 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 1205356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205356 -339.04119 -339.04119 -6.7332132 355.40401 -341.84641 -33.757234 -339.04119 0 1205400 -339.04136 -339.04136 4.9105454 5.0507085 6.7951463 2.8857815 -339.04136 0 1205500 -339.04137 -339.04137 -2.6962506 -2.5684446 -3.1113341 -2.4089732 -339.04137 0 1205600 -339.04137 -339.04137 -0.25272008 -1.584687 -0.41986825 1.246395 -339.04137 0 1205700 -339.04137 -339.04137 -0.64248792 -1.3977662 -0.63398003 0.10428247 -339.04137 0 1205800 -339.04137 -339.04137 -0.042476112 -0.026955511 -0.018848932 -0.081623893 -339.04137 0 1205900 -339.04137 -339.04137 0.020923198 0.021397341 0.024607868 0.016764386 -339.04137 0 1205922 -339.04137 -339.04137 -0.00052380075 -0.001370591 -0.0025907887 0.0023899774 -339.04137 0 Loop time of 20.7845 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.041188663 -339.041366561 -339.041366561 Force two-norm initial, final = 0.587132 6.52807e-06 Force max component initial, final = 0.421957 3.07701e-06 Final line search alpha, max atom move = 1 3.07701e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 92.33 Neigh | 0.31805 | 0.31805 | 0.31805 | 0.0 | 1.53 Comm | 0.2933 | 0.2933 | 0.2933 | 0.0 | 1.41 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.10 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.9602 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205922 -339.02041 -339.02041 26.510443 290.4012 -338.18964 127.31976 -339.02041 0 1206000 -339.02067 -339.02067 -1.5005838 5.1730915 -4.018115 -5.6567281 -339.02067 0 1206100 -339.02067 -339.02067 2.171609 0.038425998 2.9668208 3.5095802 -339.02067 0 1206200 -339.02067 -339.02067 0.18773782 0.33168274 -1.0670018 1.2985325 -339.02067 0 1206300 -339.02067 -339.02067 -0.086460566 -0.35791591 0.14168607 -0.043151865 -339.02067 0 1206400 -339.02067 -339.02067 0.035804122 0.14872712 0.09496637 -0.13628113 -339.02067 0 1206500 -339.02067 -339.02067 -0.0028445351 -0.024213607 0.005698923 0.0099810783 -339.02067 0 1206600 -339.02067 -339.02067 0.012006255 -0.039312204 0.0090914406 0.066239528 -339.02067 0 1206700 -339.02067 -339.02067 -0.00023908968 -0.009634184 -0.0036946079 0.012611523 -339.02067 0 1206800 -339.02067 -339.02067 0.00014840354 6.1639633e-05 -0.00012516147 0.00050873246 -339.02067 0 1206843 -339.02067 -339.02067 -6.1705446e-06 -2.0935848e-05 -3.3787234e-05 3.6211449e-05 -339.02067 0 Loop time of 33.8442 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.020413115 -339.020674267 -339.020674267 Force two-norm initial, final = 0.55256 1.00873e-07 Force max component initial, final = 0.401509 4.29893e-08 Final line search alpha, max atom move = 1 4.29893e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.273 | 31.273 | 31.273 | 0.0 | 92.40 Neigh | 0.5357 | 0.5357 | 0.5357 | 0.0 | 1.58 Comm | 0.8236 | 0.8236 | 0.8236 | 0.0 | 2.43 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.01 Other | | 1.209 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1206843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206843 -338.9702 -338.9702 62.29415 198.68456 -321.15002 309.34792 -338.9702 0 1206900 -338.97102 -338.97102 0.95299107 2.8850704 0.97828504 -1.0043822 -338.97102 0 1207000 -338.97104 -338.97104 0.26322055 -1.0473208 -0.031692452 1.8686749 -338.97104 0 1207100 -338.97104 -338.97104 -1.6143843 -1.5663615 -0.76649522 -2.5102962 -338.97104 0 1207200 -338.97104 -338.97104 -1.201107 -0.60326838 -1.7338044 -1.2662481 -338.97104 0 1207300 -338.97104 -338.97104 -0.14661044 -0.32503462 0.12096119 -0.23575789 -338.97104 0 1207400 -338.97104 -338.97104 0.051108943 0.061823942 0.1455326 -0.054029715 -338.97104 0 1207500 -338.97104 -338.97104 -0.03768005 -0.034589879 -0.11900816 0.040557888 -338.97104 0 1207600 -338.97104 -338.97104 0.00014431312 0.040663864 -0.013905777 -0.026325148 -338.97104 0 1207700 -338.97104 -338.97104 -0.00066667434 -0.00093105758 -0.00031786854 -0.00075109691 -338.97104 0 1207800 -338.97104 -338.97104 4.2738435e-05 3.4417934e-05 -3.3353367e-05 0.00012715074 -338.97104 0 1207810 -338.97104 -338.97104 -4.2068685e-06 -1.6320152e-06 -1.038198e-05 -6.0661034e-07 -338.97104 0 Loop time of 36.3221 on 1 procs for 967 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 = -338.970199021 -338.971044127 -338.971044127 Force two-norm initial, final = 0.590417 2.45383e-08 Force max component initial, final = 0.381293 1.2331e-08 Final line search alpha, max atom move = 1 1.2331e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.133 | 33.133 | 33.133 | 0.0 | 91.22 Neigh | 0.85144 | 0.85144 | 0.85144 | 0.0 | 2.34 Comm | 0.44108 | 0.44108 | 0.44108 | 0.0 | 1.21 Output | 0.016903 | 0.016903 | 0.016903 | 0.0 | 0.05 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 1.877 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1207810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207810 -338.89071 -338.89071 99.076587 92.404687 -292.16869 496.99377 -338.89071 0 1207900 -338.89263 -338.89263 -1.1591147 -0.52569366 -3.1393521 0.18770177 -338.89263 0 1208000 -338.89264 -338.89264 0.1490165 0.6165004 0.9475378 -1.1169887 -338.89264 0 1208100 -338.89264 -338.89264 -0.019852005 -0.12372475 0.0051457678 0.059022969 -338.89264 0 1208200 -338.89264 -338.89264 -0.044832166 -0.066857137 -0.014462224 -0.053177139 -338.89264 0 1208300 -338.89264 -338.89264 -0.00026868234 -0.0016161365 -6.5896103e-05 0.00087598563 -338.89264 0 1208400 -338.89264 -338.89264 -2.7577178e-06 -3.1594044e-06 -1.1995037e-06 -3.9142454e-06 -338.89264 0 1208500 -338.89264 -338.89264 1.4061228e-08 2.7366768e-08 1.3261861e-08 1.5550533e-09 -338.89264 0 1208515 -338.89264 -338.89264 3.8617372e-08 3.7600444e-08 5.0308577e-08 2.7943095e-08 -338.89264 0 Loop time of 27.0555 on 1 procs for 705 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 = -338.890709926 -338.892640874 -338.892640874 Force two-norm initial, final = 0.715871 8.1935e-11 Force max component initial, final = 0.590107 5.97564e-11 Final line search alpha, max atom move = 1 5.97564e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.882 | 24.882 | 24.882 | 0.0 | 91.97 Neigh | 0.40878 | 0.40878 | 0.40878 | 0.0 | 1.51 Comm | 0.54852 | 0.54852 | 0.54852 | 0.0 | 2.03 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 1.213 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208515 -338.78553 -338.78553 132.0393 -17.25141 -256.97991 670.34922 -338.78553 0 1208600 -338.78883 -338.78883 -2.8526389 -5.4464245 -3.4649368 0.35344442 -338.78883 0 1208700 -338.78887 -338.78887 0.95180909 1.1753122 0.39503006 1.285085 -338.78887 0 1208800 -338.78887 -338.78887 0.14759555 1.3421809 0.11606339 -1.0154576 -338.78887 0 1208900 -338.78887 -338.78887 -0.21077963 -0.2351376 -0.23532858 -0.16187269 -338.78887 0 1209000 -338.78887 -338.78887 -0.070265103 -0.029363908 -0.075847284 -0.10558412 -338.78887 0 1209100 -338.78887 -338.78887 0.093686014 0.13275048 0.098203143 0.050104423 -338.78887 0 1209200 -338.78887 -338.78887 -0.010948685 -0.029798316 -0.018240059 0.015192319 -338.78887 0 1209300 -338.78887 -338.78887 -1.3229326e-05 -0.00017052556 0.00014091137 -1.0073782e-05 -338.78887 0 1209400 -338.78887 -338.78887 -1.4533632e-07 -1.5983704e-07 -6.0734145e-08 -2.1543777e-07 -338.78887 0 1209500 -338.78887 -338.78887 6.0893826e-09 2.4285563e-08 5.7865951e-08 -6.3883367e-08 -338.78887 0 1209526 -338.78887 -338.78887 -1.6605135e-08 -2.5730602e-08 -1.2792528e-08 -1.1292274e-08 -338.78887 0 Loop time of 37.4021 on 1 procs for 1011 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 = -338.785532531 -338.788869993 -338.788869993 Force two-norm initial, final = 0.88554 3.73401e-11 Force max component initial, final = 0.796048 3.05628e-11 Final line search alpha, max atom move = 1 3.05628e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.512 | 34.512 | 34.512 | 0.0 | 92.27 Neigh | 0.76182 | 0.76182 | 0.76182 | 0.0 | 2.04 Comm | 0.49095 | 0.49095 | 0.49095 | 0.0 | 1.31 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.12 Other | | 1.593 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209526 -338.66089 -338.66089 159.95324 -118.11861 -217.13251 815.11084 -338.66089 0 1209600 -338.66555 -338.66555 -29.969069 -55.245778 -6.6634522 -27.997977 -338.66555 0 1209700 -338.66561 -338.66561 0.73596768 -0.01425457 1.5708165 0.65134108 -338.66561 0 1209800 -338.66561 -338.66561 -1.1804021 -1.1394145 -0.85947036 -1.5423215 -338.66561 0 1209900 -338.66562 -338.66562 0.24055494 0.26795093 0.20750819 0.24620568 -338.66562 0 1210000 -338.66562 -338.66562 -0.24899065 -0.12440095 -0.31839442 -0.30417657 -338.66562 0 1210100 -338.66562 -338.66562 -0.033663593 0.033407848 -0.038377883 -0.096020743 -338.66562 0 1210200 -338.66562 -338.66562 -0.03201579 0.035090712 0.04265975 -0.17379783 -338.66562 0 1210300 -338.66562 -338.66562 0.0095664218 0.0040822886 0.018309325 0.0063076521 -338.66562 0 1210374 -338.66562 -338.66562 3.9709391e-05 0.00016784018 0.00010523502 -0.00015394703 -338.66562 0 Loop time of 31.4343 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.660893916 -338.665615608 -338.665615608 Force two-norm initial, final = 1.05147 3.89886e-07 Force max component initial, final = 0.968134 1.99425e-07 Final line search alpha, max atom move = 1 1.99425e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 92.22 Neigh | 0.64913 | 0.64913 | 0.64913 | 0.0 | 2.07 Comm | 0.47585 | 0.47585 | 0.47585 | 0.0 | 1.51 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.12 Other | | 1.28 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1210374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210374 -338.52434 -338.52434 177.829 -201.39201 -178.68487 913.56386 -338.52434 0 1210400 -338.52942 -338.52942 -125.17737 -161.40014 -274.9624 60.830439 -338.52942 0 1210500 -338.53005 -338.53005 2.1788269 0.059471403 4.4005182 2.0764911 -338.53005 0 1210600 -338.53006 -338.53006 0.26863973 -1.105217 -1.5311773 3.4423134 -338.53006 0 1210700 -338.53007 -338.53007 -0.25897531 -0.66084801 0.46816847 -0.58424639 -338.53007 0 1210800 -338.53007 -338.53007 -0.24523585 0.15588635 -0.396644 -0.4949499 -338.53007 0 1210900 -338.53007 -338.53007 0.023404161 0.079504019 -0.05248149 0.043189954 -338.53007 0 1211000 -338.53007 -338.53007 0.05186211 0.0042057373 0.076151079 0.075229514 -338.53007 0 1211031 -338.53007 -338.53007 0.0072344027 0.004699579 -0.0083976594 0.025401289 -338.53007 0 Loop time of 25.0201 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.524339619 -338.530065794 -338.530065794 Force two-norm initial, final = 1.17534 4.00985e-05 Force max component initial, final = 1.08532 3.01692e-05 Final line search alpha, max atom move = 1 3.01692e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.454 | 22.454 | 22.454 | 0.0 | 89.74 Neigh | 1.0182 | 1.0182 | 1.0182 | 0.0 | 4.07 Comm | 0.58252 | 0.58252 | 0.58252 | 0.0 | 2.33 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.01 Other | | 0.9631 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1211031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211031 -338.38343 -338.38343 184.54448 -263.8856 -144.13665 961.65568 -338.38343 0 1211100 -338.38948 -338.38948 55.36093 117.26389 44.367802 4.4510959 -338.38948 0 1211200 -338.38956 -338.38956 -3.5433976 -5.714747 -4.8308147 -0.084631036 -338.38956 0 1211300 -338.38957 -338.38957 0.023997577 0.18443391 -0.32725137 0.2148102 -338.38957 0 1211400 -338.38957 -338.38957 0.33378446 0.96301497 -0.7949772 0.83331562 -338.38957 0 1211500 -338.38957 -338.38957 -0.00364496 0.051974221 0.018963478 -0.081872578 -338.38957 0 1211600 -338.38957 -338.38957 -0.013631109 -0.0042414541 0.025465148 -0.06211702 -338.38957 0 1211700 -338.38957 -338.38957 0.0083725024 -0.0057436199 0.010234795 0.020626332 -338.38957 0 1211799 -338.38957 -338.38957 -0.0087825317 -0.033333426 0.042680401 -0.03569457 -338.38957 0 Loop time of 29.0263 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.383432111 -338.389570562 -338.389570562 Force two-norm initial, final = 1.24254 7.84572e-05 Force max component initial, final = 1.14276 5.07326e-05 Final line search alpha, max atom move = 1 5.07326e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.778 | 25.778 | 25.778 | 0.0 | 88.81 Neigh | 1.2515 | 1.2515 | 1.2515 | 0.0 | 4.31 Comm | 0.5914 | 0.5914 | 0.5914 | 0.0 | 2.04 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.01 Other | | 1.403 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1211799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211799 -338.24486 -338.24486 185.78434 -299.76114 -111.2124 968.32655 -338.24486 0 1211800 -338.24536 -338.24536 -121.03459 -142.80888 -88.527761 -131.76713 -338.24536 0 1211900 -338.25083 -338.25083 -7.3345885 1.4107597 -23.567198 0.15267245 -338.25083 0 1212000 -338.25086 -338.25086 -1.7318754 -2.1238762 1.1303459 -4.2020958 -338.25086 0 1212100 -338.25087 -338.25087 -0.34227059 -0.74241362 -0.62239279 0.33799465 -338.25087 0 1212200 -338.25087 -338.25087 0.025945147 -0.25438028 0.462522 -0.13030627 -338.25087 0 1212300 -338.25087 -338.25087 -0.00060694224 0.011519089 -0.013764694 0.00042477767 -338.25087 0 1212400 -338.25087 -338.25087 -0.0035336785 -0.0062372251 0.00050380365 -0.0048676141 -338.25087 0 1212500 -338.25087 -338.25087 -0.00069041425 -0.00013515284 -0.0012602671 -0.00067582283 -338.25087 0 1212585 -338.25087 -338.25087 1.4493845e-08 1.0469677e-08 9.2706012e-09 2.3741256e-08 -338.25087 0 Loop time of 29.9889 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.244864221 -338.250873268 -338.250873268 Force two-norm initial, final = 1.25623 4.28271e-11 Force max component initial, final = 1.15102 2.82142e-11 Final line search alpha, max atom move = 1 2.82142e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.74 | 26.74 | 26.74 | 0.0 | 89.16 Neigh | 1.3891 | 1.3891 | 1.3891 | 0.0 | 4.63 Comm | 0.71084 | 0.71084 | 0.71084 | 0.0 | 2.37 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.018395 | 0.018395 | 0.018395 | 0.0 | 0.06 Other | | 1.131 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 125 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 : 1212585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212585 -338.11429 -338.11429 174.93301 -314.53851 -87.017301 926.35486 -338.11429 0 1212600 -338.11887 -338.11887 -2.7245153 -17.33718 -36.133008 45.296642 -338.11887 0 1212700 -338.11962 -338.11962 -1.1077143 15.475766 -4.2971924 -14.501716 -338.11962 0 1212800 -338.11966 -338.11966 0.42294592 1.4566177 1.1869694 -1.3747493 -338.11966 0 1212900 -338.11966 -338.11966 0.27603158 1.439208 0.58635538 -1.1974687 -338.11966 0 1213000 -338.11966 -338.11966 -1.2337888 -1.5131832 -0.98599193 -1.2021914 -338.11966 0 1213100 -338.11966 -338.11966 -0.016995376 0.21370348 0.16781924 -0.43250884 -338.11966 0 1213200 -338.11966 -338.11966 0.15923901 0.080118968 0.084965725 0.31263235 -338.11966 0 1213300 -338.11966 -338.11966 -0.050938629 -0.057598501 -0.050086892 -0.045130494 -338.11966 0 1213400 -338.11966 -338.11966 -0.059216326 0.022593512 -0.12137733 -0.078865158 -338.11966 0 1213500 -338.11966 -338.11966 0.05174267 0.028425173 0.046674641 0.080128196 -338.11966 0 1213600 -338.11966 -338.11966 -0.026955246 -0.045105085 0.02463304 -0.060393692 -338.11966 0 1213700 -338.11966 -338.11966 -0.0056686879 -0.0065033226 0.02858068 -0.039083421 -338.11966 0 1213800 -338.11966 -338.11966 0.0018257129 0.0018450723 0.0025068953 0.0011251712 -338.11966 0 1213848 -338.11966 -338.11966 -5.8878464e-06 -1.1711292e-05 -5.7773981e-06 -1.7484958e-07 -338.11966 0 Loop time of 47.1536 on 1 procs for 1263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.114287757 -338.119660992 -338.119660992 Force two-norm initial, final = 1.20908 1.77425e-08 Force max component initial, final = 1.10145 1.39324e-08 Final line search alpha, max atom move = 1 1.39324e-08 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.703 | 42.703 | 42.703 | 0.0 | 90.56 Neigh | 1.3322 | 1.3322 | 1.3322 | 0.0 | 2.83 Comm | 1.0237 | 1.0237 | 1.0237 | 0.0 | 2.17 Output | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.00 Modify | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 0.01 Other | | 2.091 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213848 -338.14436 -338.14436 -31.695393 5.3504429 69.434282 -169.8709 -338.14436 0 1213900 -338.14453 -338.14453 -2.684255 -4.8486477 -13.447979 10.243861 -338.14453 0 1214000 -338.14454 -338.14454 1.5489265 1.126184 4.5977663 -1.0771709 -338.14454 0 1214100 -338.14455 -338.14455 -0.52732541 -0.89423373 -0.93889358 0.25115108 -338.14455 0 1214200 -338.14455 -338.14455 -0.071687875 -0.43878506 0.06901867 0.15470277 -338.14455 0 1214300 -338.14455 -338.14455 -0.21367869 -0.47862918 0.19663752 -0.35904442 -338.14455 0 1214400 -338.14455 -338.14455 -0.038903548 -0.12053628 -0.043222176 0.047047816 -338.14455 0 1214465 -338.14455 -338.14455 -0.0066304364 -0.017883866 -0.0083094399 0.0063019965 -338.14455 0 Loop time of 23.5507 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.144359493 -338.144546624 -338.144546624 Force two-norm initial, final = 0.225631 2.84792e-05 Force max component initial, final = 0.202038 2.12694e-05 Final line search alpha, max atom move = 1 2.12694e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.75 | 20.75 | 20.75 | 0.0 | 88.11 Neigh | 1.1081 | 1.1081 | 1.1081 | 0.0 | 4.70 Comm | 0.63205 | 0.63205 | 0.63205 | 0.0 | 2.68 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 1.058 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1214465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214465 -338.02254 -338.02254 157.61942 -308.48372 -57.196239 838.53824 -338.02254 0 1214500 -338.02645 -338.02645 46.070044 34.88258 48.433521 54.89403 -338.02645 0 1214600 -338.02686 -338.02686 -11.725702 19.627138 -20.972594 -33.831651 -338.02686 0 1214700 -338.02687 -338.02687 -0.026960197 0.78074981 -1.5069014 0.64527104 -338.02687 0 1214800 -338.02687 -338.02687 -0.36741088 -0.10647002 -0.85958336 -0.13617926 -338.02687 0 1214900 -338.02687 -338.02687 0.1196769 -0.021103996 -0.10110656 0.48124126 -338.02687 0 1215000 -338.02687 -338.02687 0.0785157 0.055002217 0.17368172 0.0068631599 -338.02687 0 1215100 -338.02687 -338.02687 0.039562935 0.03282325 0.046588383 0.039277172 -338.02687 0 1215200 -338.02687 -338.02687 0.069223767 0.0761464 0.08104151 0.050483391 -338.02687 0 1215262 -338.02687 -338.02687 -0.02534201 -0.010856414 -0.034367267 -0.03080235 -338.02687 0 Loop time of 30.0858 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.022542647 -338.02687211 -338.02687211 Force two-norm initial, final = 1.10124 5.86111e-05 Force max component initial, final = 0.997271 4.0881e-05 Final line search alpha, max atom move = 1 4.0881e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 89.52 Neigh | 1.2721 | 1.2721 | 1.2721 | 0.0 | 4.23 Comm | 0.5863 | 0.5863 | 0.5863 | 0.0 | 1.95 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.01 Other | | 1.293 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1215262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215262 -337.92084 -337.92084 137.93451 -282.17186 -41.501713 737.47712 -337.92084 0 1215300 -337.92394 -337.92394 -14.572478 9.9888988 -33.618485 -20.087847 -337.92394 0 1215400 -337.92413 -337.92413 -1.276953 -1.3695374 2.9433664 -5.4046878 -337.92413 0 1215500 -337.92413 -337.92413 0.64542285 1.474478 0.59138704 -0.1295965 -337.92413 0 1215600 -337.92414 -337.92414 0.01125192 0.45805809 0.027094569 -0.4513969 -337.92414 0 1215700 -337.92414 -337.92414 -0.10845686 -0.086687866 -0.17553617 -0.063146563 -337.92414 0 1215800 -337.92414 -337.92414 0.069486406 0.065976199 0.065826001 0.076657019 -337.92414 0 1215900 -337.92414 -337.92414 0.0037981871 0.0026441117 0.0035386282 0.0052118214 -337.92414 0 1215968 -337.92414 -337.92414 -0.00011794463 -8.6928534e-05 -0.00012253421 -0.00014437114 -337.92414 0 Loop time of 26.5521 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.920835739 -337.924135441 -337.924135441 Force two-norm initial, final = 0.972123 5.77905e-07 Force max component initial, final = 0.877314 1.71724e-07 Final line search alpha, max atom move = 1 1.71724e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.991 | 23.991 | 23.991 | 0.0 | 90.35 Neigh | 0.90868 | 0.90868 | 0.90868 | 0.0 | 3.42 Comm | 0.52928 | 0.52928 | 0.52928 | 0.0 | 1.99 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022279 | 0.022279 | 0.022279 | 0.0 | 0.08 Other | | 1.101 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215968 -337.83665 -337.83665 113.5096 -242.80175 -29.862975 613.19354 -337.83665 0 1216000 -337.83877 -337.83877 -19.314694 -69.738539 42.484793 -30.690335 -337.83877 0 1216100 -337.83891 -337.83891 -4.3452329 -10.990054 1.5370175 -3.5826619 -337.83891 0 1216200 -337.83892 -337.83892 0.34763096 0.94035891 0.82998659 -0.72745261 -337.83892 0 1216300 -337.83892 -337.83892 -0.41649827 -0.60709979 -0.52588172 -0.11651331 -337.83892 0 1216400 -337.83892 -337.83892 -0.067073149 0.14322564 0.04709751 -0.39154259 -337.83892 0 1216500 -337.83892 -337.83892 -0.0037102526 -0.057931625 0.033194796 0.013606071 -337.83892 0 1216600 -337.83892 -337.83892 0.014638337 0.020168232 0.024794793 -0.0010480123 -337.83892 0 1216700 -337.83892 -337.83892 -0.0051674282 -0.0096412627 -0.0060996616 0.00023863963 -337.83892 0 1216800 -337.83892 -337.83892 1.8554997e-05 0.00011191421 -0.00040851518 0.00035226596 -337.83892 0 1216900 -337.83892 -337.83892 -0.0001986107 0.00022780226 -0.00067263132 -0.00015100303 -337.83892 0 1217000 -337.83892 -337.83892 -2.9361082e-05 -5.714606e-06 -5.4011167e-05 -2.8357473e-05 -337.83892 0 1217030 -337.83892 -337.83892 9.1373687e-06 9.0263425e-06 9.2420917e-06 9.1436718e-06 -337.83892 0 Loop time of 39.167 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.836651456 -337.838915943 -337.838915943 Force two-norm initial, final = 0.811448 1.88951e-08 Force max component initial, final = 0.729639 1.09987e-08 Final line search alpha, max atom move = 1 1.09987e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.912 | 35.912 | 35.912 | 0.0 | 91.69 Neigh | 0.75578 | 0.75578 | 0.75578 | 0.0 | 1.93 Comm | 0.71215 | 0.71215 | 0.71215 | 0.0 | 1.82 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.05 Modify | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 0.01 Other | | 1.763 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217030 -337.77169 -337.77169 88.692891 -191.16023 -19.298561 476.53746 -337.77169 0 1217100 -337.77301 -337.77301 -2.8706599 -0.27441701 -14.7653 6.4277374 -337.77301 0 1217200 -337.77304 -337.77304 1.4419816 1.7570857 4.0011019 -1.4322429 -337.77304 0 1217300 -337.77304 -337.77304 -1.664984 -2.0722051 -1.0845206 -1.8382262 -337.77304 0 1217400 -337.77305 -337.77305 0.63179647 1.5422233 0.97157355 -0.61840742 -337.77305 0 1217500 -337.77305 -337.77305 -0.32283762 -0.043022081 -0.80879222 -0.11669855 -337.77305 0 1217600 -337.77305 -337.77305 -0.26210734 -0.01584182 -0.31131551 -0.45916468 -337.77305 0 1217700 -337.77305 -337.77305 0.077047685 -0.043480934 0.22306192 0.051562074 -337.77305 0 1217800 -337.77305 -337.77305 -0.035803045 -0.05763456 -0.072286451 0.022511876 -337.77305 0 1217876 -337.77305 -337.77305 0.00018994327 0.00088313181 0.001910945 -0.002224247 -337.77305 0 Loop time of 31.3421 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.771688662 -337.773045296 -337.773045296 Force two-norm initial, final = 0.631335 5.89083e-06 Force max component initial, final = 0.567147 2.64697e-06 Final line search alpha, max atom move = 1 2.64697e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 90.96 Neigh | 0.74192 | 0.74192 | 0.74192 | 0.0 | 2.37 Comm | 0.65058 | 0.65058 | 0.65058 | 0.0 | 2.08 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.01 Other | | 1.437 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 Neighbor list builds = 58 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 : 1217876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217876 -337.72713 -337.72713 59.783563 -134.52503 -12.558639 326.43435 -337.72713 0 1217900 -337.72771 -337.72771 -0.19712145 1.6409983 2.6061295 -4.8384922 -337.72771 0 1218000 -337.72777 -337.72777 1.3013732 -0.80582447 2.634421 2.075523 -337.72777 0 1218100 -337.72777 -337.72777 -1.0622357 -0.63224972 -2.5756289 0.021171703 -337.72777 0 1218200 -337.72777 -337.72777 -0.37687832 -0.64731595 -0.2634807 -0.21983831 -337.72777 0 1218300 -337.72777 -337.72777 0.036511249 -0.0086480873 -0.058661254 0.17684309 -337.72777 0 1218400 -337.72777 -337.72777 0.015381875 0.040869249 0.012402954 -0.0071265775 -337.72777 0 1218500 -337.72777 -337.72777 -0.00044067597 0.006415046 -0.003855202 -0.0038818719 -337.72777 0 1218522 -337.72777 -337.72777 -0.00098931815 -0.0024055814 0.0013675416 -0.0019299147 -337.72777 0 Loop time of 24.0743 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.727125445 -337.727769042 -337.727769042 Force two-norm initial, final = 0.434155 4.25196e-06 Force max component initial, final = 0.388565 2.864e-06 Final line search alpha, max atom move = 1 2.864e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.995 | 21.995 | 21.995 | 0.0 | 91.36 Neigh | 0.64091 | 0.64091 | 0.64091 | 0.0 | 2.66 Comm | 0.35517 | 0.35517 | 0.35517 | 0.0 | 1.48 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.09 Other | | 1.061 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 1218522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218522 -337.70367 -337.70367 32.151952 -70.659877 -5.3598975 172.47563 -337.70367 0 1218600 -337.70385 -337.70385 5.8333618 -1.9933414 8.785889 10.707538 -337.70385 0 1218700 -337.70386 -337.70386 -0.15969372 -0.53170062 0.31510442 -0.26248495 -337.70386 0 1218800 -337.70386 -337.70386 -0.2127867 -0.72423726 0.18695099 -0.10107382 -337.70386 0 1218900 -337.70386 -337.70386 -0.023671054 -0.041133895 -0.10570512 0.075825858 -337.70386 0 1219000 -337.70386 -337.70386 0.0054931801 0.0068463144 -0.0045595711 0.014192797 -337.70386 0 1219100 -337.70386 -337.70386 -0.00020312313 0.012587599 -0.00089389572 -0.012303073 -337.70386 0 1219200 -337.70386 -337.70386 -0.004295122 -0.0057987674 -0.0071675359 8.0937419e-05 -337.70386 0 1219300 -337.70386 -337.70386 -2.1513807e-07 -3.7403833e-07 -3.7817528e-07 1.0679939e-07 -337.70386 0 1219358 -337.70386 -337.70386 -2.8848288e-08 -5.5480054e-08 -5.6406999e-08 2.534219e-08 -337.70386 0 Loop time of 30.7438 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.703667515 -337.703855292 -337.703855292 Force two-norm initial, final = 0.229443 1.15979e-10 Force max component initial, final = 0.205326 6.71531e-11 Final line search alpha, max atom move = 1 6.71531e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.377 | 28.377 | 28.377 | 0.0 | 92.30 Neigh | 0.41465 | 0.41465 | 0.41465 | 0.0 | 1.35 Comm | 0.53216 | 0.53216 | 0.53216 | 0.0 | 1.73 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.0022395 | 0.0022395 | 0.0022395 | 0.0 | 0.01 Other | | 1.418 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 1219358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219358 -337.70167 -337.70167 1.9123712 -8.2174375 -0.73955343 14.694104 -337.70167 0 1219400 -337.70168 -337.70168 -1.7022529 -2.0020982 -1.2143888 -1.8902717 -337.70168 0 1219500 -337.70168 -337.70168 1.4061134 0.73935687 1.9015059 1.5774776 -337.70168 0 1219600 -337.70168 -337.70168 0.53663585 0.6251372 0.99235777 -0.0075874172 -337.70168 0 1219700 -337.70168 -337.70168 -0.78121528 -1.4632091 -0.85745264 -0.022984097 -337.70168 0 1219800 -337.70168 -337.70168 0.10588753 0.05951288 0.15223686 0.10591285 -337.70168 0 1219817 -337.70168 -337.70168 -0.030957006 -0.038265089 -0.027280475 -0.027325455 -337.70168 0 Loop time of 16.7627 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.701666639 -337.701679348 -337.701679348 Force two-norm initial, final = 0.0251541 8.44051e-05 Force max component initial, final = 0.0174938 4.55563e-05 Final line search alpha, max atom move = 1 4.55563e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.83 | 15.83 | 15.83 | 0.0 | 94.44 Neigh | 0.0485 | 0.0485 | 0.0485 | 0.0 | 0.29 Comm | 0.22605 | 0.22605 | 0.22605 | 0.0 | 1.35 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.6566 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219817 -337.72117 -337.72117 -27.125962 54.361555 5.030429 -140.76987 -337.72117 0 1219900 -337.72129 -337.72129 -0.86215886 -3.0785627 -1.2005615 1.6926476 -337.72129 0 1220000 -337.7213 -337.7213 0.91659254 1.4176298 1.7827793 -0.45063146 -337.7213 0 1220100 -337.7213 -337.7213 0.93935993 0.35709953 0.94523983 1.5157404 -337.7213 0 1220200 -337.7213 -337.7213 0.24038532 0.12800682 0.24654746 0.34660167 -337.7213 0 1220300 -337.7213 -337.7213 -0.075282932 0.0026147556 -0.080268757 -0.14819479 -337.7213 0 1220400 -337.7213 -337.7213 0.016585314 -0.039919475 -0.0073386823 0.097014098 -337.7213 0 1220500 -337.7213 -337.7213 -0.00071585642 0.0063656606 -0.0038383915 -0.0046748383 -337.7213 0 1220600 -337.7213 -337.7213 1.4689279e-08 7.0889953e-08 4.3478772e-08 -7.0300887e-08 -337.7213 0 1220683 -337.7213 -337.7213 9.3917766e-09 3.1118183e-07 -2.8231084e-07 -6.9565257e-10 -337.7213 0 Loop time of 31.8154 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.721166406 -337.721295383 -337.721295383 Force two-norm initial, final = 0.185962 5.01897e-10 Force max component initial, final = 0.167592 3.70443e-10 Final line search alpha, max atom move = 1 3.70443e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.469 | 29.469 | 29.469 | 0.0 | 92.63 Neigh | 0.36762 | 0.36762 | 0.36762 | 0.0 | 1.16 Comm | 0.51406 | 0.51406 | 0.51406 | 0.0 | 1.62 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.07 Other | | 1.441 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220683 -337.76187 -337.76187 -53.588958 118.26532 11.255816 -290.28801 -337.76187 0 1220700 -337.7623 -337.7623 32.51404 106.60907 37.271115 -46.338066 -337.7623 0 1220800 -337.76239 -337.76239 0.10563518 6.7602415 1.3321474 -7.7754833 -337.76239 0 1220900 -337.76239 -337.76239 2.3246993 1.9518956 2.3342069 2.6879955 -337.76239 0 1221000 -337.76239 -337.76239 0.40010354 -0.506849 0.37440214 1.3327575 -337.76239 0 1221100 -337.76239 -337.76239 0.50981315 1.2705853 0.059984064 0.19887006 -337.76239 0 1221200 -337.76239 -337.76239 -0.114097 -0.27188927 -0.033380694 -0.037021044 -337.76239 0 1221300 -337.76239 -337.76239 -0.00087477155 -0.033732896 0.016163929 0.014944652 -337.76239 0 1221400 -337.76239 -337.76239 0.0003334731 -0.0029653892 0.0010018722 0.0029639363 -337.76239 0 1221500 -337.76239 -337.76239 0.00084225171 0.0031742041 0.0057397522 -0.0063872012 -337.76239 0 1221600 -337.76239 -337.76239 2.7572598e-05 -2.1564287e-05 0.00047616336 -0.00037188128 -337.76239 0 1221700 -337.76239 -337.76239 3.3638057e-05 3.7387652e-05 4.6303948e-05 1.7222572e-05 -337.76239 0 1221800 -337.76239 -337.76239 -5.308836e-06 -4.4355229e-06 -4.4761246e-06 -7.0148605e-06 -337.76239 0 1221814 -337.76239 -337.76239 -2.554921e-07 -2.1714453e-07 -2.4272353e-07 -3.0660825e-07 -337.76239 0 Loop time of 41.9173 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.761869161 -337.762392284 -337.762392284 Force two-norm initial, final = 0.385438 5.91303e-10 Force max component initial, final = 0.345581 3.65027e-10 Final line search alpha, max atom move = 1 3.65027e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.472 | 38.472 | 38.472 | 0.0 | 91.78 Neigh | 0.61412 | 0.61412 | 0.61412 | 0.0 | 1.47 Comm | 0.82538 | 0.82538 | 0.82538 | 0.0 | 1.97 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Modify | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 0.01 Other | | 2.002 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76374 ave 76374 max 76374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76374 Ave neighs/atom = 658.397 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 : 1221814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221814 -337.82312 -337.82312 -79.488757 175.0393 18.601677 -432.10725 -337.82312 0 1221900 -337.82425 -337.82425 -11.336542 -10.612669 -2.2251544 -21.171802 -337.82425 0 1222000 -337.82428 -337.82428 3.0221063 4.8505854 0.15642133 4.0593122 -337.82428 0 1222100 -337.82429 -337.82429 -0.1551424 -0.16419851 -0.85799302 0.55676434 -337.82429 0 1222200 -337.82429 -337.82429 -0.031303931 -0.0089655146 -0.10717859 0.022232307 -337.82429 0 1222300 -337.82429 -337.82429 0.32132329 0.35857675 0.21645915 0.38893398 -337.82429 0 1222400 -337.82429 -337.82429 -0.024098278 0.052943501 0.16963487 -0.2948732 -337.82429 0 1222500 -337.82429 -337.82429 0.10844891 0.12570701 0.14391147 0.055728228 -337.82429 0 1222600 -337.82429 -337.82429 0.017020606 -0.080494458 0.059086435 0.072469841 -337.82429 0 1222700 -337.82429 -337.82429 -0.027824369 -0.027775089 -0.019054 -0.036644017 -337.82429 0 1222776 -337.82429 -337.82429 -0.015349392 -0.015945558 -0.0056676679 -0.024434949 -337.82429 0 Loop time of 36.1662 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.823120671 -337.824285609 -337.824285609 Force two-norm initial, final = 0.573255 4.29917e-05 Force max component initial, final = 0.514363 2.90884e-05 Final line search alpha, max atom move = 1 2.90884e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.622 | 32.622 | 32.622 | 0.0 | 90.20 Neigh | 1.2023 | 1.2023 | 1.2023 | 0.0 | 3.32 Comm | 0.59903 | 0.59903 | 0.59903 | 0.0 | 1.66 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.06 Other | | 1.719 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76390 ave 76390 max 76390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76390 Ave neighs/atom = 658.534 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 : 1222776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222776 -337.90384 -337.90384 -103.15534 224.34428 27.557173 -561.36747 -337.90384 0 1222800 -337.90554 -337.90554 0.40849209 -77.814453 65.57035 13.469579 -337.90554 0 1222900 -337.90584 -337.90584 -2.368889 -1.0627 -0.87174591 -5.1722211 -337.90584 0 1223000 -337.90584 -337.90584 0.31217098 -0.50955648 0.074871018 1.3711984 -337.90584 0 1223100 -337.90584 -337.90584 -0.25209806 -0.11846419 0.10450281 -0.74233281 -337.90584 0 1223200 -337.90584 -337.90584 0.13019011 -0.35201075 0.58305554 0.15952554 -337.90584 0 1223300 -337.90584 -337.90584 0.025575683 -0.07285431 -0.050697352 0.20027871 -337.90584 0 1223400 -337.90584 -337.90584 -0.031974421 -0.0073844242 0.0091594745 -0.097698314 -337.90584 0 1223500 -337.90584 -337.90584 0.0038494738 0.01516857 0.027346477 -0.030966625 -337.90584 0 1223600 -337.90584 -337.90584 0.00082304909 -0.0080128543 0.0050321473 0.0054498543 -337.90584 0 1223647 -337.90584 -337.90584 -0.00049630889 0.0008102374 -0.0035722913 0.0012731273 -337.90584 0 Loop time of 32.438 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.903837187 -337.905837243 -337.905837243 Force two-norm initial, final = 0.743658 8.76373e-06 Force max component initial, final = 0.668129 4.25111e-06 Final line search alpha, max atom move = 1 4.25111e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.783 | 29.783 | 29.783 | 0.0 | 91.81 Neigh | 0.6156 | 0.6156 | 0.6156 | 0.0 | 1.90 Comm | 0.61692 | 0.61692 | 0.61692 | 0.0 | 1.90 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.07 Other | | 1.4 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 1223647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223647 -338.00237 -338.00237 -126.70841 260.7273 37.02135 -677.87389 -338.00237 0 1223700 -338.0052 -338.0052 -5.3060731 -15.214453 0.21777633 -0.92154264 -338.0052 0 1223800 -338.00533 -338.00533 -1.7099596 3.088338 -1.5621816 -6.656035 -338.00533 0 1223900 -338.00534 -338.00534 -0.83596154 -0.21150934 -0.7408416 -1.5555337 -338.00534 0 1224000 -338.00534 -338.00534 -0.4218156 -5.4893778 0.9927955 3.2311355 -338.00534 0 1224100 -338.00534 -338.00534 -0.32224556 -0.2942572 0.092865056 -0.76534454 -338.00534 0 1224200 -338.00534 -338.00534 0.02328213 0.023648629 0.015564684 0.030633076 -338.00534 0 1224300 -338.00534 -338.00534 -0.0058222381 -0.0050816562 -0.0037163056 -0.0086687526 -338.00534 0 1224400 -338.00534 -338.00534 1.7266544e-05 -0.00026669001 -0.00023162274 0.00055011238 -338.00534 0 1224500 -338.00534 -338.00534 -3.863727e-07 -5.3055783e-07 -6.9808606e-07 6.9525773e-08 -338.00534 0 1224501 -338.00534 -338.00534 9.572436e-09 6.1002825e-08 -3.510565e-08 2.8201335e-09 -338.00534 0 Loop time of 32.2826 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.002373977 -338.005338062 -338.005338062 Force two-norm initial, final = 0.893853 1.51028e-10 Force max component initial, final = 0.806637 7.25597e-11 Final line search alpha, max atom move = 1 7.25597e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.452 | 29.452 | 29.452 | 0.0 | 91.23 Neigh | 0.8745 | 0.8745 | 0.8745 | 0.0 | 2.71 Comm | 0.49322 | 0.49322 | 0.49322 | 0.0 | 1.53 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.022605 | 0.022605 | 0.022605 | 0.0 | 0.07 Other | | 1.44 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224501 -338.11645 -338.11645 -143.92471 288.26539 51.180121 -771.21962 -338.11645 0 1224600 -338.12038 -338.12038 -0.0091661294 3.992643 0.58737047 -4.6075119 -338.12038 0 1224700 -338.12039 -338.12039 1.0652707 1.7581039 0.12900735 1.3087008 -338.12039 0 1224800 -338.12039 -338.12039 0.80562861 1.5343492 -0.31916599 1.2017027 -338.12039 0 1224900 -338.12039 -338.12039 0.1628231 0.542611 -0.009232738 -0.044908955 -338.12039 0 1225000 -338.12039 -338.12039 0.23593444 0.026393678 0.205995 0.47541463 -338.12039 0 1225100 -338.12039 -338.12039 -0.073872137 -0.22244483 -0.10816366 0.10899208 -338.12039 0 1225200 -338.12039 -338.12039 -0.035975037 -0.039271145 -0.10638663 0.037732664 -338.12039 0 1225300 -338.12039 -338.12039 -0.00041779625 -0.00036187818 -0.00045393103 -0.00043757955 -338.12039 0 1225400 -338.12039 -338.12039 -1.3435546e-05 -1.2601163e-05 -1.433083e-05 -1.3374644e-05 -338.12039 0 1225500 -338.12039 -338.12039 -1.6177036e-08 -2.0427604e-08 3.0181778e-08 -5.8285283e-08 -338.12039 0 1225575 -338.12039 -338.12039 -6.7091481e-10 -2.0317967e-09 -4.6613527e-09 4.6804049e-09 -338.12039 0 Loop time of 39.9809 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.11645137 -338.120388222 -338.120388222 Force two-norm initial, final = 1.01434 8.60488e-12 Force max component initial, final = 0.917501 5.56903e-12 Final line search alpha, max atom move = 1 5.56903e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.837 | 36.837 | 36.837 | 0.0 | 92.14 Neigh | 0.66456 | 0.66456 | 0.66456 | 0.0 | 1.66 Comm | 0.73772 | 0.73772 | 0.73772 | 0.0 | 1.85 Output | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.05 Modify | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.01 Other | | 1.717 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 1225575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225575 -338.24284 -338.24284 -159.26598 294.72805 68.017481 -840.54347 -338.24284 0 1225600 -338.24686 -338.24686 -42.183451 -71.132663 67.583184 -123.00087 -338.24686 0 1225700 -338.24758 -338.24758 4.2280531 5.7511458 10.55136 -3.618347 -338.24758 0 1225800 -338.24763 -338.24763 -1.9850501 -0.93925291 -3.7881295 -1.2277678 -338.24763 0 1225900 -338.24763 -338.24763 -0.13145206 0.032122418 0.98574715 -1.4122257 -338.24763 0 1226000 -338.24763 -338.24763 -0.3186103 -0.33169236 0.068625881 -0.69276443 -338.24763 0 1226100 -338.24763 -338.24763 -0.54814067 -0.76161497 -0.73080678 -0.15200025 -338.24763 0 1226200 -338.24763 -338.24763 -0.070886569 -0.11811127 -0.073514092 -0.021034346 -338.24763 0 1226300 -338.24763 -338.24763 0.0043231529 0.0042917601 0.0043942329 0.0042834657 -338.24763 0 1226400 -338.24763 -338.24763 -2.6202849e-05 -5.4696581e-05 1.1658936e-06 -2.5077859e-05 -338.24763 0 1226500 -338.24763 -338.24763 -6.098028e-09 -9.2325252e-09 -6.1175952e-09 -2.9439635e-09 -338.24763 0 1226575 -338.24763 -338.24763 -3.3927959e-10 -5.6125684e-10 -7.9932769e-10 3.4274577e-10 -338.24763 0 Loop time of 38.1068 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.242840783 -338.247633184 -338.247633184 Force two-norm initial, final = 1.09907 2.18179e-12 Force max component initial, final = 0.999713 9.50485e-13 Final line search alpha, max atom move = 1 9.50485e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.073 | 34.073 | 34.073 | 0.0 | 89.41 Neigh | 1.4928 | 1.4928 | 1.4928 | 0.0 | 3.92 Comm | 0.78709 | 0.78709 | 0.78709 | 0.0 | 2.07 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 0.01 Other | | 1.751 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226575 -338.37727 -338.37727 -168.13471 285.69748 89.12757 -879.22917 -338.37727 0 1226600 -338.38178 -338.38178 -18.093093 -39.347952 61.429719 -76.361046 -338.38178 0 1226700 -338.38257 -338.38257 10.807522 24.046483 2.0171041 6.3589796 -338.38257 0 1226800 -338.38264 -338.38264 -3.3376402 2.120855 -6.3986272 -5.7351483 -338.38264 0 1226900 -338.38264 -338.38264 0.24551271 -1.3837732 2.708168 -0.58785664 -338.38264 0 1227000 -338.38264 -338.38264 -0.77003882 -1.5119046 -0.88792772 0.089715816 -338.38264 0 1227100 -338.38264 -338.38264 0.17133818 -0.18060521 -0.047632661 0.74225242 -338.38264 0 1227200 -338.38264 -338.38264 0.0044892616 -0.18358387 -0.080340836 0.27739249 -338.38264 0 1227300 -338.38264 -338.38264 0.11819395 -0.0031773462 0.15556928 0.20218992 -338.38264 0 1227400 -338.38265 -338.38265 0.025480963 -0.039297956 0.067370578 0.048370267 -338.38265 0 1227500 -338.38265 -338.38265 0.013954374 -0.026785194 0.043024357 0.02562396 -338.38265 0 1227600 -338.38265 -338.38265 -0.009642874 0.01849125 -0.013749223 -0.033670649 -338.38265 0 1227700 -338.38265 -338.38265 -0.0059857658 -0.0067619838 -0.0083250595 -0.002870254 -338.38265 0 1227743 -338.38265 -338.38265 0.0010098572 0.00091410698 -0.0006533621 0.0027688268 -338.38265 0 Loop time of 44.2556 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.377268859 -338.382645025 -338.382645025 Force two-norm initial, final = 1.14335 3.58507e-06 Force max component initial, final = 1.04543 3.29293e-06 Final line search alpha, max atom move = 1 3.29293e-06 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.017 | 40.017 | 40.017 | 0.0 | 90.42 Neigh | 1.4294 | 1.4294 | 1.4294 | 0.0 | 3.23 Comm | 0.70025 | 0.70025 | 0.70025 | 0.0 | 1.58 Output | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.00 Modify | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.04 Other | | 2.089 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 129 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227743 -338.51427 -338.51427 -168.49437 253.86897 116.4667 -875.81879 -338.51427 0 1227800 -338.51954 -338.51954 -4.8211752 3.7190674 -41.655978 23.473385 -338.51954 0 1227900 -338.51979 -338.51979 -4.1276241 1.837605 -10.178981 -4.0414968 -338.51979 0 1228000 -338.51979 -338.51979 0.02057295 0.44515701 -0.24959073 -0.13384742 -338.51979 0 1228100 -338.51979 -338.51979 0.68390365 0.37763937 0.25870558 1.415366 -338.51979 0 1228200 -338.51979 -338.51979 0.037756388 0.035345171 -0.013201882 0.091125876 -338.51979 0 1228300 -338.51979 -338.51979 -0.035875901 -0.041196057 -0.027641747 -0.038789899 -338.51979 0 1228400 -338.51979 -338.51979 0.00051912957 0.0011612484 -0.005211414 0.0056075543 -338.51979 0 1228500 -338.51979 -338.51979 1.386522e-06 -6.5727433e-05 6.7324297e-05 2.5627021e-06 -338.51979 0 1228600 -338.51979 -338.51979 5.5611838e-08 8.6180573e-08 8.9142338e-08 -8.4873987e-09 -338.51979 0 1228646 -338.51979 -338.51979 -2.974427e-09 -6.1961169e-09 1.7559824e-09 -4.4831466e-09 -338.51979 0 Loop time of 34.4633 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.514266488 -338.51979441 -338.51979441 Force two-norm initial, final = 1.13289 1.45127e-11 Force max component initial, final = 1.04108 7.3613e-12 Final line search alpha, max atom move = 1 7.3613e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.222 | 31.222 | 31.222 | 0.0 | 90.60 Neigh | 1.2137 | 1.2137 | 1.2137 | 0.0 | 3.52 Comm | 0.60776 | 0.60776 | 0.60776 | 0.0 | 1.76 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.02273 | 0.02273 | 0.02273 | 0.0 | 0.07 Other | | 1.396 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 119 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 : 1228646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228646 -338.64724 -338.64724 -160.22654 204.30363 148.26173 -833.24497 -338.64724 0 1228700 -338.6522 -338.6522 40.985303 69.092856 75.08435 -21.221296 -338.6522 0 1228800 -338.6524 -338.6524 -0.28433398 -1.4580932 1.2373323 -0.63224107 -338.6524 0 1228900 -338.6524 -338.6524 -0.73695054 -1.3747696 -0.84054428 0.0044622035 -338.6524 0 1229000 -338.6524 -338.6524 -0.012515169 0.0023241908 -0.0014174614 -0.038452236 -338.6524 0 1229100 -338.6524 -338.6524 0.0029815559 0.010425447 0.065879468 -0.067360247 -338.6524 0 1229200 -338.6524 -338.6524 0.0019224446 0.024047389 -0.034170762 0.015890707 -338.6524 0 1229300 -338.6524 -338.6524 -0.016612267 0.0041650816 -0.026956296 -0.027045586 -338.6524 0 1229400 -338.6524 -338.6524 2.5222688e-05 0.0068451646 -0.0033448996 -0.0034245969 -338.6524 0 1229500 -338.6524 -338.6524 -0.00089967979 -0.0015515044 -0.00040654142 -0.00074099357 -338.6524 0 1229600 -338.6524 -338.6524 -7.0508109e-06 3.099581e-06 -1.7558989e-05 -6.693025e-06 -338.6524 0 1229683 -338.6524 -338.6524 1.9179465e-07 3.9236046e-07 1.8167114e-08 1.6485638e-07 -338.6524 0 Loop time of 38.9015 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.647240846 -338.652403311 -338.652403311 Force two-norm initial, final = 1.07387 6.11962e-10 Force max component initial, final = 0.990189 4.66036e-10 Final line search alpha, max atom move = 1 4.66036e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.53 | 35.53 | 35.53 | 0.0 | 91.33 Neigh | 0.98373 | 0.98373 | 0.98373 | 0.0 | 2.53 Comm | 0.60865 | 0.60865 | 0.60865 | 0.0 | 1.56 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.019061 | 0.019061 | 0.019061 | 0.0 | 0.05 Other | | 1.76 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1229683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229683 -338.76882 -338.76882 -146.23049 130.30543 181.31292 -750.30983 -338.76882 0 1229700 -338.77234 -338.77234 46.909929 93.891916 -52.47009 99.307962 -338.77234 0 1229800 -338.77309 -338.77309 -1.5691624 -13.983623 0.54558093 8.7305549 -338.77309 0 1229900 -338.77311 -338.77311 0.41894052 -2.3261123 3.8074016 -0.22446773 -338.77311 0 1230000 -338.77311 -338.77311 -0.16838085 -0.27268862 -2.5890719 2.356618 -338.77311 0 1230100 -338.77311 -338.77311 -0.20215811 -1.3625876 -0.1516888 0.90780207 -338.77311 0 1230200 -338.77311 -338.77311 -0.29974342 -0.27800903 -0.63937016 0.018148927 -338.77311 0 1230300 -338.77311 -338.77311 -0.078603884 -0.36880478 -0.32716351 0.46015663 -338.77311 0 1230400 -338.77311 -338.77311 0.18011097 0.11868184 0.078323618 0.34332745 -338.77311 0 1230500 -338.77311 -338.77311 -0.084041007 -0.096586962 -0.16415293 0.0086168692 -338.77311 0 1230596 -338.77311 -338.77311 -0.0018036945 -0.001782284 -0.0044070175 0.00077821815 -338.77311 0 Loop time of 34.8184 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.768821517 -338.773111561 -338.773111561 Force two-norm initial, final = 0.966034 6.25826e-06 Force max component initial, final = 0.8914 5.23413e-06 Final line search alpha, max atom move = 1 5.23413e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.238 | 31.238 | 31.238 | 0.0 | 89.72 Neigh | 1.2391 | 1.2391 | 1.2391 | 0.0 | 3.56 Comm | 0.72613 | 0.72613 | 0.72613 | 0.0 | 2.09 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.01 Other | | 1.612 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230596 -338.87159 -338.87159 -122.50499 38.936367 218.74288 -625.19423 -338.87159 0 1230600 -338.87339 -338.87339 299.68001 470.20245 208.9404 219.89717 -338.87339 0 1230700 -338.87462 -338.87462 -4.2614056 3.8177155 -12.717664 -3.8842683 -338.87462 0 1230800 -338.87465 -338.87465 0.68503418 0.70746488 1.7589497 -0.41131202 -338.87465 0 1230900 -338.87465 -338.87465 0.51708197 0.63770508 0.28388789 0.62965294 -338.87465 0 1231000 -338.87465 -338.87465 0.19935232 -0.10061224 0.17386436 0.52480484 -338.87465 0 1231100 -338.87465 -338.87465 0.01381144 0.013355613 -0.029446784 0.057525492 -338.87465 0 1231200 -338.87465 -338.87465 -0.0072693959 0.0065967646 -0.020279241 -0.0081257114 -338.87465 0 1231300 -338.87465 -338.87465 -0.0060923888 0.0031917252 -0.019236864 -0.0022320275 -338.87465 0 1231337 -338.87465 -338.87465 -1.2403324e-05 0.00014268725 5.7497703e-05 -0.00023739493 -338.87465 0 Loop time of 28.2639 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 = -338.871592617 -338.874652024 -338.874652024 Force two-norm initial, final = 0.818203 1.15209e-06 Force max component initial, final = 0.74259 2.82034e-07 Final line search alpha, max atom move = 1 2.82034e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.513 | 25.513 | 25.513 | 0.0 | 90.27 Neigh | 1.0281 | 1.0281 | 1.0281 | 0.0 | 3.64 Comm | 0.51382 | 0.51382 | 0.51382 | 0.0 | 1.82 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 1.206 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 1231337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231337 -338.94929 -338.94929 -90.768321 -64.5516 256.44809 -464.20145 -338.94929 0 1231400 -338.95097 -338.95097 -43.687767 -22.439187 -53.656431 -54.967683 -338.95097 0 1231500 -338.95106 -338.95106 0.066852866 -1.7213569 -0.84175278 2.7636682 -338.95106 0 1231600 -338.95106 -338.95106 0.84324791 0.39674117 3.3891252 -1.2561227 -338.95106 0 1231700 -338.95106 -338.95106 0.094586024 1.5781384 0.67987315 -1.9742535 -338.95106 0 1231800 -338.95106 -338.95106 0.0051315223 -0.15520659 0.077967421 0.092633738 -338.95106 0 1231900 -338.95106 -338.95106 0.0040613007 0.033553126 -0.010487033 -0.010882191 -338.95106 0 1232000 -338.95106 -338.95106 0.015350108 0.024077126 0.010348703 0.011624494 -338.95106 0 1232022 -338.95106 -338.95106 0.0024427976 -0.0070513894 0.002993253 0.011386529 -338.95106 0 Loop time of 26.0018 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.949292901 -338.951060556 -338.951060556 Force two-norm initial, final = 0.655822 2.12393e-05 Force max component initial, final = 0.551266 1.35245e-05 Final line search alpha, max atom move = 1 1.35245e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.444 | 23.444 | 23.444 | 0.0 | 90.16 Neigh | 1.0087 | 1.0087 | 1.0087 | 0.0 | 3.88 Comm | 0.43954 | 0.43954 | 0.43954 | 0.0 | 1.69 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.09 Other | | 1.087 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1232022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232022 -338.99801 -338.99801 -58.238894 -171.66252 287.12676 -290.18092 -338.99801 0 1232100 -338.99874 -338.99874 -4.0035145 -3.538568 -6.7949619 -1.6770137 -338.99874 0 1232200 -338.99875 -338.99875 0.43036622 2.6132129 -0.23212483 -1.0899894 -338.99875 0 1232300 -338.99875 -338.99875 0.19589567 -0.77816368 0.3143645 1.0514862 -338.99875 0 1232400 -338.99876 -338.99876 -0.33393307 -0.99704501 -0.66846025 0.66370605 -338.99876 0 1232500 -338.99876 -338.99876 -0.009462435 -0.17004078 0.29218546 -0.15053198 -338.99876 0 1232600 -338.99876 -338.99876 -0.017920402 0.03421349 0.060816619 -0.14879131 -338.99876 0 1232700 -338.99876 -338.99876 -0.094262945 -0.14720805 -0.10168411 -0.033896672 -338.99876 0 1232800 -338.99876 -338.99876 0.010686248 -0.0045567973 0.0041689718 0.03244657 -338.99876 0 1232900 -338.99876 -338.99876 0.0013850196 0.0021899785 0.0029938717 -0.0010287915 -338.99876 0 1232999 -338.99876 -338.99876 7.6479341e-05 -0.0019752641 -0.0021448603 0.0043495624 -338.99876 0 Loop time of 36.3012 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.998005546 -338.998755296 -338.998755296 Force two-norm initial, final = 0.536186 8.29149e-06 Force max component initial, final = 0.34456 5.16533e-06 Final line search alpha, max atom move = 1 5.16533e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.388 | 33.388 | 33.388 | 0.0 | 91.97 Neigh | 0.67438 | 0.67438 | 0.67438 | 0.0 | 1.86 Comm | 0.5501 | 0.5501 | 0.5501 | 0.0 | 1.52 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0026069 | 0.0026069 | 0.0026069 | 0.0 | 0.01 Other | | 1.686 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1232999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232999 -339.01715 -339.01715 -22.631569 -266.82202 310.60612 -111.67881 -339.01715 0 1233000 -339.01725 -339.01725 30.754587 19.229286 7.0887873 65.945688 -339.01725 0 1233100 -339.01736 -339.01736 3.5932892 6.3529472 3.235095 1.1918254 -339.01736 0 1233200 -339.01736 -339.01736 -0.89163271 -0.77042142 0.18262724 -2.087104 -339.01736 0 1233300 -339.01736 -339.01736 -0.18209728 0.21278601 0.10914214 -0.86822 -339.01736 0 1233400 -339.01736 -339.01736 0.085157384 0.11604625 0.12039338 0.019032528 -339.01736 0 1233500 -339.01736 -339.01736 0.31129512 0.40033613 0.26677413 0.26677511 -339.01736 0 1233562 -339.01736 -339.01736 -0.0014792452 -0.00056129105 -0.00042714862 -0.003449296 -339.01736 0 Loop time of 20.7779 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.017148155 -339.017364191 -339.017364191 Force two-norm initial, final = 0.505819 5.24553e-06 Force max component initial, final = 0.368789 4.0956e-06 Final line search alpha, max atom move = 1 4.0956e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 92.43 Neigh | 0.32667 | 0.32667 | 0.32667 | 0.0 | 1.57 Comm | 0.38644 | 0.38644 | 0.38644 | 0.0 | 1.86 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.01 Other | | 0.8579 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233562 -339.00964 -339.00964 10.89996 -341.00199 321.09803 52.603836 -339.00964 0 1233600 -339.0098 -339.0098 -3.5021465 -6.7249055 -1.7945817 -1.9869525 -339.0098 0 1233700 -339.0098 -339.0098 0.3668425 -0.6920185 -0.43380275 2.2263487 -339.0098 0 1233800 -339.0098 -339.0098 -1.3718968 -0.98100966 -0.96813582 -2.1665449 -339.0098 0 1233900 -339.00981 -339.00981 -0.10308446 0.14412447 -0.36162431 -0.091753559 -339.00981 0 1234000 -339.00981 -339.00981 0.30383674 0.37608871 0.13286605 0.40255546 -339.00981 0 1234100 -339.00981 -339.00981 0.13813633 0.20389087 0.32869944 -0.11818131 -339.00981 0 1234200 -339.00981 -339.00981 0.0067618906 -0.0418652 0.082434625 -0.020283754 -339.00981 0 1234300 -339.00981 -339.00981 -0.045079368 -0.039498685 -0.058015367 -0.037724052 -339.00981 0 1234400 -339.00981 -339.00981 0.0026526911 -0.0013537328 0.0043527308 0.0049590753 -339.00981 0 1234500 -339.00981 -339.00981 -6.0121395e-06 8.7154365e-06 1.2533584e-05 -3.9285439e-05 -339.00981 0 1234600 -339.00981 -339.00981 -7.7157617e-07 2.5919603e-06 -1.0772211e-05 5.8655222e-06 -339.00981 0 1234700 -339.00981 -339.00981 1.1677204e-07 6.2133801e-08 2.4209426e-08 2.639729e-07 -339.00981 0 1234784 -339.00981 -339.00981 3.1058947e-09 8.8908471e-09 4.9016231e-09 -4.474786e-09 -339.00981 0 Loop time of 44.4335 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.009639584 -339.009805423 -339.009805423 Force two-norm initial, final = 0.560085 1.49514e-11 Force max component initial, final = 0.404867 1.05598e-11 Final line search alpha, max atom move = 1 1.05598e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.623 | 41.623 | 41.623 | 0.0 | 93.68 Neigh | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.36 Comm | 0.74968 | 0.74968 | 0.74968 | 0.0 | 1.69 Output | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.00 Modify | 0.0031798 | 0.0031798 | 0.0031798 | 0.0 | 0.01 Other | | 1.896 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234784 -338.98112 -338.98112 34.668889 -388.87715 317.93787 174.94595 -338.98112 0 1234800 -338.98149 -338.98149 -0.31490714 7.8159072 -47.156228 38.395599 -338.98149 0 1234900 -338.98153 -338.98153 2.6334804 0.28713822 5.1090592 2.5042438 -338.98153 0 1235000 -338.98153 -338.98153 0.89348335 0.76013429 1.646763 0.27355274 -338.98153 0 1235100 -338.98153 -338.98153 -0.57175255 -0.53977098 -0.48949591 -0.68599076 -338.98153 0 1235200 -338.98153 -338.98153 0.12054017 0.12796814 0.15926529 0.074387068 -338.98153 0 1235300 -338.98153 -338.98153 0.038804111 0.04318275 0.072689133 0.0005404486 -338.98153 0 1235394 -338.98153 -338.98153 0.0087900932 0.028495988 -7.1141076e-05 -0.0020545677 -338.98153 0 Loop time of 22.6587 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.981122094 -338.98153243 -338.98153243 Force two-norm initial, final = 0.634817 4.18451e-05 Force max component initial, final = 0.461715 3.38487e-05 Final line search alpha, max atom move = 1 3.38487e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.813 | 20.813 | 20.813 | 0.0 | 91.86 Neigh | 0.53314 | 0.53314 | 0.53314 | 0.0 | 2.35 Comm | 0.50483 | 0.50483 | 0.50483 | 0.0 | 2.23 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 0.8054 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1235394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235394 -338.93866 -338.93866 53.273229 -408.61007 300.84136 267.5884 -338.93866 0 1235400 -338.93915 -338.93915 18.184013 21.546356 18.766154 14.239529 -338.93915 0 1235500 -338.93934 -338.93934 0.63114381 0.70958341 0.53210748 0.65174054 -338.93934 0 1235600 -338.93935 -338.93935 0.056808136 0.56673291 -0.23756621 -0.1587423 -338.93935 0 1235700 -338.93935 -338.93935 0.12787522 -0.18758493 0.63833841 -0.067127825 -338.93935 0 1235800 -338.93935 -338.93935 -0.028638432 -0.098894339 -0.048756303 0.061735346 -338.93935 0 1235900 -338.93935 -338.93935 0.085034738 0.16718353 0.032331145 0.055589541 -338.93935 0 1236000 -338.93935 -338.93935 0.029517226 0.049438123 -0.029949166 0.06906272 -338.93935 0 1236100 -338.93935 -338.93935 0.13860408 0.14331096 0.14780161 0.12469966 -338.93935 0 1236200 -338.93935 -338.93935 -8.2158535e-06 9.2976454e-05 -0.00010860264 -9.0213769e-06 -338.93935 0 1236300 -338.93935 -338.93935 -7.7415765e-08 -1.0350708e-06 1.2149172e-06 -4.1209376e-07 -338.93935 0 1236380 -338.93935 -338.93935 1.6925373e-09 9.0812533e-10 -1.5840224e-10 4.3278888e-09 -338.93935 0 Loop time of 36.1832 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.938656628 -338.939346136 -338.939346136 Force two-norm initial, final = 0.687723 5.51788e-11 Force max component initial, final = 0.485174 1.16494e-11 Final line search alpha, max atom move = 1 1.16494e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.508 | 33.508 | 33.508 | 0.0 | 92.61 Neigh | 0.42718 | 0.42718 | 0.42718 | 0.0 | 1.18 Comm | 0.61011 | 0.61011 | 0.61011 | 0.0 | 1.69 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.022946 | 0.022946 | 0.022946 | 0.0 | 0.06 Other | | 1.615 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1236380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236380 -338.88948 -338.88948 61.692079 -396.40368 272.3453 309.13462 -338.88948 0 1236400 -338.89023 -338.89023 -6.6251131 -6.2952133 -3.5984721 -9.9816538 -338.89023 0 1236500 -338.89032 -338.89032 0.0083298828 -0.34174654 0.83752267 -0.47078648 -338.89032 0 1236600 -338.89033 -338.89033 -0.0480645 -0.23777289 0.012124983 0.081454404 -338.89033 0 1236700 -338.89033 -338.89033 -0.06815244 -0.063091226 -0.10763779 -0.033728303 -338.89033 0 1236800 -338.89033 -338.89033 -0.04077646 -0.042401373 -0.12929209 0.049364085 -338.89033 0 1236893 -338.89033 -338.89033 -0.094274162 -0.055308818 -0.094474856 -0.13303881 -338.89033 0 Loop time of 19.2675 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 = -338.889479364 -338.890325195 -338.890325195 Force two-norm initial, final = 0.687759 0.00020506 Force max component initial, final = 0.470714 0.000157962 Final line search alpha, max atom move = 1 0.000157962 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 89.81 Neigh | 0.64575 | 0.64575 | 0.64575 | 0.0 | 3.35 Comm | 0.38135 | 0.38135 | 0.38135 | 0.0 | 1.98 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.9347 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236893 -338.84015 -338.84015 59.948023 -360.75226 231.41266 309.18367 -338.84015 0 1236900 -338.84072 -338.84072 -38.396889 -72.887614 -13.814951 -28.488103 -338.84072 0 1237000 -338.84095 -338.84095 2.7344111 -3.226693 4.1989403 7.2309859 -338.84095 0 1237100 -338.84096 -338.84096 0.0051440203 1.1423663 3.1257026 -4.2526369 -338.84096 0 1237200 -338.84097 -338.84097 0.10526509 0.076820291 -2.5618746 2.8008495 -338.84097 0 1237300 -338.84097 -338.84097 -0.010583209 -0.052074008 -0.059107747 0.079432128 -338.84097 0 1237400 -338.84097 -338.84097 0.0043405192 0.058305821 -0.071017269 0.025733005 -338.84097 0 1237500 -338.84097 -338.84097 0.0078346166 0.0093767991 0.0055440473 0.0085830033 -338.84097 0 1237567 -338.84097 -338.84097 0.00098723126 0.0011919593 0.0065348904 -0.0047651558 -338.84097 0 Loop time of 25.6088 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.840150011 -338.840965989 -338.840965989 Force two-norm initial, final = 0.637253 1.02434e-05 Force max component initial, final = 0.428417 7.75962e-06 Final line search alpha, max atom move = 1 7.75962e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 89.98 Neigh | 1.0032 | 1.0032 | 1.0032 | 0.0 | 3.92 Comm | 0.49434 | 0.49434 | 0.49434 | 0.0 | 1.93 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 1.065 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1237567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237567 -338.7961 -338.7961 54.62066 -300.83408 186.36378 278.33228 -338.7961 0 1237600 -338.79668 -338.79668 11.197778 1.5282558 23.969932 8.0951469 -338.79668 0 1237700 -338.79674 -338.79674 18.278844 19.647163 16.287383 18.901987 -338.79674 0 1237800 -338.79674 -338.79674 0.10373493 0.26771845 -0.64562826 0.68911461 -338.79674 0 1237900 -338.79674 -338.79674 0.26155966 0.16107837 -0.22229622 0.84589684 -338.79674 0 1238000 -338.79674 -338.79674 -0.019423248 -0.01030788 -0.0039233631 -0.0440385 -338.79674 0 1238100 -338.79674 -338.79674 -0.0015871812 -0.0045526668 -0.0032328217 0.0030239449 -338.79674 0 1238155 -338.79674 -338.79674 -0.0080822185 -0.0045929828 -0.012084383 -0.0075692896 -338.79674 0 Loop time of 22.3028 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.796102919 -338.796742459 -338.796742459 Force two-norm initial, final = 0.5438 1.8267e-05 Force max component initial, final = 0.357291 1.43511e-05 Final line search alpha, max atom move = 1 1.43511e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.082 | 20.082 | 20.082 | 0.0 | 90.04 Neigh | 0.81231 | 0.81231 | 0.81231 | 0.0 | 3.64 Comm | 0.42693 | 0.42693 | 0.42693 | 0.0 | 1.91 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.10 Other | | 0.9595 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238155 -338.76145 -338.76145 42.540662 -227.94441 137.14447 218.42193 -338.76145 0 1238200 -338.76182 -338.76182 4.8985802 13.948048 -4.8704101 5.6181028 -338.76182 0 1238300 -338.76184 -338.76184 0.34526284 0.13177022 0.63560845 0.26840987 -338.76184 0 1238400 -338.76184 -338.76184 0.097749809 0.41526172 0.18235316 -0.30436545 -338.76184 0 1238500 -338.76184 -338.76184 -0.38872772 -0.25251487 -0.72090463 -0.19276365 -338.76184 0 1238600 -338.76184 -338.76184 -0.031621608 -0.032828778 -0.059823048 -0.0022129986 -338.76184 0 1238700 -338.76184 -338.76184 0.0029032271 -0.00070374186 0.00030286766 0.0091105554 -338.76184 0 1238800 -338.76184 -338.76184 3.6574172e-06 5.2799909e-06 -1.6068885e-05 2.1761146e-05 -338.76184 0 1238853 -338.76184 -338.76184 -4.4471799e-06 4.9307771e-06 1.3688461e-05 -3.1960777e-05 -338.76184 0 Loop time of 25.4832 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.761449408 -338.761840702 -338.761840702 Force two-norm initial, final = 0.416213 5.26014e-08 Force max component initial, final = 0.270746 3.79595e-08 Final line search alpha, max atom move = 1 3.79595e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.637 | 23.637 | 23.637 | 0.0 | 92.76 Neigh | 0.28564 | 0.28564 | 0.28564 | 0.0 | 1.12 Comm | 0.41368 | 0.41368 | 0.41368 | 0.0 | 1.62 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.01 Other | | 1.144 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 1238853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238853 -338.73906 -338.73906 28.472538 -142.57922 85.583324 142.41351 -338.73906 0 1238900 -338.73922 -338.73922 15.232718 16.454651 19.57317 9.6703324 -338.73922 0 1239000 -338.73923 -338.73923 0.41457352 -0.8561314 1.9574569 0.1423951 -338.73923 0 1239100 -338.73923 -338.73923 0.38574647 -0.24527072 -0.70914674 2.1116569 -338.73923 0 1239200 -338.73923 -338.73923 -0.32091882 -0.53236668 -0.45754535 0.02715557 -338.73923 0 1239300 -338.73923 -338.73923 0.032482043 0.038412884 0.053802982 0.0052302619 -338.73923 0 1239400 -338.73923 -338.73923 0.00024725195 -9.5606768e-05 0.00027286911 0.0005644935 -338.73923 0 1239500 -338.73923 -338.73923 -2.5590822e-05 -6.5133965e-06 -2.5159736e-05 -4.5099334e-05 -338.73923 0 1239600 -338.73923 -338.73923 -7.3976397e-07 -9.0252315e-07 -7.8540788e-07 -5.3136088e-07 -338.73923 0 1239700 -338.73923 -338.73923 -8.1944863e-09 -1.4886114e-08 -5.785159e-09 -3.9121864e-09 -338.73923 0 1239714 -338.73923 -338.73923 -1.1188775e-08 -3.5234276e-09 -2.6022677e-09 -2.7440629e-08 -338.73923 0 Loop time of 31.3655 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.739064535 -338.739230104 -338.739230104 Force two-norm initial, final = 0.264997 3.32918e-11 Force max component initial, final = 0.169362 3.25939e-11 Final line search alpha, max atom move = 1 3.25939e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.086 | 29.086 | 29.086 | 0.0 | 92.73 Neigh | 0.25789 | 0.25789 | 0.25789 | 0.0 | 0.82 Comm | 0.54208 | 0.54208 | 0.54208 | 0.0 | 1.73 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0022616 | 0.0022616 | 0.0022616 | 0.0 | 0.01 Other | | 1.477 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1239714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239714 -338.73066 -338.73066 10.226412 -53.461019 30.581654 53.558602 -338.73066 0 1239800 -338.73069 -338.73069 0.56812706 -0.20530756 0.43238083 1.4773079 -338.73069 0 1239900 -338.73069 -338.73069 0.2910149 0.59192715 0.40977846 -0.12866091 -338.73069 0 1240000 -338.73069 -338.73069 0.11725222 0.57461532 -0.56725206 0.3443934 -338.73069 0 1240100 -338.73069 -338.73069 -0.28258864 -0.1652836 -0.24690127 -0.43558104 -338.73069 0 1240200 -338.73069 -338.73069 0.048091756 0.04924005 0.059467529 0.03556769 -338.73069 0 1240300 -338.73069 -338.73069 0.017665724 0.037156829 0.034948027 -0.019107685 -338.73069 0 1240400 -338.73069 -338.73069 -0.0033814833 0.015787897 0.0019857798 -0.027918127 -338.73069 0 1240448 -338.73069 -338.73069 -0.015869354 -0.027442248 -0.024916196 0.0047503824 -338.73069 0 Loop time of 26.6195 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.730663885 -338.730691465 -338.730691465 Force two-norm initial, final = 0.0991679 4.49894e-05 Force max component initial, final = 0.0636221 3.26005e-05 Final line search alpha, max atom move = 1 3.26005e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.007 | 25.007 | 25.007 | 0.0 | 93.94 Neigh | 0.088785 | 0.088785 | 0.088785 | 0.0 | 0.33 Comm | 0.51289 | 0.51289 | 0.51289 | 0.0 | 1.93 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.08 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 0.9881 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240448 -338.73684 -338.73684 -9.796194 36.645368 -24.76568 -41.26827 -338.73684 0 1240500 -338.73686 -338.73686 -2.2857738 -0.72536721 -0.37751269 -5.7544415 -338.73686 0 1240600 -338.73686 -338.73686 0.2235181 0.073843617 0.11255502 0.48415568 -338.73686 0 1240700 -338.73686 -338.73686 0.050624949 -0.05119416 0.066454567 0.13661444 -338.73686 0 1240800 -338.73686 -338.73686 -0.11052709 -0.03895029 -0.20325297 -0.089378014 -338.73686 0 1240900 -338.73686 -338.73686 -0.04039166 -0.057208225 -0.012579829 -0.051386927 -338.73686 0 1241000 -338.73686 -338.73686 -0.00099563212 0.012871841 -0.030893128 0.015034391 -338.73686 0 1241100 -338.73686 -338.73686 -0.038189214 -0.069490058 -0.016128201 -0.028949384 -338.73686 0 1241166 -338.73686 -338.73686 -0.0080074955 -0.018688728 -0.00011458002 -0.005219178 -338.73686 0 Loop time of 26.0679 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.736844712 -338.736862116 -338.736862116 Force two-norm initial, final = 0.0737411 2.40908e-05 Force max component initial, final = 0.0490232 2.21996e-05 Final line search alpha, max atom move = 1 2.21996e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.355 | 24.355 | 24.355 | 0.0 | 93.43 Neigh | 0.048228 | 0.048228 | 0.048228 | 0.0 | 0.19 Comm | 0.52378 | 0.52378 | 0.52378 | 0.0 | 2.01 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.01 Other | | 1.138 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1241166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241166 -338.75714 -338.75714 -24.908909 128.97129 -76.110112 -127.58791 -338.75714 0 1241200 -338.75726 -338.75726 19.875774 31.292725 22.253402 6.0811947 -338.75726 0 1241300 -338.75728 -338.75728 0.44823228 0.64351621 0.14886229 0.55231833 -338.75728 0 1241400 -338.75728 -338.75728 -0.0213832 0.040980043 -0.38717619 0.28204655 -338.75728 0 1241500 -338.75728 -338.75728 0.042508958 -0.19383991 0.36308253 -0.041715747 -338.75728 0 1241600 -338.75728 -338.75728 -0.019383505 -0.031402161 -0.02183007 -0.0049182855 -338.75728 0 1241700 -338.75728 -338.75728 -0.0004955287 0.0080329232 -0.00079268972 -0.0087268196 -338.75728 0 1241800 -338.75728 -338.75728 0.00070485271 -0.00017782142 0.0010647262 0.0012276534 -338.75728 0 1241897 -338.75728 -338.75728 -2.8583978e-07 1.9147218e-07 -1.7672415e-07 -8.7226738e-07 -338.75728 0 Loop time of 26.7979 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.757143903 -338.75727914 -338.75727914 Force two-norm initial, final = 0.238125 1.98382e-08 Force max component initial, final = 0.153205 4.41836e-09 Final line search alpha, max atom move = 1 4.41836e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.811 | 24.811 | 24.811 | 0.0 | 92.59 Neigh | 0.40333 | 0.40333 | 0.40333 | 0.0 | 1.51 Comm | 0.27559 | 0.27559 | 0.27559 | 0.0 | 1.03 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.08 Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.07 Other | | 1.269 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241897 -338.79001 -338.79001 -42.003985 209.12829 -128.37043 -206.76981 -338.79001 0 1241900 -338.79008 -338.79008 23.156557 -25.218534 123.93352 -29.245321 -338.79008 0 1242000 -338.79035 -338.79035 -0.42422971 1.4531762 -0.51034669 -2.2155187 -338.79035 0 1242100 -338.79036 -338.79036 0.83755846 0.52126119 2.2027571 -0.21134296 -338.79036 0 1242200 -338.79036 -338.79036 0.5602579 -0.054163468 0.85746699 0.87747018 -338.79036 0 1242300 -338.79036 -338.79036 -0.24919399 -0.46222109 -0.39014072 0.10477984 -338.79036 0 1242400 -338.79036 -338.79036 0.087481908 -0.15492508 0.32559307 0.091777732 -338.79036 0 1242500 -338.79036 -338.79036 0.028904137 0.0684771 -0.069121767 0.087357078 -338.79036 0 1242600 -338.79036 -338.79036 0.0010602716 0.00027993511 -0.0027748733 0.005675753 -338.79036 0 1242700 -338.79036 -338.79036 -7.4120142e-05 -4.0427532e-05 -0.00011496701 -6.6965879e-05 -338.79036 0 1242769 -338.79036 -338.79036 1.778619e-07 -2.566672e-06 2.3793557e-06 7.20902e-07 -338.79036 0 Loop time of 31.9174 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.790008416 -338.790357149 -338.790357149 Force two-norm initial, final = 0.388045 4.2596e-09 Force max component initial, final = 0.248414 3.0481e-09 Final line search alpha, max atom move = 1 3.0481e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 92.24 Neigh | 0.35526 | 0.35526 | 0.35526 | 0.0 | 1.11 Comm | 0.6335 | 0.6335 | 0.6335 | 0.0 | 1.98 Output | 0.020893 | 0.020893 | 0.020893 | 0.0 | 0.07 Modify | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.01 Other | | 1.464 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1242769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242769 -338.83272 -338.83272 -51.09031 284.68536 -175.10877 -262.84752 -338.83272 0 1242800 -338.83326 -338.83326 -9.0939775 -7.3126328 -17.059463 -2.9098372 -338.83326 0 1242900 -338.83331 -338.83331 -0.064657644 -1.7634797 -0.38005575 1.9495625 -338.83331 0 1243000 -338.83331 -338.83331 0.24332395 0.75793309 -0.19118478 0.16322354 -338.83331 0 1243100 -338.83331 -338.83331 0.09450942 0.0010626758 0.12506722 0.15739836 -338.83331 0 1243200 -338.83331 -338.83331 -0.10469783 -0.046944183 -0.011580411 -0.2555689 -338.83331 0 1243300 -338.83331 -338.83331 0.052922857 0.057519549 0.055438989 0.045810032 -338.83331 0 1243400 -338.83331 -338.83331 0.084240843 0.12680689 0.12087394 0.0050416918 -338.83331 0 1243500 -338.83331 -338.83331 -0.0058079049 0.014801288 -0.011316876 -0.020908127 -338.83331 0 1243600 -338.83331 -338.83331 0.049762052 0.07377571 0.073447651 0.0020627968 -338.83331 0 1243700 -338.83331 -338.83331 0.035140669 0.057331443 0.052302524 -0.0042119584 -338.83331 0 1243800 -338.83331 -338.83331 0.017027382 0.029340479 0.027976654 -0.0062349855 -338.83331 0 1243900 -338.83331 -338.83331 -0.013657347 -0.0058628404 -0.0010051496 -0.034104052 -338.83331 0 1244000 -338.83331 -338.83331 0.010969611 0.0042638285 0.0049485877 0.023696415 -338.83331 0 1244100 -338.83331 -338.83331 0.012605477 -0.03576244 0.054876068 0.018702803 -338.83331 0 1244200 -338.83331 -338.83331 -7.8452903e-06 -0.00094716849 -0.0012125007 0.0021361333 -338.83331 0 1244237 -338.83331 -338.83331 -0.00015929235 -0.00044918576 -0.0015018297 0.0014731384 -338.83331 0 Loop time of 53.8597 on 1 procs for 1468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.832724957 -338.833312923 -338.833312923 Force two-norm initial, final = 0.513665 2.62173e-06 Force max component initial, final = 0.338144 1.78399e-06 Final line search alpha, max atom move = 1 1.78399e-06 Iterations, force evaluations = 1468 2935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.773 | 49.773 | 49.773 | 0.0 | 92.41 Neigh | 0.59426 | 0.59426 | 0.59426 | 0.0 | 1.10 Comm | 1.122 | 1.122 | 1.122 | 0.0 | 2.08 Output | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.00 Modify | 0.0040133 | 0.0040133 | 0.0040133 | 0.0 | 0.01 Other | | 2.365 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 1244237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244237 -338.88135 -338.88135 -60.273826 340.20304 -221.02422 -300.0003 -338.88135 0 1244300 -338.88211 -338.88211 1.1087547 -5.8643801 3.6694536 5.5211907 -338.88211 0 1244400 -338.88213 -338.88213 -0.038203842 1.6236686 0.74677417 -2.4850543 -338.88213 0 1244500 -338.88213 -338.88213 0.58643423 1.0981248 1.0535067 -0.39232882 -338.88213 0 1244600 -338.88213 -338.88213 -0.038638782 -0.051221213 -0.19567104 0.13097591 -338.88213 0 1244634 -338.88213 -338.88213 0.099594143 0.059084721 0.110026 0.1296717 -338.88213 0 Loop time of 14.9386 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.881348981 -338.882127318 -338.882127318 Force two-norm initial, final = 0.608598 0.000214853 Force max component initial, final = 0.404054 0.000154025 Final line search alpha, max atom move = 1 0.000154025 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 90.26 Neigh | 0.5237 | 0.5237 | 0.5237 | 0.0 | 3.51 Comm | 0.31853 | 0.31853 | 0.31853 | 0.0 | 2.13 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.14 Other | | 0.5914 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 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 : 1244634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244634 -338.93066 -338.93066 -59.820686 381.72496 -259.51565 -301.67137 -338.93066 0 1244700 -338.93147 -338.93147 4.1548098 2.4610476 3.3152404 6.6881413 -338.93147 0 1244800 -338.93148 -338.93148 -0.026598874 0.22397782 0.031314617 -0.33508906 -338.93148 0 1244900 -338.93148 -338.93148 -0.04389118 0.0035033363 -0.0096659195 -0.12551096 -338.93148 0 1245000 -338.93148 -338.93148 -0.0047701344 -0.0031533211 -0.00023932263 -0.01091776 -338.93148 0 1245097 -338.93148 -338.93148 0.013214693 0.0055411644 0.019633513 0.014469401 -338.93148 0 Loop time of 17.3027 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 = -338.930655879 -338.931484139 -338.931484139 Force two-norm initial, final = 0.663583 2.97515e-05 Force max component initial, final = 0.453327 2.33201e-05 Final line search alpha, max atom move = 1 2.33201e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.656 | 15.656 | 15.656 | 0.0 | 90.48 Neigh | 0.51911 | 0.51911 | 0.51911 | 0.0 | 3.00 Comm | 0.47242 | 0.47242 | 0.47242 | 0.0 | 2.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.6535 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 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 : 1245097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245097 -338.97433 -338.97433 -53.604833 397.85707 -291.54747 -267.12409 -338.97433 0 1245100 -338.97453 -338.97453 25.991626 13.904127 142.91403 -78.843276 -338.97453 0 1245200 -338.97503 -338.97503 1.2713129 -0.46121014 -2.712384 6.9875328 -338.97503 0 1245300 -338.97503 -338.97503 0.71212959 0.43239465 0.31483841 1.3891557 -338.97503 0 1245400 -338.97503 -338.97503 -0.067213723 -0.41316916 0.81294482 -0.60141684 -338.97503 0 1245500 -338.97503 -338.97503 -0.021070492 0.024171042 0.083147123 -0.17052964 -338.97503 0 1245600 -338.97503 -338.97503 -0.0094483125 0.0038908912 0.031133144 -0.063368973 -338.97503 0 1245700 -338.97503 -338.97503 -0.0084419578 -0.028223033 0.031300378 -0.028403218 -338.97503 0 1245800 -338.97503 -338.97503 -0.010023251 -0.091962469 0.041342469 0.020550245 -338.97503 0 1245900 -338.97503 -338.97503 -3.7048437e-06 1.3103239e-05 1.1888711e-05 -3.6106481e-05 -338.97503 0 1246000 -338.97503 -338.97503 -2.5753689e-08 -2.5064642e-06 -6.1847041e-07 3.0476736e-06 -338.97503 0 1246100 -338.97503 -338.97503 -4.5322832e-11 1.8079839e-09 1.8999409e-10 -2.1339465e-09 -338.97503 0 1246117 -338.97503 -338.97503 4.7093581e-09 6.4544285e-09 -3.6604519e-09 1.1334098e-08 -338.97503 0 Loop time of 37.4006 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.974330186 -338.975033231 -338.975033231 Force two-norm initial, final = 0.672832 1.65357e-11 Force max component initial, final = 0.472444 1.34602e-11 Final line search alpha, max atom move = 1 1.34602e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.442 | 34.442 | 34.442 | 0.0 | 92.09 Neigh | 0.5673 | 0.5673 | 0.5673 | 0.0 | 1.52 Comm | 0.75759 | 0.75759 | 0.75759 | 0.0 | 2.03 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0026784 | 0.0026784 | 0.0026784 | 0.0 | 0.01 Other | | 1.631 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246117 -339.00529 -339.00529 -37.232233 387.66228 -311.0993 -188.25967 -339.00529 0 1246200 -339.00572 -339.00572 -0.13355416 -2.7260521 0.90584646 1.4195431 -339.00572 0 1246300 -339.00572 -339.00572 -0.54921872 -1.0431894 -1.0023909 0.39792415 -339.00572 0 1246400 -339.00573 -339.00573 0.13330026 -0.34261596 0.6544752 0.088041531 -339.00573 0 1246500 -339.00573 -339.00573 0.044485192 -0.12457595 0.090568703 0.16746283 -339.00573 0 1246600 -339.00573 -339.00573 -0.017154727 -0.0039405875 -0.025383542 -0.02214005 -339.00573 0 1246700 -339.00573 -339.00573 0.0047184653 0.0030842021 0.0003343541 0.01073684 -339.00573 0 1246800 -339.00573 -339.00573 3.7467462e-06 6.1089889e-05 -5.5955719e-05 6.1060688e-06 -339.00573 0 1246900 -339.00573 -339.00573 4.9690715e-09 -2.0146701e-08 3.1871699e-08 3.1822167e-09 -339.00573 0 1246925 -339.00573 -339.00573 6.6933632e-09 9.9414962e-09 4.1979474e-09 5.940646e-09 -339.00573 0 Loop time of 29.5084 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.005288661 -339.005725346 -339.005725346 Force two-norm initial, final = 0.634757 1.88899e-11 Force max component initial, final = 0.460303 1.17991e-11 Final line search alpha, max atom move = 1 1.17991e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.443 | 27.443 | 27.443 | 0.0 | 93.00 Neigh | 0.32558 | 0.32558 | 0.32558 | 0.0 | 1.10 Comm | 0.40628 | 0.40628 | 0.40628 | 0.0 | 1.38 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.042921 | 0.042921 | 0.042921 | 0.0 | 0.15 Other | | 1.29 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 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 : 1246925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246925 -339.01645 -339.01645 -14.207357 347.78086 -320.32715 -70.075786 -339.01645 0 1247000 -339.01665 -339.01665 -0.53629897 -0.86815432 -0.55604386 -0.18469873 -339.01665 0 1247100 -339.01665 -339.01665 1.3110618 1.8949443 1.239705 0.79853617 -339.01665 0 1247200 -339.01665 -339.01665 -0.63799216 -0.46076868 -0.49147282 -0.96173498 -339.01665 0 1247300 -339.01665 -339.01665 -0.064634606 -0.10252339 -0.1211977 0.029817274 -339.01665 0 1247400 -339.01665 -339.01665 -0.34197046 -0.42483859 -0.24695668 -0.35411612 -339.01665 0 1247500 -339.01665 -339.01665 -0.1084865 -0.18317742 -0.14698464 0.0047025629 -339.01665 0 1247600 -339.01665 -339.01665 -0.0019659407 -0.07691052 0.020545565 0.050467133 -339.01665 0 1247700 -339.01665 -339.01665 -0.0040580895 -0.0027565551 -0.003810542 -0.0056071714 -339.01665 0 1247800 -339.01665 -339.01665 0.00017271805 0.00017602726 0.0001774276 0.00016469929 -339.01665 0 1247808 -339.01665 -339.01665 -1.3334843e-06 -3.1626894e-06 -7.1678623e-06 6.3300989e-06 -339.01665 0 Loop time of 32.159 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.016454164 -339.016652148 -339.016652148 Force two-norm initial, final = 0.568225 3.66366e-08 Force max component initial, final = 0.412927 9.84639e-09 Final line search alpha, max atom move = 1 9.84639e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.699 | 29.699 | 29.699 | 0.0 | 92.35 Neigh | 0.26234 | 0.26234 | 0.26234 | 0.0 | 0.82 Comm | 0.65674 | 0.65674 | 0.65674 | 0.0 | 2.04 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.07 Other | | 1.518 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1247808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247808 -339.0019 -339.0019 19.243275 283.46967 -314.99076 89.250921 -339.0019 0 1247900 -339.00208 -339.00208 2.0443804 -5.2260589 9.5840875 1.7751125 -339.00208 0 1248000 -339.00208 -339.00208 1.0673294 2.5080166 2.7002279 -2.0062563 -339.00208 0 1248100 -339.00208 -339.00208 0.0073069975 -0.75263044 1.0815189 -0.30696747 -339.00208 0 1248200 -339.00208 -339.00208 0.028222764 0.035575065 -0.065684454 0.11477768 -339.00208 0 1248300 -339.00208 -339.00208 0.01242851 0.0039170044 0.025121635 0.00824689 -339.00208 0 1248324 -339.00208 -339.00208 0.016806451 0.024630602 0.012548889 0.013239862 -339.00208 0 Loop time of 19.0471 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.001897167 -339.002082407 -339.002082407 Force two-norm initial, final = 0.515447 3.90805e-05 Force max component initial, final = 0.373982 2.92359e-05 Final line search alpha, max atom move = 1 2.92359e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.44 | 17.44 | 17.44 | 0.0 | 91.56 Neigh | 0.35802 | 0.35802 | 0.35802 | 0.0 | 1.88 Comm | 0.45599 | 0.45599 | 0.45599 | 0.0 | 2.39 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.01 Other | | 0.7915 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1248324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248324 -338.95803 -338.95803 54.166526 191.04811 -298.73806 270.18953 -338.95803 0 1248400 -338.95869 -338.95869 -1.4481082 -1.3018061 -0.41260915 -2.6299095 -338.95869 0 1248500 -338.95869 -338.95869 0.89430927 0.39126119 1.5918443 0.69982228 -338.95869 0 1248600 -338.95869 -338.95869 -0.12051045 0.25954738 -0.55156518 -0.069513554 -338.95869 0 1248700 -338.95869 -338.95869 0.07959622 -0.0085277959 0.14505041 0.10226605 -338.95869 0 1248800 -338.95869 -338.95869 -0.02481087 -0.01504278 -0.083728614 0.024338785 -338.95869 0 1248881 -338.95869 -338.95869 0.015881269 0.0026483887 0.0293594 0.015636019 -338.95869 0 Loop time of 20.5544 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.958034384 -338.958694296 -338.958694296 Force two-norm initial, final = 0.538413 3.99271e-05 Force max component initial, final = 0.354695 3.48712e-05 Final line search alpha, max atom move = 1 3.48712e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 92.56 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 1.45 Comm | 0.43497 | 0.43497 | 0.43497 | 0.0 | 2.12 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.01 Other | | 0.7942 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1248881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248881 -338.88472 -338.88472 91.165951 86.462152 -271.14658 458.18228 -338.88472 0 1248900 -338.8861 -338.8861 17.110569 7.5635017 20.755041 23.013163 -338.8861 0 1249000 -338.88636 -338.88636 -7.0110605 -6.2368048 -7.0158335 -7.7805433 -338.88636 0 1249100 -338.88637 -338.88637 -1.3525553 -0.41299235 -1.1032889 -2.5413848 -338.88637 0 1249200 -338.88637 -338.88637 -0.38538484 -0.035215755 -1.3760626 0.25512383 -338.88637 0 1249300 -338.88637 -338.88637 0.08550133 -0.17339618 0.26700745 0.16289272 -338.88637 0 1249400 -338.88637 -338.88637 0.0072111408 -0.00056449335 -0.005472754 0.02767067 -338.88637 0 1249500 -338.88637 -338.88637 -0.00049106551 6.8779724e-05 -0.00042525768 -0.0011167186 -338.88637 0 1249514 -338.88637 -338.88637 -0.00040403276 -9.2062539e-05 -0.00083531842 -0.00028471731 -338.88637 0 Loop time of 23.5885 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.884724002 -338.886369088 -338.886369088 Force two-norm initial, final = 0.66125 1.55387e-06 Force max component initial, final = 0.544035 9.92183e-07 Final line search alpha, max atom move = 1 9.92183e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.549 | 21.549 | 21.549 | 0.0 | 91.35 Neigh | 0.64743 | 0.64743 | 0.64743 | 0.0 | 2.74 Comm | 0.42689 | 0.42689 | 0.42689 | 0.0 | 1.81 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 0.9632 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1249514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249514 -338.78526 -338.78526 124.46529 -24.46206 -235.99623 633.85416 -338.78526 0 1249600 -338.78819 -338.78819 -8.6339564 -9.2694331 -8.2416609 -8.3907751 -338.78819 0 1249700 -338.78824 -338.78824 -0.13441348 -2.5474505 1.997257 0.14695313 -338.78824 0 1249800 -338.78825 -338.78825 -0.65058106 0.03313976 0.88049632 -2.8653793 -338.78825 0 1249900 -338.78825 -338.78825 0.29540374 0.24178679 -0.10474583 0.74917026 -338.78825 0 1250000 -338.78825 -338.78825 -0.093177051 -0.12578961 -0.16416363 0.010422084 -338.78825 0 1250100 -338.78825 -338.78825 -0.011934471 -0.014138827 -0.0072756653 -0.014388919 -338.78825 0 1250200 -338.78825 -338.78825 -0.00031367629 -0.00047200113 0.00079116539 -0.0012601931 -338.78825 0 1250276 -338.78825 -338.78825 -2.7618326e-06 -5.4637385e-06 -7.7173354e-07 -2.0500257e-06 -338.78825 0 Loop time of 28.5406 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.785262873 -338.788246601 -338.788246601 Force two-norm initial, final = 0.834734 7.98297e-08 Force max component initial, final = 0.752719 1.69524e-08 Final line search alpha, max atom move = 1 1.69524e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.814 | 25.814 | 25.814 | 0.0 | 90.45 Neigh | 0.93369 | 0.93369 | 0.93369 | 0.0 | 3.27 Comm | 0.41552 | 0.41552 | 0.41552 | 0.0 | 1.46 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.01 Other | | 1.375 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250276 -338.6657 -338.6657 152.13994 -122.57724 -199.39038 778.38746 -338.6657 0 1250300 -338.66963 -338.66963 -68.752288 -118.48184 -93.621514 5.8464934 -338.66963 0 1250400 -338.67003 -338.67003 -0.53331548 -1.0325259 -1.7755613 1.2081407 -338.67003 0 1250500 -338.67004 -338.67004 1.2574708 3.3398752 1.0554909 -0.6229536 -338.67004 0 1250600 -338.67004 -338.67004 -0.18925339 0.50084638 -0.20075229 -0.86785424 -338.67004 0 1250700 -338.67004 -338.67004 0.4597797 0.26396302 0.56822075 0.54715532 -338.67004 0 1250800 -338.67004 -338.67004 0.053567021 0.13109815 -0.071572625 0.10117554 -338.67004 0 1250900 -338.67004 -338.67004 -0.087578813 -0.13828535 -0.042582543 -0.081868541 -338.67004 0 1251000 -338.67004 -338.67004 -0.11408038 -0.10266975 -0.20336453 -0.036206868 -338.67004 0 1251090 -338.67004 -338.67004 -0.0035874422 -0.0038326855 -0.010252369 0.0033227274 -338.67004 0 Loop time of 30.3988 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.665697858 -338.670036359 -338.670036359 Force two-norm initial, final = 1.00367 1.60997e-05 Force max component initial, final = 0.924518 1.21809e-05 Final line search alpha, max atom move = 1 1.21809e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.89 | 27.89 | 27.89 | 0.0 | 91.75 Neigh | 0.79439 | 0.79439 | 0.79439 | 0.0 | 2.61 Comm | 0.555 | 0.555 | 0.555 | 0.0 | 1.83 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.07 Other | | 1.136 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1251090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251090 -338.5335 -338.5335 170.95958 -207.81896 -162.08042 882.77812 -338.5335 0 1251100 -338.53758 -338.53758 26.701545 78.029956 38.506473 -36.431795 -338.53758 0 1251200 -338.53886 -338.53886 1.7153446 1.2169777 1.2619243 2.6671318 -338.53886 0 1251300 -338.53886 -338.53886 2.3773908 2.2762139 1.8679986 2.98796 -338.53886 0 1251400 -338.53886 -338.53886 0.87031549 0.66341003 1.140286 0.80725045 -338.53886 0 1251500 -338.53886 -338.53886 0.47824038 0.62719656 0.47475781 0.33276678 -338.53886 0 1251600 -338.53886 -338.53886 0.024165651 -0.030009705 -0.015089537 0.11759619 -338.53886 0 1251700 -338.53886 -338.53886 0.029740846 -0.018484941 0.035557956 0.072149524 -338.53886 0 1251800 -338.53886 -338.53886 0.012425873 0.012733787 0.010627508 0.013916324 -338.53886 0 1251900 -338.53886 -338.53886 3.6420385e-06 -2.8843334e-05 -2.5927237e-05 6.5696687e-05 -338.53886 0 1251944 -338.53886 -338.53886 -2.6923156e-07 -3.9815424e-07 -1.4391203e-07 -2.6562841e-07 -338.53886 0 Loop time of 31.7857 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.533499936 -338.538860067 -338.538860067 Force two-norm initial, final = 1.13685 8.56383e-10 Force max component initial, final = 1.04874 4.73232e-10 Final line search alpha, max atom move = 1 4.73232e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.191 | 29.191 | 29.191 | 0.0 | 91.84 Neigh | 0.71656 | 0.71656 | 0.71656 | 0.0 | 2.25 Comm | 0.58229 | 0.58229 | 0.58229 | 0.0 | 1.83 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.018605 | 0.018605 | 0.018605 | 0.0 | 0.06 Other | | 1.277 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1251944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251944 -338.39626 -338.39626 180.75265 -266.49738 -127.35794 936.11325 -338.39626 0 1252000 -338.4019 -338.4019 10.585702 13.085364 19.122945 -0.45120418 -338.4019 0 1252100 -338.40209 -338.40209 2.2909204 0.96213598 5.3057577 0.60486757 -338.40209 0 1252200 -338.40209 -338.40209 0.78657383 1.2733676 -0.63804102 1.7243949 -338.40209 0 1252300 -338.40209 -338.40209 -0.036592436 -0.29584392 -0.058168562 0.24423518 -338.40209 0 1252400 -338.40209 -338.40209 -0.015035054 -0.012553282 0.024870263 -0.057422142 -338.40209 0 1252500 -338.40209 -338.40209 -0.0016503684 -0.016045349 -0.0067556306 0.017849875 -338.40209 0 1252540 -338.40209 -338.40209 0.010071933 -0.01412718 -0.013044534 0.057387515 -338.40209 0 Loop time of 22.4929 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.396262521 -338.402094273 -338.402094273 Force two-norm initial, final = 1.21036 7.31026e-05 Force max component initial, final = 1.11239 6.81774e-05 Final line search alpha, max atom move = 1 6.81774e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.167 | 20.167 | 20.167 | 0.0 | 89.66 Neigh | 0.90192 | 0.90192 | 0.90192 | 0.0 | 4.01 Comm | 0.43827 | 0.43827 | 0.43827 | 0.0 | 1.95 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.01 Other | | 0.9834 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252540 -338.2608 -338.2608 180.67441 -302.58207 -98.600851 943.20615 -338.2608 0 1252600 -338.26638 -338.26638 -32.73407 9.9366866 -34.658562 -73.480335 -338.26638 0 1252700 -338.26653 -338.26653 8.5280208 13.245264 -1.196975 13.535774 -338.26653 0 1252800 -338.26654 -338.26654 1.8450524 -2.5892515 5.6221485 2.5022601 -338.26654 0 1252900 -338.26654 -338.26654 2.2001163 1.2015797 2.6215683 2.7772008 -338.26654 0 1253000 -338.26654 -338.26654 0.36549739 0.81262948 0.94174722 -0.65788455 -338.26654 0 1253100 -338.26654 -338.26654 0.176809 0.2484957 -0.71636283 0.99829413 -338.26654 0 1253200 -338.26654 -338.26654 -0.065912819 -0.059975642 -0.00050914036 -0.13725368 -338.26654 0 1253300 -338.26654 -338.26654 0.020489077 0.026976323 0.017950126 0.016540782 -338.26654 0 1253400 -338.26654 -338.26654 2.1052629e-05 0.00010471685 0.00013401464 -0.0001755736 -338.26654 0 1253500 -338.26654 -338.26654 -3.457812e-05 -1.87669e-05 -1.8095334e-05 -6.6872127e-05 -338.26654 0 1253600 -338.26654 -338.26654 -4.364072e-07 9.7998864e-08 -8.9902473e-07 -5.0819575e-07 -338.26654 0 1253700 -338.26654 -338.26654 -5.6375913e-08 8.5001963e-09 -6.9745911e-08 -1.0788202e-07 -338.26654 0 1253800 -338.26654 -338.26654 -3.3902199e-08 -3.5423714e-08 -1.0089984e-08 -5.6192898e-08 -338.26654 0 1253822 -338.26654 -338.26654 1.0096759e-08 -6.9684994e-09 2.3127781e-08 1.4130997e-08 -338.26654 0 Loop time of 47.6193 on 1 procs for 1282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.260802303 -338.266538791 -338.266538791 Force two-norm initial, final = 1.22626 3.42046e-11 Force max component initial, final = 1.12113 2.74972e-11 Final line search alpha, max atom move = 1 2.74972e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.212 | 43.212 | 43.212 | 0.0 | 90.75 Neigh | 1.2598 | 1.2598 | 1.2598 | 0.0 | 2.65 Comm | 0.79792 | 0.79792 | 0.79792 | 0.0 | 1.68 Output | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.04 Modify | 0.0034065 | 0.0034065 | 0.0034065 | 0.0 | 0.01 Other | | 2.325 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1253822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253822 -338.13283 -338.13283 171.90274 -315.09636 -75.548854 906.35343 -338.13283 0 1253900 -338.1379 -338.1379 3.721769 6.0456418 2.141793 2.977872 -338.1379 0 1254000 -338.13799 -338.13799 1.4911579 2.171415 -0.1813751 2.4834336 -338.13799 0 1254100 -338.13799 -338.13799 1.0864712 -0.32895523 1.7446667 1.8437021 -338.13799 0 1254200 -338.13799 -338.13799 0.81032372 0.90394175 0.71938774 0.80764165 -338.13799 0 1254300 -338.13799 -338.13799 0.10061776 0.25710271 0.061575164 -0.016824583 -338.13799 0 1254400 -338.13799 -338.13799 -0.0081659407 0.095599485 0.0073586341 -0.12745594 -338.13799 0 1254500 -338.13799 -338.13799 -0.0037965514 -0.0077404384 -0.010572336 0.0069231201 -338.13799 0 1254600 -338.13799 -338.13799 -0.00034260856 -0.00033768857 -0.00036681098 -0.00032332613 -338.13799 0 1254700 -338.13799 -338.13799 -2.3672618e-08 -1.1558724e-07 -7.47812e-08 1.1935059e-07 -338.13799 0 Loop time of 32.618 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.132829027 -338.137990554 -338.137990554 Force two-norm initial, final = 1.18476 2.91156e-10 Force max component initial, final = 1.07763 1.41878e-10 Final line search alpha, max atom move = 1 1.41878e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.719 | 29.719 | 29.719 | 0.0 | 91.11 Neigh | 0.78276 | 0.78276 | 0.78276 | 0.0 | 2.40 Comm | 0.63932 | 0.63932 | 0.63932 | 0.0 | 1.96 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.06 Other | | 1.458 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1254700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254700 -338.16857 -338.16857 -39.456055 6.088074 85.282552 -209.73879 -338.16857 0 1254800 -338.16885 -338.16885 -2.635362 2.5908918 -3.0199775 -7.4770004 -338.16885 0 1254900 -338.16886 -338.16886 0.79612226 -1.7316175 1.1193301 3.0006542 -338.16886 0 1255000 -338.16886 -338.16886 -0.2010969 -0.83655375 -0.19481584 0.42807889 -338.16886 0 1255100 -338.16886 -338.16886 0.12379812 -0.093142867 0.16162711 0.30291012 -338.16886 0 1255200 -338.16886 -338.16886 -0.028083175 -0.018377503 -0.057886328 -0.0079856949 -338.16886 0 1255300 -338.16886 -338.16886 0.00099932555 0.0086590839 -0.00025019409 -0.0054109131 -338.16886 0 1255400 -338.16886 -338.16886 -0.0017092607 -0.010800319 -0.0019337926 0.0076063298 -338.16886 0 1255500 -338.16886 -338.16886 -2.834027e-08 -3.718458e-07 3.2545012e-07 -3.8625125e-08 -338.16886 0 1255600 -338.16886 -338.16886 -6.5333656e-08 5.8944608e-08 -1.6030978e-07 -9.4635793e-08 -338.16886 0 1255700 -338.16886 -338.16886 -8.2351335e-09 -1.2815573e-08 -8.4923297e-09 -3.3974979e-09 -338.16886 0 1255718 -338.16886 -338.16886 -2.3860424e-08 6.7018839e-09 -4.3393432e-08 -3.4889725e-08 -338.16886 0 Loop time of 38.1926 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.168574383 -338.168862 -338.168862 Force two-norm initial, final = 0.27841 8.41731e-11 Force max component initial, final = 0.249445 5.16021e-11 Final line search alpha, max atom move = 1 5.16021e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.578 | 34.578 | 34.578 | 0.0 | 90.54 Neigh | 1.2621 | 1.2621 | 1.2621 | 0.0 | 3.30 Comm | 0.73361 | 0.73361 | 0.73361 | 0.0 | 1.92 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.023047 | 0.023047 | 0.023047 | 0.0 | 0.06 Other | | 1.595 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1255718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255718 -338.04971 -338.04971 153.70739 -310.80983 -44.378422 816.31043 -338.04971 0 1255800 -338.05379 -338.05379 10.309828 86.254375 -37.17163 -18.153262 -338.05379 0 1255900 -338.05384 -338.05384 0.72449252 2.5049808 -1.800913 1.4694098 -338.05384 0 1256000 -338.05384 -338.05384 -0.05718738 -0.43939078 0.27915397 -0.01132533 -338.05384 0 1256100 -338.05384 -338.05384 -0.051524042 -0.010325571 -0.10346588 -0.040780676 -338.05384 0 1256200 -338.05384 -338.05384 0.0040519427 -0.0058021356 0.011123443 0.0068345212 -338.05384 0 1256300 -338.05384 -338.05384 0.0083568782 -0.0023677589 0.022051503 0.0053868904 -338.05384 0 1256400 -338.05384 -338.05384 -0.0029955492 0.0047667857 -0.010143531 -0.003609902 -338.05384 0 1256425 -338.05384 -338.05384 0.016947811 0.015895946 0.015596711 0.019350776 -338.05384 0 Loop time of 26.3481 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.049709553 -338.053842574 -338.053842574 Force two-norm initial, final = 1.07565 3.63364e-05 Force max component initial, final = 0.970784 2.30089e-05 Final line search alpha, max atom move = 1 2.30089e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.017 | 24.017 | 24.017 | 0.0 | 91.15 Neigh | 0.72398 | 0.72398 | 0.72398 | 0.0 | 2.75 Comm | 0.56651 | 0.56651 | 0.56651 | 0.0 | 2.15 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.01 Other | | 1.038 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256425 -337.95021 -337.95021 135.85402 -282.2072 -30.584267 720.35353 -337.95021 0 1256500 -337.95333 -337.95333 -5.2738101 -2.1537842 -9.8329153 -3.8347309 -337.95333 0 1256600 -337.95337 -337.95337 -1.295954 -2.8287488 -3.9846879 2.9255747 -337.95337 0 1256700 -337.95337 -337.95337 -0.3876749 -0.30532272 -0.89842686 0.040724879 -337.95337 0 1256800 -337.95337 -337.95337 0.058323539 0.1427588 0.016452519 0.015759298 -337.95337 0 1256854 -337.95337 -337.95337 0.0023461105 -0.001049048 -0.0043348615 0.012422241 -337.95337 0 Loop time of 16.2467 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.950207508 -337.953366409 -337.953366409 Force two-norm initial, final = 0.951709 2.26166e-05 Force max component initial, final = 0.856891 1.47749e-05 Final line search alpha, max atom move = 1 1.47749e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 88.86 Neigh | 0.72019 | 0.72019 | 0.72019 | 0.0 | 4.43 Comm | 0.22221 | 0.22221 | 0.22221 | 0.0 | 1.37 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.866 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1256854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256854 -337.86792 -337.86792 110.63959 -242.86133 -22.266415 597.04652 -337.86792 0 1256900 -337.86996 -337.86996 -12.01659 -18.071404 -18.094768 0.11640092 -337.86996 0 1257000 -337.87008 -337.87008 -1.1678174 -0.091244401 -1.7800154 -1.6321923 -337.87008 0 1257100 -337.87008 -337.87008 0.028645812 0.65482806 -0.34595888 -0.22293174 -337.87008 0 1257200 -337.87008 -337.87008 -0.15849207 0.60465477 -1.1464273 0.066296318 -337.87008 0 1257300 -337.87008 -337.87008 -0.056499978 -0.049689821 -0.18195502 0.062144905 -337.87008 0 1257400 -337.87008 -337.87008 -0.0031561214 0.0016655825 0.016983744 -0.028117691 -337.87008 0 1257500 -337.87008 -337.87008 -0.0049982049 -0.0060370889 -0.013280964 0.0043234386 -337.87008 0 1257600 -337.87008 -337.87008 0.015812026 0.0090640451 0.023921903 0.014450129 -337.87008 0 1257647 -337.87008 -337.87008 -0.020722758 -0.01358489 -0.027556138 -0.021027248 -337.87008 0 Loop time of 29.6103 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.867922905 -337.870084489 -337.870084489 Force two-norm initial, final = 0.792587 4.94166e-05 Force max component initial, final = 0.710378 3.27912e-05 Final line search alpha, max atom move = 1 3.27912e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.703 | 26.703 | 26.703 | 0.0 | 90.18 Neigh | 1.0077 | 1.0077 | 1.0077 | 0.0 | 3.40 Comm | 0.56151 | 0.56151 | 0.56151 | 0.0 | 1.90 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.01 Other | | 1.336 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 1257647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257647 -337.80463 -337.80463 85.959772 -190.49482 -13.893446 462.26758 -337.80463 0 1257700 -337.80585 -337.80585 1.8872346 4.6381614 -3.6945366 4.7180791 -337.80585 0 1257800 -337.8059 -337.8059 -5.3882886 -2.21595 -6.1400635 -7.8088524 -337.8059 0 1257900 -337.80591 -337.80591 -0.49918571 0.77611586 -2.1040755 -0.16959753 -337.80591 0 1258000 -337.80591 -337.80591 -0.014150544 1.3429979 -1.7717339 0.38628439 -337.80591 0 1258100 -337.80591 -337.80591 0.025257361 -0.036218691 0.049435417 0.062555355 -337.80591 0 1258200 -337.80591 -337.80591 0.0051230012 -0.021198759 -0.011201478 0.047769241 -337.80591 0 1258300 -337.80591 -337.80591 -0.0051642503 -0.020452828 0.022837891 -0.017877814 -337.80591 0 1258400 -337.80591 -337.80591 -0.0042833688 -0.00076980807 -0.00075975135 -0.011320547 -337.80591 0 1258500 -337.80591 -337.80591 -0.00071809785 -0.0033920258 -0.0034154337 0.004653166 -337.80591 0 1258600 -337.80591 -337.80591 2.4235765e-08 3.3319863e-08 -1.1833175e-07 1.5771918e-07 -337.80591 0 1258700 -337.80591 -337.80591 6.9132862e-09 8.4754136e-09 8.4914364e-09 3.7730087e-09 -337.80591 0 1258776 -337.80591 -337.80591 -5.2482472e-09 -1.7156678e-08 -3.5939214e-09 5.0058579e-09 -337.80591 0 Loop time of 41.8397 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.804625518 -337.805912208 -337.805912208 Force two-norm initial, final = 0.614508 2.18152e-11 Force max component initial, final = 0.550123 2.0423e-11 Final line search alpha, max atom move = 1 2.0423e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.324 | 38.324 | 38.324 | 0.0 | 91.60 Neigh | 0.81883 | 0.81883 | 0.81883 | 0.0 | 1.96 Comm | 0.76633 | 0.76633 | 0.76633 | 0.0 | 1.83 Output | 0.021 | 0.021 | 0.021 | 0.0 | 0.05 Modify | 0.0029447 | 0.0029447 | 0.0029447 | 0.0 | 0.01 Other | | 1.906 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258776 -337.76154 -337.76154 58.239548 -132.3994 -7.9679945 315.08604 -337.76154 0 1258800 -337.76208 -337.76208 0.79576319 1.1122557 8.7433483 -7.4683144 -337.76208 0 1258900 -337.76214 -337.76214 -0.66488831 -1.1831205 -2.1762218 1.3646774 -337.76214 0 1259000 -337.76214 -337.76214 -0.52687638 -0.77395677 -0.95534846 0.1486761 -337.76214 0 1259100 -337.76214 -337.76214 -0.3374122 -0.081890124 -0.4178723 -0.51247417 -337.76214 0 1259200 -337.76214 -337.76214 -0.054064207 -0.075709424 -0.088285497 0.0018022999 -337.76214 0 1259300 -337.76214 -337.76214 0.0080638963 0.0038190496 0.025653835 -0.0052811961 -337.76214 0 1259400 -337.76214 -337.76214 -0.016883083 -0.015923804 -0.030225906 -0.0044995381 -337.76214 0 1259500 -337.76214 -337.76214 0.00059966327 0.0023423925 -0.0023720165 0.0018286139 -337.76214 0 1259600 -337.76214 -337.76214 -1.8605642e-05 -4.4641834e-05 2.818458e-05 -3.9359671e-05 -337.76214 0 1259700 -337.76214 -337.76214 4.754257e-07 6.884352e-07 -2.8128276e-08 7.6597017e-07 -337.76214 0 1259800 -337.76214 -337.76214 5.7446236e-08 6.5358396e-09 8.5241211e-08 8.0561658e-08 -337.76214 0 1259805 -337.76214 -337.76214 -5.6369179e-08 4.9075523e-08 -2.9103828e-09 -2.1527268e-07 -337.76214 0 Loop time of 37.8072 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.76153593 -337.762138792 -337.762138792 Force two-norm initial, final = 0.42004 2.63664e-10 Force max component initial, final = 0.375027 2.56213e-10 Final line search alpha, max atom move = 1 2.56213e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.994 | 34.994 | 34.994 | 0.0 | 92.56 Neigh | 0.45046 | 0.45046 | 0.45046 | 0.0 | 1.19 Comm | 0.68783 | 0.68783 | 0.68783 | 0.0 | 1.82 Output | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.00 Modify | 0.0027232 | 0.0027232 | 0.0027232 | 0.0 | 0.01 Other | | 1.672 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 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 : 1259805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259805 -337.73939 -337.73939 29.471546 -68.80176 -3.8769491 161.09335 -337.73939 0 1259900 -337.73955 -337.73955 0.11902968 -0.53146699 2.6855711 -1.7970151 -337.73955 0 1260000 -337.73955 -337.73955 -0.83096754 0.0057513046 -0.49654744 -2.0021065 -337.73955 0 1260100 -337.73956 -337.73956 0.15973387 0.83804586 -0.00039642937 -0.35844781 -337.73956 0 1260200 -337.73956 -337.73956 0.45806812 0.052742812 0.45446756 0.866994 -337.73956 0 1260300 -337.73956 -337.73956 -0.088445997 -0.080788516 0.033039721 -0.2175892 -337.73956 0 1260400 -337.73956 -337.73956 -0.0012822522 0.02485993 0.025925151 -0.054631837 -337.73956 0 1260500 -337.73956 -337.73956 0.0075904026 0.001086647 0.050888597 -0.029204036 -337.73956 0 1260600 -337.73956 -337.73956 0.0058714197 0.0069007902 0.010984982 -0.0002715126 -337.73956 0 1260700 -337.73956 -337.73956 0.0023825663 0.0023601354 0.0053462027 -0.00055863929 -337.73956 0 1260800 -337.73956 -337.73956 -3.3850859e-05 -4.4579326e-05 3.4161535e-05 -9.1134785e-05 -337.73956 0 1260900 -337.73956 -337.73956 4.5427267e-07 -2.5716167e-06 4.3899923e-06 -4.5555758e-07 -337.73956 0 1260976 -337.73956 -337.73956 4.6552519e-09 1.7612728e-08 1.5826517e-08 -1.9473489e-08 -337.73956 0 Loop time of 42.8669 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.739387805 -337.739555254 -337.739555254 Force two-norm initial, final = 0.215658 6.09621e-11 Force max component initial, final = 0.19176 2.318e-11 Final line search alpha, max atom move = 1 2.318e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 92.77 Neigh | 0.28973 | 0.28973 | 0.28973 | 0.0 | 0.68 Comm | 1.0685 | 1.0685 | 1.0685 | 0.0 | 2.49 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.00 Modify | 0.023435 | 0.023435 | 0.023435 | 0.0 | 0.05 Other | | 1.717 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 1260976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260976 -337.73854 -337.73854 0.36320569 -4.8631748 -0.359653 6.3124449 -337.73854 0 1261000 -337.73855 -337.73855 1.1718886 0.34169168 1.0920796 2.0818945 -337.73855 0 1261100 -337.73855 -337.73855 0.01819262 -0.77320606 0.1432411 0.68454281 -337.73855 0 1261200 -337.73855 -337.73855 -0.0029250867 -0.56726313 0.030651655 0.52783622 -337.73855 0 1261300 -337.73855 -337.73855 -0.023333381 0.22495392 -0.3560902 0.061136137 -337.73855 0 1261400 -337.73855 -337.73855 0.015301685 -0.018716061 0.043675516 0.0209456 -337.73855 0 1261500 -337.73855 -337.73855 -0.0037913457 -0.020191539 0.015319348 -0.0065018464 -337.73855 0 1261600 -337.73855 -337.73855 0.00089411456 -0.00054067063 0.00034068758 0.0028823267 -337.73855 0 1261700 -337.73855 -337.73855 5.4746146e-06 0.0016650837 -0.002617257 0.00096859713 -337.73855 0 1261800 -337.73855 -337.73855 -1.866193e-08 2.4121018e-07 -3.0240795e-07 5.2119876e-09 -337.73855 0 1261829 -337.73855 -337.73855 1.019943e-09 5.5447079e-08 -1.6861183e-08 -3.5526067e-08 -337.73855 0 Loop time of 31.0407 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.738535172 -337.738546556 -337.738546556 Force two-norm initial, final = 0.0172007 1.36909e-10 Force max component initial, final = 0.00751451 6.60061e-11 Final line search alpha, max atom move = 1 6.60061e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.107 | 29.107 | 29.107 | 0.0 | 93.77 Neigh | 0.044319 | 0.044319 | 0.044319 | 0.0 | 0.14 Comm | 0.66853 | 0.66853 | 0.66853 | 0.0 | 2.15 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 0.01 Other | | 1.218 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76358 ave 76358 max 76358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76358 Ave neighs/atom = 658.259 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 : 1261829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261829 -337.759 -337.759 -28.904489 57.632296 3.027797 -147.37356 -337.759 0 1261900 -337.75913 -337.75913 -8.3620055 -11.181251 -3.6440346 -10.260731 -337.75913 0 1262000 -337.75914 -337.75914 0.22051772 0.09641277 0.20700809 0.3581323 -337.75914 0 1262100 -337.75914 -337.75914 0.33149401 -0.57000141 0.4898482 1.0746352 -337.75914 0 1262200 -337.75914 -337.75914 0.12652982 -0.021232662 0.17193174 0.22889038 -337.75914 0 1262300 -337.75914 -337.75914 -0.012328077 -0.024024683 -0.0057766878 -0.0071828605 -337.75914 0 1262400 -337.75914 -337.75914 -0.0006239325 0.00020324402 -0.0028356836 0.00076064206 -337.75914 0 1262500 -337.75914 -337.75914 1.7926745e-05 -6.3239424e-05 6.9872218e-05 4.714744e-05 -337.75914 0 1262600 -337.75914 -337.75914 3.1429311e-06 2.556646e-06 3.7330315e-06 3.1391157e-06 -337.75914 0 1262700 -337.75914 -337.75914 -9.2286675e-10 -1.7228198e-08 -2.6209411e-09 1.7080539e-08 -337.75914 0 1262800 -337.75914 -337.75914 4.2796796e-09 4.959661e-09 6.0579329e-09 1.821445e-09 -337.75914 0 1262858 -337.75914 -337.75914 -1.6289931e-09 -1.1565597e-09 -8.8254393e-10 -2.8478756e-09 -337.75914 0 Loop time of 37.9499 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.758999054 -337.759140091 -337.759140091 Force two-norm initial, final = 0.194868 4.47014e-12 Force max component initial, final = 0.175438 3.39026e-12 Final line search alpha, max atom move = 1 3.39026e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.03 | 35.03 | 35.03 | 0.0 | 92.31 Neigh | 0.46392 | 0.46392 | 0.46392 | 0.0 | 1.22 Comm | 0.62723 | 0.62723 | 0.62723 | 0.0 | 1.65 Output | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.16 Modify | 0.023 | 0.023 | 0.023 | 0.0 | 0.06 Other | | 1.744 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262858 -337.80045 -337.80045 -54.400438 122.84522 8.3816782 -294.42821 -337.80045 0 1262900 -337.80096 -337.80096 10.281837 15.709588 -3.6216486 18.757571 -337.80096 0 1263000 -337.80099 -337.80099 0.65410047 0.091587678 0.99074933 0.87996439 -337.80099 0 1263100 -337.80099 -337.80099 -0.25761853 -0.25173815 -0.25051516 -0.27060229 -337.80099 0 1263200 -337.80099 -337.80099 -0.39170844 -0.39006925 -0.39185033 -0.39320575 -337.80099 0 1263300 -337.80099 -337.80099 0.098728542 -0.33843356 0.023920587 0.6106986 -337.80099 0 1263400 -337.80099 -337.80099 0.0083387658 -0.010393957 0.0077490668 0.027661187 -337.80099 0 1263500 -337.80099 -337.80099 0.00076930292 0.0021825328 0.00068778479 -0.00056240879 -337.80099 0 1263600 -337.80099 -337.80099 -0.0010249306 -0.00031692124 -0.0019842939 -0.00077357662 -337.80099 0 1263643 -337.80099 -337.80099 2.4458748e-07 5.154565e-06 -4.8788153e-06 4.5801277e-07 -337.80099 0 Loop time of 29.0904 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.800451959 -337.800993442 -337.800993442 Force two-norm initial, final = 0.392114 9.08158e-09 Force max component initial, final = 0.350478 6.13471e-09 Final line search alpha, max atom move = 1 6.13471e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.716 | 26.716 | 26.716 | 0.0 | 91.84 Neigh | 0.41054 | 0.41054 | 0.41054 | 0.0 | 1.41 Comm | 0.58131 | 0.58131 | 0.58131 | 0.0 | 2.00 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.07 Modify | 0.022544 | 0.022544 | 0.022544 | 0.0 | 0.08 Other | | 1.339 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263643 -337.86217 -337.86217 -80.046585 179.95994 13.725697 -433.82539 -337.86217 0 1263700 -337.86329 -337.86329 29.71993 35.132297 22.735618 31.291876 -337.86329 0 1263800 -337.86335 -337.86335 3.4379683 4.1531044 4.3116438 1.8491566 -337.86335 0 1263900 -337.86335 -337.86335 -0.0023364019 1.8959036 -1.1431897 -0.75972319 -337.86335 0 1264000 -337.86335 -337.86335 -0.36482613 -0.35822522 -0.8157721 0.079518919 -337.86335 0 1264100 -337.86335 -337.86335 0.030552986 0.057666881 0.13441465 -0.10042257 -337.86335 0 1264200 -337.86335 -337.86335 0.027008684 0.026945967 0.015271306 0.038808779 -337.86335 0 1264300 -337.86335 -337.86335 -0.0047272137 -0.013557837 -0.0075693019 0.0069454975 -337.86335 0 1264400 -337.86335 -337.86335 9.7823016e-06 -9.6579216e-05 0.00020539998 -7.9473862e-05 -337.86335 0 1264500 -337.86335 -337.86335 -1.0754471e-06 -1.8811226e-06 -2.3881986e-06 1.04298e-06 -337.86335 0 1264600 -337.86335 -337.86335 -2.3846545e-09 1.0978261e-08 -5.5197561e-09 -1.2612468e-08 -337.86335 0 1264700 -337.86335 -337.86335 -3.7002588e-10 -7.8559081e-10 -6.2992336e-10 3.0543653e-10 -337.86335 0 1264729 -337.86335 -337.86335 -1.0269167e-09 -2.1591937e-09 7.4719505e-09 -8.3935069e-09 -337.86335 0 Loop time of 40.6299 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.86217066 -337.863352721 -337.863352721 Force two-norm initial, final = 0.577204 1.4036e-11 Force max component initial, final = 0.516359 9.99105e-12 Final line search alpha, max atom move = 1 9.99105e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.2 | 37.2 | 37.2 | 0.0 | 91.56 Neigh | 1.2125 | 1.2125 | 1.2125 | 0.0 | 2.98 Comm | 0.59878 | 0.59878 | 0.59878 | 0.0 | 1.47 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.01 Other | | 1.616 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264729 -337.94297 -337.94297 -102.91462 229.2458 21.595472 -559.58513 -337.94297 0 1264800 -337.94489 -337.94489 -5.4787829 -68.0601 26.979777 24.643974 -337.94489 0 1264900 -337.94497 -337.94497 -0.305192 0.44007423 -3.9100913 2.5544411 -337.94497 0 1265000 -337.94498 -337.94498 0.09879956 -0.004455781 0.66120424 -0.36034978 -337.94498 0 1265100 -337.94498 -337.94498 0.010327782 0.042857315 0.2538703 -0.26574427 -337.94498 0 1265200 -337.94498 -337.94498 -0.019380808 -0.018630053 -0.019896878 -0.019615493 -337.94498 0 1265300 -337.94498 -337.94498 0.019426358 0.047463525 0.020584664 -0.0097691154 -337.94498 0 1265400 -337.94498 -337.94498 -0.002273814 0.0099700207 0.0034190462 -0.020210509 -337.94498 0 1265500 -337.94498 -337.94498 0.016460218 0.025502358 0.0016929644 0.02218533 -337.94498 0 1265600 -337.94498 -337.94498 0.00019428414 0.0012291119 -1.6463707e-05 -0.00062979577 -337.94498 0 1265700 -337.94498 -337.94498 -0.00046403553 -0.00054132229 -0.00042642901 -0.00042435529 -337.94498 0 1265800 -337.94498 -337.94498 -9.7018528e-05 0.00013074814 0.0002188561 -0.00064065982 -337.94498 0 1265900 -337.94498 -337.94498 4.6689066e-07 4.2974413e-07 2.5130414e-07 7.1962371e-07 -337.94498 0 1266000 -337.94498 -337.94498 -3.2849751e-08 -3.2283674e-09 -7.5125553e-08 -2.0195331e-08 -337.94498 0 1266008 -337.94498 -337.94498 -1.2566185e-08 1.0758751e-08 -2.0137054e-08 -2.8320252e-08 -337.94498 0 Loop time of 48.047 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.942973897 -337.944977499 -337.944977499 Force two-norm initial, final = 0.743507 4.40414e-11 Force max component initial, final = 0.665945 3.37064e-11 Final line search alpha, max atom move = 1 3.37064e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.637 | 43.637 | 43.637 | 0.0 | 90.82 Neigh | 1.4579 | 1.4579 | 1.4579 | 0.0 | 3.03 Comm | 0.82056 | 0.82056 | 0.82056 | 0.0 | 1.71 Output | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.00 Modify | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 0.01 Other | | 2.127 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 121 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 : 1266008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266008 -338.04109 -338.04109 -125.58148 265.28152 30.543624 -672.56959 -338.04109 0 1266100 -338.04395 -338.04395 2.5065264 -12.347486 18.334581 1.5324844 -338.04395 0 1266200 -338.04403 -338.04403 -0.46865114 2.3683258 -3.1160518 -0.65822743 -338.04403 0 1266300 -338.04403 -338.04403 1.5544693 1.2921069 2.9282052 0.44309596 -338.04403 0 1266400 -338.04403 -338.04403 -0.41577935 -1.1623192 -0.34673173 0.26171284 -338.04403 0 1266500 -338.04403 -338.04403 -0.11961943 -0.021439049 -0.19498091 -0.14243834 -338.04403 0 1266600 -338.04403 -338.04403 -0.047878204 -0.11053424 -0.016215522 -0.01688485 -338.04403 0 1266700 -338.04403 -338.04403 -0.099037516 -0.17558173 -0.055649941 -0.06588088 -338.04403 0 1266800 -338.04403 -338.04403 0.087126516 0.090752515 0.031179927 0.13944711 -338.04403 0 1266900 -338.04403 -338.04403 -0.051078554 -0.03869412 -0.10738675 -0.0071547968 -338.04403 0 1267000 -338.04403 -338.04403 0.0054756375 0.0082007821 0.013371051 -0.0051449209 -338.04403 0 1267100 -338.04403 -338.04403 0.012443851 0.0085536422 0.01603439 0.012743521 -338.04403 0 1267200 -338.04403 -338.04403 7.5398541e-05 -5.2161237e-05 9.1016204e-05 0.00018734066 -338.04403 0 1267300 -338.04403 -338.04403 6.6465777e-07 -2.0117617e-05 -1.0739414e-05 3.2851004e-05 -338.04403 0 1267337 -338.04403 -338.04403 1.1884748e-07 2.1763477e-07 7.2050212e-07 -5.8159445e-07 -338.04403 0 Loop time of 49.8432 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.041091518 -338.044030355 -338.044030355 Force two-norm initial, final = 0.889312 1.32044e-09 Force max component initial, final = 0.800251 8.57146e-10 Final line search alpha, max atom move = 1 8.57146e-10 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.464 | 45.464 | 45.464 | 0.0 | 91.21 Neigh | 1.1487 | 1.1487 | 1.1487 | 0.0 | 2.30 Comm | 0.85175 | 0.85175 | 0.85175 | 0.0 | 1.71 Output | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.00 Modify | 0.0034423 | 0.0034423 | 0.0034423 | 0.0 | 0.01 Other | | 2.374 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 103 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 : 1267337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267337 -338.15407 -338.15407 -141.72878 292.62199 43.077909 -760.88625 -338.15407 0 1267400 -338.15775 -338.15775 -19.781442 -41.783129 -45.863821 28.302622 -338.15775 0 1267500 -338.15792 -338.15792 -4.1900655 -6.9265606 -5.6844502 0.040814124 -338.15792 0 1267600 -338.15793 -338.15793 -0.018857427 0.27912426 -0.044196833 -0.29149971 -338.15793 0 1267700 -338.15793 -338.15793 0.80864652 1.3418994 0.54802329 0.53601683 -338.15793 0 1267800 -338.15793 -338.15793 0.021747587 -0.17090921 0.08155514 0.15459683 -338.15793 0 1267900 -338.15793 -338.15793 0.0057882288 -0.04285257 -0.041788048 0.1020053 -338.15793 0 1268000 -338.15793 -338.15793 -0.027344797 -0.031676047 -0.023596701 -0.026761642 -338.15793 0 1268100 -338.15793 -338.15793 0.0052007856 0.0056855138 0.0059829224 0.0039339207 -338.15793 0 1268200 -338.15793 -338.15793 7.408025e-05 -0.00014406613 0.00044634822 -8.0041348e-05 -338.15793 0 1268300 -338.15793 -338.15793 -9.6053666e-07 -9.7047298e-06 1.2052312e-05 -5.2291925e-06 -338.15793 0 1268400 -338.15793 -338.15793 -2.3082106e-08 4.4229929e-09 -5.1622987e-08 -2.2046324e-08 -338.15793 0 1268500 -338.15793 -338.15793 1.1287185e-08 -3.2725146e-09 -3.1966079e-09 4.0330677e-08 -338.15793 0 1268520 -338.15793 -338.15793 1.7856504e-09 -1.6436387e-09 1.8596146e-09 5.1409752e-09 -338.15793 0 Loop time of 44.2768 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.154074889 -338.157931027 -338.157931027 Force two-norm initial, final = 1.00366 8.44827e-12 Force max component initial, final = 0.905126 6.11652e-12 Final line search alpha, max atom move = 1 6.11652e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.366 | 40.366 | 40.366 | 0.0 | 91.17 Neigh | 1.1614 | 1.1614 | 1.1614 | 0.0 | 2.62 Comm | 0.68326 | 0.68326 | 0.68326 | 0.0 | 1.54 Output | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.05 Modify | 0.04387 | 0.04387 | 0.04387 | 0.0 | 0.10 Other | | 2.001 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1268520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268520 -338.27846 -338.27846 -156.99986 296.99128 57.551515 -825.54237 -338.27846 0 1268600 -338.28294 -338.28294 -4.7987064 -6.2183123 -2.6803031 -5.4975037 -338.28294 0 1268700 -338.2831 -338.2831 5.6303092 1.4125689 7.251512 8.2268468 -338.2831 0 1268800 -338.28311 -338.28311 -1.1929397 -1.0319243 -1.63098 -0.91591482 -338.28311 0 1268900 -338.28311 -338.28311 0.084809123 0.26161911 -0.12068595 0.11349421 -338.28311 0 1268921 -338.28311 -338.28311 -0.04230263 -0.073203539 -0.075599533 0.021895182 -338.28311 0 Loop time of 15.5953 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.278461419 -338.283106419 -338.283106419 Force two-norm initial, final = 1.08157 0.000155798 Force max component initial, final = 0.981789 8.98892e-05 Final line search alpha, max atom move = 1 8.98892e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.757 | 13.757 | 13.757 | 0.0 | 88.21 Neigh | 0.87209 | 0.87209 | 0.87209 | 0.0 | 5.59 Comm | 0.37251 | 0.37251 | 0.37251 | 0.0 | 2.39 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.5926 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1268921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268921 -338.40973 -338.40973 -163.44868 286.50901 77.426444 -854.28151 -338.40973 0 1269000 -338.41465 -338.41465 -14.115084 -26.311957 -2.6404959 -13.392798 -338.41465 0 1269100 -338.41485 -338.41485 -0.040226146 -0.32128373 -0.26730279 0.46790808 -338.41485 0 1269200 -338.41485 -338.41485 0.050782278 0.27886944 0.43120431 -0.55772692 -338.41485 0 1269300 -338.41485 -338.41485 -0.031430682 0.17255452 0.062503076 -0.32934964 -338.41485 0 1269400 -338.41485 -338.41485 -0.044996922 -0.0091591808 -0.059566867 -0.066264719 -338.41485 0 1269500 -338.41485 -338.41485 -0.0021979409 0.022883081 -0.04196446 0.012487557 -338.41485 0 1269600 -338.41485 -338.41485 -0.0022792044 0.005028047 -0.020455733 0.008590073 -338.41485 0 1269666 -338.41485 -338.41485 0.006584317 -0.0049068784 -0.010879413 0.035539243 -338.41485 0 Loop time of 28.2821 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.40972502 -338.414851992 -338.414851992 Force two-norm initial, final = 1.11338 4.67271e-05 Force max component initial, final = 1.01569 4.22631e-05 Final line search alpha, max atom move = 1 4.22631e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.4 | 25.4 | 25.4 | 0.0 | 89.81 Neigh | 1.0475 | 1.0475 | 1.0475 | 0.0 | 3.70 Comm | 0.45582 | 0.45582 | 0.45582 | 0.0 | 1.61 Output | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.07 Modify | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 0.01 Other | | 1.356 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 1269666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269666 -338.54214 -338.54214 -162.36106 254.3103 102.8211 -844.2146 -338.54214 0 1269700 -338.54676 -338.54676 13.948179 60.773187 18.315387 -37.244038 -338.54676 0 1269800 -338.54729 -338.54729 3.1430605 2.3858144 4.21684 2.8265272 -338.54729 0 1269900 -338.54731 -338.54731 0.19919126 -0.035669576 0.14248584 0.49075752 -338.54731 0 1270000 -338.54731 -338.54731 0.044928793 0.8248309 -0.050651397 -0.63939313 -338.54731 0 1270100 -338.54731 -338.54731 -0.35831995 0.38663506 -0.67915625 -0.78243868 -338.54731 0 1270200 -338.54731 -338.54731 0.0064631205 -0.019805533 -0.021888794 0.061083688 -338.54731 0 1270300 -338.54731 -338.54731 -0.0028989283 -0.0038094637 -0.0013290039 -0.0035583173 -338.54731 0 1270315 -338.54731 -338.54731 0.0063710783 0.0038080038 0.010774632 0.0045305994 -338.54731 0 Loop time of 24.8559 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.542144047 -338.54731086 -338.54731086 Force two-norm initial, final = 1.0939 1.49092e-05 Force max component initial, final = 1.00344 1.28036e-05 Final line search alpha, max atom move = 1 1.28036e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.185 | 22.185 | 22.185 | 0.0 | 89.26 Neigh | 1.0898 | 1.0898 | 1.0898 | 0.0 | 4.38 Comm | 0.40187 | 0.40187 | 0.40187 | 0.0 | 1.62 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.09 Other | | 1.156 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1270315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270315 -338.66891 -338.66891 -153.94596 200.91118 131.33218 -794.08124 -338.66891 0 1270400 -338.67357 -338.67357 4.7955672 -2.3408806 9.4466999 7.2808824 -338.67357 0 1270500 -338.67361 -338.67361 -0.60436474 -2.0369757 -0.071199198 0.29508074 -338.67361 0 1270600 -338.67361 -338.67361 -0.72301004 -0.64614177 0.93107992 -2.4539683 -338.67361 0 1270700 -338.67361 -338.67361 -0.091704225 -0.17479665 -0.241477 0.14116097 -338.67361 0 1270800 -338.67361 -338.67361 0.14429022 0.49824948 0.23729154 -0.30267037 -338.67361 0 1270900 -338.67361 -338.67361 -0.043639541 -0.021735275 -0.038734263 -0.070449084 -338.67361 0 1271000 -338.67361 -338.67361 -0.1166395 -0.16837456 -0.077671678 -0.10387226 -338.67361 0 1271100 -338.67361 -338.67361 -0.0011319974 0.007172032 -0.0039103047 -0.0066577195 -338.67361 0 1271143 -338.67361 -338.67361 6.0610372e-06 -1.1614536e-06 0.00020984778 -0.00019050321 -338.67361 0 Loop time of 31.3012 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.668911018 -338.673611902 -338.673611902 Force two-norm initial, final = 1.02322 6.85326e-07 Force max component initial, final = 0.943597 2.49293e-07 Final line search alpha, max atom move = 1 2.49293e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.507 | 28.507 | 28.507 | 0.0 | 91.07 Neigh | 1.0101 | 1.0101 | 1.0101 | 0.0 | 3.23 Comm | 0.52999 | 0.52999 | 0.52999 | 0.0 | 1.69 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.07 Other | | 1.231 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1271143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271143 -338.78258 -338.78258 -137.06168 125.82149 164.34085 -701.34737 -338.78258 0 1271200 -338.7862 -338.7862 -30.50848 -86.177828 17.203839 -22.551453 -338.7862 0 1271300 -338.78633 -338.78633 4.0626069 -1.2651324 9.5843029 3.8686504 -338.78633 0 1271400 -338.78633 -338.78633 0.38193958 0.22279848 1.0948562 -0.17183593 -338.78633 0 1271500 -338.78633 -338.78633 -0.69571473 -0.022718262 -0.98396337 -1.0804626 -338.78633 0 1271600 -338.78633 -338.78633 0.0085662442 0.010511202 0.034251386 -0.019063856 -338.78633 0 1271677 -338.78633 -338.78633 0.00085902098 0.00024481122 0.00092740653 0.0014048452 -338.78633 0 Loop time of 20.4474 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.782578249 -338.786334539 -338.786334539 Force two-norm initial, final = 0.902477 2.72185e-06 Force max component initial, final = 0.833197 1.66934e-06 Final line search alpha, max atom move = 1 1.66934e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 89.05 Neigh | 0.93189 | 0.93189 | 0.93189 | 0.0 | 4.56 Comm | 0.43167 | 0.43167 | 0.43167 | 0.0 | 2.11 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.01 Other | | 0.8738 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271677 -338.87587 -338.87587 -110.44987 33.348063 201.326 -566.02368 -338.87587 0 1271700 -338.87792 -338.87792 -118.444 -101.40761 -142.40617 -111.51823 -338.87792 0 1271800 -338.87838 -338.87838 -5.2094859 -2.7854043 -2.1897225 -10.653331 -338.87838 0 1271900 -338.87839 -338.87839 0.98596647 1.593802 1.8479944 -0.48389698 -338.87839 0 1272000 -338.8784 -338.8784 0.96878617 0.97453984 1.6368323 0.29498635 -338.8784 0 1272100 -338.8784 -338.8784 0.052499096 0.050722279 0.083667386 0.023107623 -338.8784 0 1272200 -338.8784 -338.8784 -0.0002964483 -0.037323724 0.014283855 0.022150524 -338.8784 0 1272300 -338.8784 -338.8784 0.00043494731 -0.0046638506 0.011207548 -0.0052388554 -338.8784 0 1272400 -338.8784 -338.8784 8.7616802e-05 -0.00091238221 -0.00064046504 0.0018156977 -338.8784 0 1272500 -338.8784 -338.8784 -4.7568952e-08 -1.5624832e-06 -1.2452722e-06 2.6650485e-06 -338.8784 0 1272586 -338.8784 -338.8784 3.3592037e-08 1.2581928e-07 -6.3525735e-08 3.8482566e-08 -338.8784 0 Loop time of 34.2938 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.875874385 -338.878395885 -338.878395885 Force two-norm initial, final = 0.7421 1.74524e-10 Force max component initial, final = 0.672292 1.49407e-10 Final line search alpha, max atom move = 1 1.49407e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.586 | 30.586 | 30.586 | 0.0 | 89.19 Neigh | 1.2505 | 1.2505 | 1.2505 | 0.0 | 3.65 Comm | 0.88567 | 0.88567 | 0.88567 | 0.0 | 2.58 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.01 Other | | 1.568 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1272586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272586 -338.94294 -338.94294 -78.073495 -71.053455 235.05237 -398.2194 -338.94294 0 1272600 -338.94393 -338.94393 24.799282 12.574021 55.947323 5.8765023 -338.94393 0 1272700 -338.94425 -338.94425 0.35053285 2.0532316 -12.003181 11.001548 -338.94425 0 1272800 -338.94426 -338.94426 -2.1360106 -5.220899 -1.5515706 0.36443771 -338.94426 0 1272900 -338.94426 -338.94426 -0.52250632 0.84720931 -0.26531871 -2.1494095 -338.94426 0 1273000 -338.94426 -338.94426 0.35511813 0.40141881 0.40305002 0.26088557 -338.94426 0 1273100 -338.94426 -338.94426 -0.14385121 0.052188031 0.028090711 -0.51183237 -338.94426 0 1273200 -338.94426 -338.94426 -0.056166834 0.079336804 0.0057221568 -0.25355946 -338.94426 0 1273300 -338.94426 -338.94426 -0.11963664 -0.08319457 0.011963318 -0.28767868 -338.94426 0 1273400 -338.94426 -338.94426 -0.023162035 -0.011908204 -0.029403759 -0.028174141 -338.94426 0 1273500 -338.94426 -338.94426 0.0091276285 0.050620109 -0.023831932 0.00059470885 -338.94426 0 1273600 -338.94426 -338.94426 0.00013817922 -0.00084385875 -0.0010539877 0.0023123841 -338.94426 0 1273700 -338.94426 -338.94426 -0.00014982282 -0.0002022983 -0.0002424338 -4.7363514e-06 -338.94426 0 1273800 -338.94426 -338.94426 -2.1210954e-08 -2.1112295e-09 -1.5004795e-07 8.8526315e-08 -338.94426 0 1273820 -338.94426 -338.94426 -1.756177e-07 -1.9846765e-07 -8.4964848e-08 -2.4342062e-07 -338.94426 0 Loop time of 46.0756 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94293773 -338.944261747 -338.944261747 Force two-norm initial, final = 0.573904 3.87749e-10 Force max component initial, final = 0.472905 2.89117e-10 Final line search alpha, max atom move = 1 2.89117e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.526 | 42.526 | 42.526 | 0.0 | 92.30 Neigh | 0.70704 | 0.70704 | 0.70704 | 0.0 | 1.53 Comm | 0.92346 | 0.92346 | 0.92346 | 0.0 | 2.00 Output | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.00 Modify | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 0.01 Other | | 1.915 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1273820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273820 -338.98055 -338.98055 -44.193163 -175.99944 266.63198 -223.21204 -338.98055 0 1273900 -338.98101 -338.98101 1.2226768 -1.6957954 9.0856653 -3.7218394 -338.98101 0 1274000 -338.98102 -338.98102 0.94721641 -1.1465968 3.5143011 0.473945 -338.98102 0 1274100 -338.98102 -338.98102 0.024494437 0.22778981 1.6717803 -1.8260868 -338.98102 0 1274200 -338.98102 -338.98102 -0.073646496 0.0085854695 -0.29810403 0.068579072 -338.98102 0 1274300 -338.98102 -338.98102 -0.10711883 -0.094996638 -0.039153958 -0.18720589 -338.98102 0 1274400 -338.98102 -338.98102 0.011817791 0.011138798 0.01964085 0.0046737249 -338.98102 0 1274440 -338.98102 -338.98102 -0.00037142655 -0.036610321 0.043361534 -0.0078654929 -338.98102 0 Loop time of 23.7946 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.980552931 -338.981023447 -338.981023447 Force two-norm initial, final = 0.469918 6.88231e-05 Force max component initial, final = 0.316602 5.14714e-05 Final line search alpha, max atom move = 1 5.14714e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.996 | 20.996 | 20.996 | 0.0 | 88.24 Neigh | 1.1151 | 1.1151 | 1.1151 | 0.0 | 4.69 Comm | 0.4187 | 0.4187 | 0.4187 | 0.0 | 1.76 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 1.262 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 97 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 : 1274440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274440 -338.98893 -338.98893 -10.296697 -270.43077 286.40167 -46.860989 -338.98893 0 1274500 -338.98906 -338.98906 -3.4783549 -4.5646862 -1.2945273 -4.5758511 -338.98906 0 1274600 -338.98906 -338.98906 -0.79713922 -1.0120689 -2.2293933 0.85004457 -338.98906 0 1274700 -338.98906 -338.98906 0.7068898 1.3162094 -0.35873288 1.1631929 -338.98906 0 1274800 -338.98906 -338.98906 0.40186156 0.22789961 0.75058666 0.22709842 -338.98906 0 1274900 -338.98906 -338.98906 -0.18195088 -0.27139716 -0.1995006 -0.074954886 -338.98906 0 1275000 -338.98906 -338.98906 -0.015225286 -0.026566003 -0.05074215 0.031632294 -338.98906 0 1275100 -338.98906 -338.98906 0.0028712548 -0.0079662467 0.0025585243 0.014021487 -338.98906 0 1275200 -338.98906 -338.98906 0.0045048067 0.0050154723 0.0038102129 0.0046887349 -338.98906 0 1275300 -338.98906 -338.98906 1.2874103e-06 1.0919849e-06 1.3546039e-06 1.4156421e-06 -338.98906 0 1275320 -338.98906 -338.98906 1.9331717e-08 2.3531625e-08 1.6874902e-08 1.7588623e-08 -338.98906 0 Loop time of 32.4243 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.9889324 -338.989059379 -338.989059379 Force two-norm initial, final = 0.471608 6.26647e-11 Force max component initial, final = 0.340061 2.79476e-11 Final line search alpha, max atom move = 1 2.79476e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.376 | 30.376 | 30.376 | 0.0 | 93.68 Neigh | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.63 Comm | 0.4819 | 0.4819 | 0.4819 | 0.0 | 1.49 Output | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.06 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.07 Other | | 1.319 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1275320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275320 -338.97175 -338.97175 23.578687 -339.06792 295.93118 113.8728 -338.97175 0 1275400 -338.97197 -338.97197 -2.6550611 -0.37982472 -11.361091 3.7757326 -338.97197 0 1275500 -338.97197 -338.97197 -0.20690047 -1.6268158 -0.54387144 1.5499858 -338.97197 0 1275600 -338.97198 -338.97198 -0.098598153 3.3013151 -0.73403563 -2.863074 -338.97198 0 1275700 -338.97198 -338.97198 0.00069059433 -0.026484188 0.01229967 0.016256301 -338.97198 0 1275800 -338.97198 -338.97198 0.0055022372 0.0053756915 0.0069582509 0.0041727691 -338.97198 0 1275900 -338.97198 -338.97198 0.0083228207 0.0058026172 0.0079045783 0.011261267 -338.97198 0 1276000 -338.97198 -338.97198 0.00066422955 0.0020929151 -0.00036641696 0.00026619046 -338.97198 0 1276100 -338.97198 -338.97198 2.2611825e-09 9.995269e-08 -5.5657222e-08 -3.751192e-08 -338.97198 0 1276200 -338.97198 -338.97198 4.8610264e-09 5.7478193e-09 3.4766742e-09 5.3585859e-09 -338.97198 0 1276223 -338.97198 -338.97198 -2.316635e-09 -3.3920875e-09 -1.755642e-09 -1.8021756e-09 -338.97198 0 Loop time of 33.1585 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.97174577 -338.971975714 -338.971975714 Force two-norm initial, final = 0.552771 7.3549e-12 Force max component initial, final = 0.402589 4.02907e-12 Final line search alpha, max atom move = 1 4.02907e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 92.56 Neigh | 0.32717 | 0.32717 | 0.32717 | 0.0 | 0.99 Comm | 0.54236 | 0.54236 | 0.54236 | 0.0 | 1.64 Output | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.06 Modify | 0.02274 | 0.02274 | 0.02274 | 0.0 | 0.07 Other | | 1.554 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276223 -338.93509 -338.93509 44.914581 -386.15007 292.1439 228.74992 -338.93509 0 1276300 -338.93563 -338.93563 2.9395576 14.254714 5.248877 -10.684918 -338.93563 0 1276400 -338.93564 -338.93564 -1.5923026 -4.0561165 -3.0099934 2.289202 -338.93564 0 1276500 -338.93564 -338.93564 0.23636991 0.11983881 0.084977372 0.50429354 -338.93564 0 1276600 -338.93564 -338.93564 0.041348227 -0.019476058 -0.0026364435 0.14615718 -338.93564 0 1276700 -338.93564 -338.93564 -0.095528338 -0.10633546 -0.087768301 -0.092481258 -338.93564 0 1276777 -338.93564 -338.93564 -0.0073021528 -0.044259948 0.013503194 0.0088502953 -338.93564 0 Loop time of 20.6746 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.935086462 -338.935643923 -338.935643923 Force two-norm initial, final = 0.641221 7.06095e-05 Force max component initial, final = 0.458506 5.25777e-05 Final line search alpha, max atom move = 1 5.25777e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 91.23 Neigh | 0.60107 | 0.60107 | 0.60107 | 0.0 | 2.91 Comm | 0.31584 | 0.31584 | 0.31584 | 0.0 | 1.53 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.01 Other | | 0.8954 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1276777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276777 -338.88621 -338.88621 59.905619 -402.39811 274.12313 307.99183 -338.88621 0 1276800 -338.88698 -338.88698 12.376014 29.406489 -32.209083 39.930636 -338.88698 0 1276900 -338.88706 -338.88706 -3.3330878 -6.5447565 -2.6791744 -0.77533245 -338.88706 0 1277000 -338.88706 -338.88706 0.29220603 0.065989697 0.44630625 0.36432216 -338.88706 0 1277100 -338.88706 -338.88706 -0.15633018 -0.46046839 0.24228165 -0.25080378 -338.88706 0 1277200 -338.88706 -338.88706 0.015028962 0.027198888 0.0023560009 0.015531999 -338.88706 0 1277300 -338.88706 -338.88706 0.020124123 0.029860663 0.014134253 0.016377454 -338.88706 0 1277400 -338.88706 -338.88706 -0.0010658042 -0.00084478211 -0.00019292817 -0.0021597024 -338.88706 0 1277500 -338.88706 -338.88706 -1.1167778e-06 -5.6399395e-07 -9.4478932e-07 -1.8415502e-06 -338.88706 0 1277600 -338.88706 -338.88706 -7.8025863e-09 1.0999834e-08 -3.2585668e-08 -1.8219253e-09 -338.88706 0 1277629 -338.88706 -338.88706 1.2115869e-08 1.015762e-08 2.2522175e-08 3.6678133e-09 -338.88706 0 Loop time of 31.7049 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886208618 -338.887061634 -338.887061634 Force two-norm initial, final = 0.692882 3.13546e-11 Force max component initial, final = 0.477836 2.67394e-11 Final line search alpha, max atom move = 1 2.67394e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.033 | 29.033 | 29.033 | 0.0 | 91.57 Neigh | 0.84015 | 0.84015 | 0.84015 | 0.0 | 2.65 Comm | 0.52182 | 0.52182 | 0.52182 | 0.0 | 1.65 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 0.01 Other | | 1.307 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1277629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277629 -338.8323 -338.8323 66.321771 -388.01087 247.26031 339.71587 -338.8323 0 1277700 -338.83325 -338.83325 -5.6136168 14.075965 -17.37904 -13.537775 -338.83325 0 1277800 -338.83328 -338.83328 0.67488554 2.9299673 0.39819098 -1.3035016 -338.83328 0 1277900 -338.83329 -338.83329 -0.76138356 -0.093735489 -1.2298146 -0.96060062 -338.83329 0 1278000 -338.83329 -338.83329 0.025170966 0.1118439 -0.21000928 0.17367828 -338.83329 0 1278100 -338.83329 -338.83329 -0.00075733312 0.0021430739 0.0019526221 -0.0063676954 -338.83329 0 1278134 -338.83329 -338.83329 0.0003197917 0.00015176757 0.0002801862 0.00052742134 -338.83329 0 Loop time of 19.1879 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.832303617 -338.833285147 -338.833285147 Force two-norm initial, final = 0.689942 7.74895e-07 Force max component initial, final = 0.46079 6.26277e-07 Final line search alpha, max atom move = 1 6.26277e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.241 | 17.241 | 17.241 | 0.0 | 89.85 Neigh | 0.74516 | 0.74516 | 0.74516 | 0.0 | 3.88 Comm | 0.3913 | 0.3913 | 0.3913 | 0.0 | 2.04 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.01 Other | | 0.8091 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278134 -338.77972 -338.77972 66.60293 -349.2947 212.94649 336.157 -338.77972 0 1278200 -338.78061 -338.78061 5.2921006 11.442059 7.5707525 -3.1365092 -338.78061 0 1278300 -338.78063 -338.78063 -7.0323206 -4.1021037 -15.937262 -1.0575965 -338.78063 0 1278400 -338.78063 -338.78063 0.14414112 -0.04518675 0.26970969 0.20790043 -338.78063 0 1278500 -338.78063 -338.78063 0.11809775 0.53056485 0.022952699 -0.1992243 -338.78063 0 1278600 -338.78063 -338.78063 -0.013511058 -0.020219371 -0.0063444898 -0.013969314 -338.78063 0 1278700 -338.78063 -338.78063 0.0041629783 -0.0018586664 0.0020735017 0.0122741 -338.78063 0 1278800 -338.78063 -338.78063 -0.0019200327 0.0060946031 -0.0078021889 -0.0040525123 -338.78063 0 1278900 -338.78063 -338.78063 -5.366209e-05 -8.0687023e-05 -6.4418583e-05 -1.5880663e-05 -338.78063 0 1279000 -338.78063 -338.78063 3.495567e-09 -2.5248221e-09 1.3871948e-08 -8.6042516e-10 -338.78063 0 1279061 -338.78063 -338.78063 4.8599051e-09 -1.6208727e-09 1.3451622e-08 2.7489661e-09 -338.78063 0 Loop time of 34.115 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.77971792 -338.780632708 -338.780632708 Force two-norm initial, final = 0.639956 1.79828e-11 Force max component initial, final = 0.414851 1.59747e-11 Final line search alpha, max atom move = 1 1.59747e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.545 | 31.545 | 31.545 | 0.0 | 92.47 Neigh | 0.60955 | 0.60955 | 0.60955 | 0.0 | 1.79 Comm | 0.52268 | 0.52268 | 0.52268 | 0.0 | 1.53 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.022843 | 0.022843 | 0.022843 | 0.0 | 0.07 Other | | 1.414 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279061 -338.73365 -338.73365 57.145235 -291.52347 168.87727 294.08191 -338.73365 0 1279100 -338.73429 -338.73429 -19.670198 -11.437746 -37.908428 -9.6644205 -338.73429 0 1279200 -338.73434 -338.73434 -0.69748859 -1.133931 -0.6652634 -0.29327139 -338.73434 0 1279300 -338.73434 -338.73434 -0.28515779 0.12160348 -1.2299546 0.25287777 -338.73434 0 1279400 -338.73434 -338.73434 -0.063246588 0.075354838 -0.03953102 -0.22556358 -338.73434 0 1279500 -338.73434 -338.73434 0.012726272 0.024014141 0.038405528 -0.024240854 -338.73434 0 1279600 -338.73434 -338.73434 0.015667032 0.0042532426 0.010397804 0.032350048 -338.73434 0 1279700 -338.73434 -338.73434 5.6078144e-05 0.0040484335 0.0048579947 -0.0087381937 -338.73434 0 1279800 -338.73434 -338.73434 -0.0013668225 -0.0019997998 -0.001976506 -0.00012416181 -338.73434 0 1279844 -338.73434 -338.73434 -2.5299394e-06 -2.531039e-06 -2.6500317e-06 -2.4087476e-06 -338.73434 0 Loop time of 29.2905 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.733648994 -338.734337775 -338.734337775 Force two-norm initial, final = 0.541301 5.25075e-09 Force max component initial, final = 0.34931 3.1475e-09 Final line search alpha, max atom move = 1 3.1475e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.631 | 26.631 | 26.631 | 0.0 | 90.92 Neigh | 0.7013 | 0.7013 | 0.7013 | 0.0 | 2.39 Comm | 0.62582 | 0.62582 | 0.62582 | 0.0 | 2.14 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.33 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1279844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279844 -338.69798 -338.69798 45.5987 -217.93977 123.49172 231.24415 -338.69798 0 1279900 -338.69838 -338.69838 -2.2531066 -1.2225991 -3.8056257 -1.7310951 -338.69838 0 1280000 -338.69839 -338.69839 -0.048874114 -0.73189019 -0.074463207 0.65973105 -338.69839 0 1280100 -338.69839 -338.69839 0.098823057 0.27503333 0.30556978 -0.28413394 -338.69839 0 1280200 -338.69839 -338.69839 -0.15532911 -0.7492967 0.090085093 0.19322428 -338.69839 0 1280300 -338.69839 -338.69839 0.01316301 0.0014922361 0.064402198 -0.026405403 -338.69839 0 1280400 -338.69839 -338.69839 0.076923336 0.16580521 0.074348472 -0.0093836766 -338.69839 0 1280444 -338.69839 -338.69839 -0.019105153 -0.01826274 -0.020334429 -0.01871829 -338.69839 0 Loop time of 22.1379 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.6979772 -338.698390976 -338.698390976 Force two-norm initial, final = 0.412974 4.15747e-05 Force max component initial, final = 0.274697 2.41544e-05 Final line search alpha, max atom move = 1 2.41544e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.397 | 20.397 | 20.397 | 0.0 | 92.14 Neigh | 0.43662 | 0.43662 | 0.43662 | 0.0 | 1.97 Comm | 0.27812 | 0.27812 | 0.27812 | 0.0 | 1.26 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.01 Other | | 1.024 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280444 -338.6754 -338.6754 29.348375 -134.40532 75.555997 146.89445 -338.6754 0 1280500 -338.67556 -338.67556 -3.0101046 -4.7170914 -5.584018 1.2707956 -338.67556 0 1280600 -338.67557 -338.67557 1.0022721 2.7719129 1.5703658 -1.3354625 -338.67557 0 1280700 -338.67557 -338.67557 -0.72534254 -1.3263359 -0.98940337 0.13971167 -338.67557 0 1280800 -338.67557 -338.67557 -0.11336551 0.3782975 0.24975085 -0.96814488 -338.67557 0 1280900 -338.67557 -338.67557 -0.19903694 -0.015379715 -0.28074513 -0.30098597 -338.67557 0 1281000 -338.67557 -338.67557 0.00081060982 0.018723386 0.0005638339 -0.01685539 -338.67557 0 1281100 -338.67557 -338.67557 0.00020651321 -0.001104126 -0.00059571174 0.0023193773 -338.67557 0 1281200 -338.67557 -338.67557 6.7936729e-06 5.8945343e-06 3.508e-06 1.0978484e-05 -338.67557 0 1281300 -338.67557 -338.67557 1.750946e-08 3.4150468e-08 2.3453778e-08 -5.0758662e-09 -338.67557 0 1281400 -338.67557 -338.67557 -1.8494747e-08 -3.7940972e-08 1.2651553e-08 -3.0194823e-08 -338.67557 0 1281410 -338.67557 -338.67557 -7.8986339e-09 -5.5467574e-09 -2.8762364e-08 1.061322e-08 -338.67557 0 Loop time of 35.118 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.675402009 -338.675570315 -338.675570315 Force two-norm initial, final = 0.258216 4.31643e-11 Force max component initial, final = 0.174509 3.41686e-11 Final line search alpha, max atom move = 1 3.41686e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.554 | 32.554 | 32.554 | 0.0 | 92.70 Neigh | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.41 Comm | 0.69767 | 0.69767 | 0.69767 | 0.0 | 1.99 Output | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.05 Modify | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 Other | | 1.702 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281410 -338.66749 -338.66749 9.7760887 -48.177717 26.318892 51.187091 -338.66749 0 1281500 -338.66752 -338.66752 0.098755699 -2.4060212 0.95592399 1.7463643 -338.66752 0 1281600 -338.66752 -338.66752 0.13928922 -0.55011664 0.45142645 0.51655786 -338.66752 0 1281700 -338.66752 -338.66752 -0.34074631 0.34617333 -1.0682341 -0.30017817 -338.66752 0 1281800 -338.66752 -338.66752 -0.11790659 0.026606938 -0.21342811 -0.16689859 -338.66752 0 1281900 -338.66752 -338.66752 -0.00043615448 0.00011279885 -0.0013620529 -5.9209353e-05 -338.66752 0 1282000 -338.66752 -338.66752 -2.1367545e-05 -5.1437447e-05 -1.9388259e-05 6.7230716e-06 -338.66752 0 1282100 -338.66752 -338.66752 -3.717154e-06 -1.4366908e-05 2.0193472e-06 1.1960984e-06 -338.66752 0 1282200 -338.66752 -338.66752 5.150006e-08 5.8527977e-09 1.2615622e-07 2.2491161e-08 -338.66752 0 1282225 -338.66752 -338.66752 -1.7560405e-08 -5.1891433e-08 -2.1035666e-08 2.0245884e-08 -338.66752 0 Loop time of 29.5471 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.667490812 -338.667516324 -338.667516324 Force two-norm initial, final = 0.0914309 7.11459e-11 Force max component initial, final = 0.0608124 6.16524e-11 Final line search alpha, max atom move = 1 6.16524e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.292 | 27.292 | 27.292 | 0.0 | 92.37 Neigh | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.56 Comm | 0.62032 | 0.62032 | 0.62032 | 0.0 | 2.10 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.08 Other | | 1.447 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282225 -338.67474 -338.67474 -9.9232896 41.98085 -24.492552 -47.258167 -338.67474 0 1282300 -338.67476 -338.67476 -0.57662421 -2.8020089 -0.17738428 1.2495205 -338.67476 0 1282400 -338.67476 -338.67476 0.44224733 0.055845369 1.4187541 -0.14785751 -338.67476 0 1282500 -338.67476 -338.67476 -0.21206601 -0.10870557 -0.58737369 0.059881213 -338.67476 0 1282600 -338.67476 -338.67476 0.09779694 0.11251238 0.076543157 0.10433528 -338.67476 0 1282700 -338.67476 -338.67476 -0.0003036295 -0.036251232 -0.017449638 0.052789981 -338.67476 0 1282800 -338.67476 -338.67476 -0.023436398 -0.0073821168 -0.034049216 -0.028877861 -338.67476 0 1282900 -338.67476 -338.67476 -0.00020905272 -0.0037963586 0.010731137 -0.007561937 -338.67476 0 1283000 -338.67476 -338.67476 -8.4528778e-05 -0.0003224028 0.00017222476 -0.00010340829 -338.67476 0 1283100 -338.67476 -338.67476 2.4373991e-07 2.4810514e-07 1.3674458e-07 3.4637e-07 -338.67476 0 1283197 -338.67476 -338.67476 6.0738979e-09 5.9144494e-08 -4.7552591e-08 6.6297905e-09 -338.67476 0 Loop time of 35.2387 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.674736388 -338.674758624 -338.674758624 Force two-norm initial, final = 0.0827136 9.46465e-11 Force max component initial, final = 0.0561455 7.02637e-11 Final line search alpha, max atom move = 1 7.02637e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.979 | 32.979 | 32.979 | 0.0 | 93.59 Neigh | 0.088883 | 0.088883 | 0.088883 | 0.0 | 0.25 Comm | 0.63361 | 0.63361 | 0.63361 | 0.0 | 1.80 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.01 Other | | 1.534 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1283197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283197 -338.69665 -338.69665 -29.46595 127.28618 -73.683118 -142.00091 -338.69665 0 1283200 -338.69668 -338.69668 25.203896 10.378734 98.225871 -32.992917 -338.69668 0 1283300 -338.6968 -338.6968 -4.555327 2.3393114 -12.859704 -3.1455879 -338.6968 0 1283400 -338.69681 -338.69681 0.13486985 -0.14917243 -0.022335287 0.57611727 -338.69681 0 1283500 -338.69681 -338.69681 -0.19411255 -0.24062826 -0.018383689 -0.3233257 -338.69681 0 1283600 -338.69681 -338.69681 0.053976883 0.11958255 0.077440505 -0.035092402 -338.69681 0 1283700 -338.69681 -338.69681 0.015247555 0.032022648 0.027767349 -0.014047331 -338.69681 0 1283741 -338.69681 -338.69681 -0.008932806 -0.0071605209 -0.0067488768 -0.01288902 -338.69681 0 Loop time of 20.3323 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.696647458 -338.696805617 -338.696805617 Force two-norm initial, final = 0.247897 2.47215e-05 Force max component initial, final = 0.168703 1.53133e-05 Final line search alpha, max atom move = 1 1.53133e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 90.21 Neigh | 0.62882 | 0.62882 | 0.62882 | 0.0 | 3.09 Comm | 0.40883 | 0.40883 | 0.40883 | 0.0 | 2.01 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.9514 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1283741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283741 -338.73171 -338.73171 -44.61129 209.44028 -120.03685 -223.2373 -338.73171 0 1283800 -338.73209 -338.73209 8.3011309 7.3596269 2.5068669 15.036899 -338.73209 0 1283900 -338.7321 -338.7321 0.32337439 2.2710389 -1.5876778 0.2867621 -338.7321 0 1284000 -338.7321 -338.7321 -0.087437123 0.03886712 -0.13777659 -0.1634019 -338.7321 0 1284100 -338.7321 -338.7321 0.053215667 0.012692487 0.11434788 0.032606635 -338.7321 0 1284200 -338.7321 -338.7321 0.05436468 0.072889607 0.071486733 0.018717699 -338.7321 0 1284300 -338.7321 -338.7321 0.02421649 0.042788812 0.039308384 -0.0094477259 -338.7321 0 1284400 -338.7321 -338.7321 0.02496508 0.048303026 0.043560168 -0.016967954 -338.7321 0 1284500 -338.7321 -338.7321 0.0041421147 0.0064613522 0.0055140496 0.00045094239 -338.7321 0 1284600 -338.7321 -338.7321 0.002054472 0.0014547286 0.0026134677 0.0020952198 -338.7321 0 1284700 -338.7321 -338.7321 0.0063004712 0.0092931366 0.0042377453 0.0053705317 -338.7321 0 1284790 -338.7321 -338.7321 0.00038995627 -0.00070931077 0.0010788673 0.00080031223 -338.7321 0 Loop time of 38.4057 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.731706322 -338.732100794 -338.732100794 Force two-norm initial, final = 0.398324 3.30587e-06 Force max component initial, final = 0.265203 1.28173e-06 Final line search alpha, max atom move = 1 1.28173e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.371 | 35.371 | 35.371 | 0.0 | 92.10 Neigh | 0.47122 | 0.47122 | 0.47122 | 0.0 | 1.23 Comm | 0.86566 | 0.86566 | 0.86566 | 0.0 | 2.25 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.01 Other | | 1.695 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284790 -338.77725 -338.77725 -55.290975 281.60007 -164.22642 -283.24658 -338.77725 0 1284800 -338.77778 -338.77778 16.08474 68.090128 54.818479 -74.654387 -338.77778 0 1284900 -338.77791 -338.77791 2.5153928 1.0314955 2.5141507 4.0005323 -338.77791 0 1285000 -338.77792 -338.77792 -0.1907694 -0.6882171 0.19704927 -0.081140387 -338.77792 0 1285100 -338.77792 -338.77792 0.59522491 1.1867757 0.40474109 0.19415795 -338.77792 0 1285200 -338.77792 -338.77792 0.0023809065 -0.04858884 0.17824789 -0.12251633 -338.77792 0 1285300 -338.77792 -338.77792 -0.0039795698 -0.018318901 -0.0072547074 0.013634899 -338.77792 0 1285400 -338.77792 -338.77792 -0.0017152647 -0.0017129165 -0.0020659296 -0.001366948 -338.77792 0 1285500 -338.77792 -338.77792 1.4833279e-08 -0.00039358859 0.00043505251 -4.1419414e-05 -338.77792 0 1285600 -338.77792 -338.77792 3.2918077e-08 1.2202461e-07 -4.9638155e-08 2.6367777e-08 -338.77792 0 1285700 -338.77792 -338.77792 2.8408612e-10 1.3625455e-09 1.7685182e-09 -2.2788054e-09 -338.77792 0 1285761 -338.77792 -338.77792 -3.7144982e-10 -2.3779235e-09 -1.3383006e-09 2.6018746e-09 -338.77792 0 Loop time of 36.2225 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.77725465 -338.777916313 -338.777916313 Force two-norm initial, final = 0.522732 5.20319e-12 Force max component initial, final = 0.336471 3.09106e-12 Final line search alpha, max atom move = 1 3.09106e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.765 | 32.765 | 32.765 | 0.0 | 90.46 Neigh | 1.2427 | 1.2427 | 1.2427 | 0.0 | 3.43 Comm | 0.69787 | 0.69787 | 0.69787 | 0.0 | 1.93 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.06 Other | | 1.493 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1285761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285761 -338.82943 -338.82943 -65.293899 335.32154 -204.98694 -326.21629 -338.82943 0 1285800 -338.83025 -338.83025 9.109714 21.912887 -3.767619 9.1838736 -338.83025 0 1285900 -338.8303 -338.8303 -1.1266932 -5.8006095 1.905784 0.51474587 -338.8303 0 1286000 -338.83031 -338.83031 -0.15699742 -0.17610754 -0.44366227 0.14877755 -338.83031 0 1286100 -338.83031 -338.83031 0.45120129 -0.31501663 0.48828777 1.1803327 -338.83031 0 1286200 -338.83031 -338.83031 -0.029580087 -0.019892656 -0.24585947 0.17701187 -338.83031 0 1286300 -338.83031 -338.83031 -0.041799602 -0.024568148 0.0043919362 -0.10522259 -338.83031 0 1286400 -338.83031 -338.83031 0.0078803148 0.024450685 0.023537756 -0.024347497 -338.83031 0 1286445 -338.83031 -338.83031 -0.040929958 -0.050555869 -0.03861312 -0.033620886 -338.83031 0 Loop time of 25.9228 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.82942543 -338.830307676 -338.830307676 Force two-norm initial, final = 0.617379 8.58179e-05 Force max component initial, final = 0.398294 6.00261e-05 Final line search alpha, max atom move = 1 6.00261e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 90.08 Neigh | 0.93073 | 0.93073 | 0.93073 | 0.0 | 3.59 Comm | 0.50375 | 0.50375 | 0.50375 | 0.0 | 1.94 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 1.135 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 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 : 1286445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286445 -338.88312 -338.88312 -64.525406 375.39942 -239.06789 -329.90775 -338.88312 0 1286500 -338.88404 -338.88404 -11.622799 -13.246862 -7.3049421 -14.316594 -338.88404 0 1286600 -338.88407 -338.88407 2.045345 3.6963056 1.8467021 0.59302737 -338.88407 0 1286700 -338.88407 -338.88407 -0.060289664 -0.56260257 0.51805425 -0.13632066 -338.88407 0 1286800 -338.88407 -338.88407 0.15064427 0.14725034 0.12020637 0.1844761 -338.88407 0 1286900 -338.88407 -338.88407 0.034636178 0.054803612 0.02118398 0.02792094 -338.88407 0 1287000 -338.88407 -338.88407 -4.5222524e-05 0.00019088554 -0.00024538598 -8.1167125e-05 -338.88407 0 1287100 -338.88407 -338.88407 -6.241233e-05 -0.00014921818 -3.8229142e-05 2.1032862e-07 -338.88407 0 1287200 -338.88407 -338.88407 2.5644608e-09 8.9534425e-08 -1.0632502e-07 2.4483978e-08 -338.88407 0 1287202 -338.88407 -338.88407 -1.527338e-07 -1.4998045e-07 -1.1891042e-07 -1.8931054e-07 -338.88407 0 Loop time of 27.9228 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.883121951 -338.884074679 -338.884074679 Force two-norm initial, final = 0.668339 3.69908e-10 Force max component initial, final = 0.445855 2.24866e-10 Final line search alpha, max atom move = 1 2.24866e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 91.72 Neigh | 0.49023 | 0.49023 | 0.49023 | 0.0 | 1.76 Comm | 0.45568 | 0.45568 | 0.45568 | 0.0 | 1.63 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0020306 | 0.0020306 | 0.0020306 | 0.0 | 0.01 Other | | 1.362 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1287202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287202 -338.93209 -338.93209 -59.225873 390.62016 -266.33355 -301.96423 -338.93209 0 1287300 -338.93293 -338.93293 -2.9664409 -2.8165303 -4.3120474 -1.7707448 -338.93293 0 1287400 -338.93293 -338.93293 -0.87017011 -2.4275433 -1.4116849 1.2287179 -338.93293 0 1287500 -338.93293 -338.93293 0.88261161 1.4874542 0.72084963 0.43953096 -338.93293 0 1287600 -338.93293 -338.93293 0.062499468 0.14905929 0.0076896738 0.03074944 -338.93293 0 1287700 -338.93293 -338.93293 0.08772028 0.0093801421 0.11234734 0.14143336 -338.93293 0 1287800 -338.93293 -338.93293 -0.005798845 0.011747196 0.007325187 -0.036468918 -338.93293 0 1287900 -338.93293 -338.93293 3.2218602e-05 0.0021302582 -0.0027309802 0.00069737773 -338.93293 0 1288000 -338.93293 -338.93293 -5.5562143e-09 -1.0535143e-07 -1.3481846e-07 2.2350124e-07 -338.93293 0 1288070 -338.93293 -338.93293 3.0578126e-09 4.2473318e-10 9.9807262e-09 -1.2320216e-09 -338.93293 0 Loop time of 31.941 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.932094213 -338.932932724 -338.932932724 Force two-norm initial, final = 0.674715 1.84445e-11 Force max component initial, final = 0.463889 1.1855e-11 Final line search alpha, max atom move = 1 1.1855e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 91.80 Neigh | 0.58334 | 0.58334 | 0.58334 | 0.0 | 1.83 Comm | 0.4726 | 0.4726 | 0.4726 | 0.0 | 1.48 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.01 Other | | 1.561 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 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 : 1288070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288070 -338.96928 -338.96928 -44.925569 379.33756 -286.15653 -227.95774 -338.96928 0 1288100 -338.96978 -338.96978 7.9253249 -8.5489801 -13.060535 45.38549 -338.96978 0 1288200 -338.96983 -338.96983 -4.4273575 -15.317251 -4.19197 6.2271486 -338.96983 0 1288300 -338.96984 -338.96984 -0.45527551 -1.7718537 -0.55303587 0.95906301 -338.96984 0 1288400 -338.96984 -338.96984 -0.095905143 0.04310213 0.28916359 -0.61998115 -338.96984 0 1288500 -338.96984 -338.96984 0.29491119 0.35515735 0.084826643 0.44474957 -338.96984 0 1288600 -338.96984 -338.96984 0.079619281 0.12669461 0.18247513 -0.070311895 -338.96984 0 1288700 -338.96984 -338.96984 0.00039514685 -0.0041517966 0.0026596861 0.002677551 -338.96984 0 1288800 -338.96984 -338.96984 5.4807514e-05 0.00020181391 -0.00014231332 0.00010492195 -338.96984 0 1288900 -338.96984 -338.96984 6.7103845e-07 6.9851505e-07 5.8547574e-07 7.2912456e-07 -338.96984 0 1288997 -338.96984 -338.96984 -2.0609582e-09 9.4536368e-09 -5.7692153e-09 -9.8672961e-09 -338.96984 0 Loop time of 35.3175 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.969283712 -338.969837666 -338.969837666 Force two-norm initial, final = 0.631111 1.83059e-11 Force max component initial, final = 0.450451 1.17179e-11 Final line search alpha, max atom move = 1 1.17179e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.602 | 31.602 | 31.602 | 0.0 | 89.48 Neigh | 1.5909 | 1.5909 | 1.5909 | 0.0 | 4.50 Comm | 0.7194 | 0.7194 | 0.7194 | 0.0 | 2.04 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.07 Other | | 1.381 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288997 -338.98753 -338.98753 -23.491599 338.71271 -294.5226 -114.66491 -338.98753 0 1289000 -338.98766 -338.98766 10.903014 12.391632 58.129409 -37.812 -338.98766 0 1289100 -338.98777 -338.98777 -0.77642721 -1.238944 1.4966435 -2.5869812 -338.98777 0 1289200 -338.98777 -338.98777 -0.87036486 -1.9643297 -0.6496008 0.0028358855 -338.98777 0 1289300 -338.98777 -338.98777 -0.019742005 0.48738436 -0.024723054 -0.52188732 -338.98777 0 1289400 -338.98777 -338.98777 -0.27131057 0.070965107 -0.25582895 -0.62906786 -338.98777 0 1289500 -338.98777 -338.98777 -0.012765156 0.40183769 -0.05193136 -0.38820179 -338.98777 0 1289599 -338.98777 -338.98777 -0.019862525 -0.014304276 -0.02124161 -0.024041687 -338.98777 0 Loop time of 22.0681 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.987531821 -338.987768093 -338.987768093 Force two-norm initial, final = 0.551698 4.20111e-05 Force max component initial, final = 0.402179 2.85477e-05 Final line search alpha, max atom move = 1 2.85477e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.39 | 20.39 | 20.39 | 0.0 | 92.40 Neigh | 0.22903 | 0.22903 | 0.22903 | 0.0 | 1.04 Comm | 0.35381 | 0.35381 | 0.35381 | 0.0 | 1.60 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.01 Other | | 1.093 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1289599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289599 -338.98066 -338.98066 9.539918 276.17146 -288.87126 41.319554 -338.98066 0 1289600 -338.98076 -338.98076 -11.819874 4.0441059 -16.713319 -22.790409 -338.98076 0 1289700 -338.98079 -338.98079 -1.0608439 0.30107491 1.1798722 -4.6634789 -338.98079 0 1289800 -338.98079 -338.98079 -1.6186212 -2.3128764 -2.5372893 -0.0056977919 -338.98079 0 1289900 -338.98079 -338.98079 0.62632639 1.650466 0.10800956 0.12050363 -338.98079 0 1290000 -338.98079 -338.98079 -0.031425584 -0.076240513 -0.046375195 0.028338955 -338.98079 0 1290100 -338.98079 -338.98079 0.090531377 0.095246864 0.094965797 0.081381471 -338.98079 0 1290200 -338.98079 -338.98079 -0.00015893934 -2.4795279e-05 -0.00048540639 3.3383649e-05 -338.98079 0 1290300 -338.98079 -338.98079 -2.1331347e-05 0.00012428399 0.00012083634 -0.00030911437 -338.98079 0 1290400 -338.98079 -338.98079 1.5909392e-08 -2.4126647e-08 2.0369449e-08 5.1485375e-08 -338.98079 0 1290500 -338.98079 -338.98079 5.8814797e-08 1.3540193e-08 4.1565925e-08 1.2133827e-07 -338.98079 0 1290536 -338.98079 -338.98079 7.8124038e-09 1.9118614e-08 4.2001681e-09 1.1842897e-10 -338.98079 0 Loop time of 34.0743 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.980662013 -338.980787792 -338.980787792 Force two-norm initial, final = 0.477586 2.86985e-11 Force max component initial, final = 0.342988 2.26943e-11 Final line search alpha, max atom move = 1 2.26943e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.707 | 31.707 | 31.707 | 0.0 | 93.05 Neigh | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.50 Comm | 0.73591 | 0.73591 | 0.73591 | 0.0 | 2.16 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.022897 | 0.022897 | 0.022897 | 0.0 | 0.07 Other | | 1.439 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1290536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290536 -338.94474 -338.94474 44.69194 184.61528 -271.79786 221.2584 -338.94474 0 1290600 -338.94519 -338.94519 0.71883072 1.4084411 0.016459249 0.73159177 -338.94519 0 1290700 -338.9452 -338.9452 -0.4029493 0.056575084 -0.45040987 -0.81501311 -338.9452 0 1290800 -338.9452 -338.9452 -0.16996705 -0.66175595 0.16454471 -0.012689898 -338.9452 0 1290900 -338.9452 -338.9452 -0.003320771 0.0049904671 -0.00047590573 -0.014476874 -338.9452 0 1291000 -338.9452 -338.9452 0.00016742403 4.9293704e-05 0.00023676818 0.00021621019 -338.9452 0 1291100 -338.9452 -338.9452 2.7942344e-06 1.5557515e-07 5.8118902e-06 2.4152378e-06 -338.9452 0 1291134 -338.9452 -338.9452 -2.1984121e-08 1.2424042e-07 -1.249326e-07 -6.5260187e-08 -338.9452 0 Loop time of 22.0187 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.944736474 -338.945201855 -338.945201855 Force two-norm initial, final = 0.477307 2.98597e-10 Force max component initial, final = 0.32272 1.48387e-10 Final line search alpha, max atom move = 1 1.48387e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.43 | 20.43 | 20.43 | 0.0 | 92.78 Neigh | 0.29634 | 0.29634 | 0.29634 | 0.0 | 1.35 Comm | 0.34207 | 0.34207 | 0.34207 | 0.0 | 1.55 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.9484 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1291134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291134 -338.87919 -338.87919 81.24144 80.726275 -245.21937 408.21742 -338.87919 0 1291200 -338.88048 -338.88048 1.7397706 1.7495355 -22.628892 26.098668 -338.88048 0 1291300 -338.88051 -338.88051 -0.33118906 0.82264181 -0.78859624 -1.0276128 -338.88051 0 1291400 -338.88051 -338.88051 -1.3878544 -2.1458232 -0.95187426 -1.0658658 -338.88051 0 1291500 -338.88051 -338.88051 0.46912131 0.42357997 0.34088196 0.642902 -338.88051 0 1291600 -338.88051 -338.88051 -0.19438604 -0.39174322 -0.34188709 0.15047217 -338.88051 0 1291700 -338.88051 -338.88051 0.10700128 0.064533141 0.31865633 -0.062185621 -338.88051 0 1291800 -338.88051 -338.88051 -0.067732859 -0.18718854 -0.074742248 0.058732208 -338.88051 0 1291900 -338.88051 -338.88051 0.0039702116 0.0072952985 -0.0013264871 0.0059418233 -338.88051 0 1292000 -338.88051 -338.88051 0.00029760645 -0.0089970221 0.010972138 -0.0010822968 -338.88051 0 1292100 -338.88051 -338.88051 0.00033864978 0.00056940088 0.00011443579 0.00033211266 -338.88051 0 1292200 -338.88051 -338.88051 7.482914e-09 -5.046551e-06 -8.7284792e-07 5.9418477e-06 -338.88051 0 1292300 -338.88051 -338.88051 1.6462764e-09 4.4560089e-09 -7.8281411e-09 8.3109613e-09 -338.88051 0 1292400 -338.88051 -338.88051 7.4689668e-10 -1.8208012e-08 1.1002161e-08 9.4465412e-09 -338.88051 0 1292426 -338.88051 -338.88051 1.1423294e-08 1.2934738e-08 1.3353088e-08 7.9820575e-09 -338.88051 0 Loop time of 47.2917 on 1 procs for 1292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879192736 -338.88051138 -338.88051138 Force two-norm initial, final = 0.5921 2.4262e-11 Force max component initial, final = 0.48472 1.58605e-11 Final line search alpha, max atom move = 1 1.58605e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.815 | 43.815 | 43.815 | 0.0 | 92.65 Neigh | 0.57041 | 0.57041 | 0.57041 | 0.0 | 1.21 Comm | 0.77041 | 0.77041 | 0.77041 | 0.0 | 1.63 Output | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.00 Modify | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.01 Other | | 2.132 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1292426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292426 -338.78692 -338.78692 114.38455 -29.760324 -212.87762 585.7916 -338.78692 0 1292500 -338.78943 -338.78943 -3.0228585 -15.181838 2.9601882 3.1530739 -338.78943 0 1292600 -338.78948 -338.78948 1.0751613 4.2881059 3.3859149 -4.4485368 -338.78948 0 1292700 -338.78948 -338.78948 -0.34971757 -1.0498646 0.22742849 -0.22671656 -338.78948 0 1292800 -338.78949 -338.78949 -0.93774836 -0.82943801 -0.73619778 -1.2476093 -338.78949 0 1292900 -338.78949 -338.78949 -0.074143161 -0.11565093 -0.092052749 -0.014725806 -338.78949 0 1293000 -338.78949 -338.78949 0.014443908 0.019967329 0.0091326037 0.014231793 -338.78949 0 1293100 -338.78949 -338.78949 -0.0028698556 -0.0040501185 -0.0021063717 -0.0024530765 -338.78949 0 1293200 -338.78949 -338.78949 7.1867325e-05 1.577164e-05 1.9856857e-05 0.00017997348 -338.78949 0 1293300 -338.78949 -338.78949 -1.9640064e-09 -2.5088039e-09 -5.4224506e-10 -2.8409703e-09 -338.78949 0 1293400 -338.78949 -338.78949 1.5130245e-08 3.4836915e-08 7.7512464e-10 9.7786953e-09 -338.78949 0 1293418 -338.78949 -338.78949 2.7083787e-09 -4.9806488e-09 8.2546371e-09 4.8511477e-09 -338.78949 0 Loop time of 36.6081 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.786920184 -338.789485076 -338.789485076 Force two-norm initial, final = 0.769868 1.77658e-11 Force max component initial, final = 0.695652 9.80567e-12 Final line search alpha, max atom move = 1 9.80567e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.545 | 33.545 | 33.545 | 0.0 | 91.63 Neigh | 0.81805 | 0.81805 | 0.81805 | 0.0 | 2.23 Comm | 0.61824 | 0.61824 | 0.61824 | 0.0 | 1.69 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.00 Modify | 0.0025766 | 0.0025766 | 0.0025766 | 0.0 | 0.01 Other | | 1.624 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293418 -338.6737 -338.6737 144.3287 -128.34032 -176.03139 737.3578 -338.6737 0 1293500 -338.67757 -338.67757 38.650215 43.846795 6.3477723 65.756077 -338.67757 0 1293600 -338.67759 -338.67759 -2.0775881 -0.94574436 -1.2904148 -3.9966052 -338.67759 0 1293700 -338.67759 -338.67759 -0.44321476 -1.4905873 0.47828152 -0.31733849 -338.67759 0 1293800 -338.67759 -338.67759 0.67445202 0.64316681 1.0423103 0.33787894 -338.67759 0 1293900 -338.67759 -338.67759 0.072653058 0.02948411 0.089940785 0.098534278 -338.67759 0 1294000 -338.67759 -338.67759 0.014472486 -0.0023678944 0.0035951892 0.042190164 -338.67759 0 1294100 -338.67759 -338.67759 0.0068228983 0.0041261241 0.013702704 0.0026398665 -338.67759 0 1294200 -338.67759 -338.67759 -2.44294e-07 7.3396155e-07 4.6510051e-08 -1.5133536e-06 -338.67759 0 1294300 -338.67759 -338.67759 1.1348094e-09 3.9144667e-08 -1.5897945e-08 -1.9842294e-08 -338.67759 0 1294318 -338.67759 -338.67759 2.1894711e-08 -2.9427231e-09 5.1435489e-09 6.3483308e-08 -338.67759 0 Loop time of 33.3781 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.673698609 -338.677592346 -338.677592346 Force two-norm initial, final = 0.949355 7.81432e-11 Force max component initial, final = 0.875785 7.53838e-11 Final line search alpha, max atom move = 1 7.53838e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.598 | 30.598 | 30.598 | 0.0 | 91.67 Neigh | 0.75932 | 0.75932 | 0.75932 | 0.0 | 2.27 Comm | 0.67426 | 0.67426 | 0.67426 | 0.0 | 2.02 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.01 Other | | 1.343 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1294318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294318 -338.54693 -338.54693 162.24653 -212.41357 -142.27611 841.42928 -338.54693 0 1294400 -338.55178 -338.55178 -10.609487 -26.745304 4.5163126 -9.5994685 -338.55178 0 1294500 -338.55185 -338.55185 -0.96188432 -1.4927452 -1.0561158 -0.33679194 -338.55185 0 1294600 -338.55185 -338.55185 -0.93604008 -1.0461661 -0.36377536 -1.3981788 -338.55185 0 1294700 -338.55185 -338.55185 0.17037796 -0.048003651 0.076615742 0.4825218 -338.55185 0 1294800 -338.55185 -338.55185 0.022220778 0.052630392 0.010164069 0.0038678719 -338.55185 0 1294900 -338.55185 -338.55185 0.00041534417 -0.00067843167 0.004696209 -0.0027717448 -338.55185 0 1295000 -338.55185 -338.55185 -0.00078018032 0.00017219308 -0.0011342734 -0.0013784607 -338.55185 0 1295088 -338.55185 -338.55185 1.2207213e-05 7.6571171e-06 1.7012791e-05 1.1951732e-05 -338.55185 0 Loop time of 28.9249 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.546929084 -338.551849192 -338.551849192 Force two-norm initial, final = 1.08537 2.72147e-08 Force max component initial, final = 0.999603 2.02162e-08 Final line search alpha, max atom move = 1 2.02162e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.001 | 26.001 | 26.001 | 0.0 | 89.89 Neigh | 0.94796 | 0.94796 | 0.94796 | 0.0 | 3.28 Comm | 0.58602 | 0.58602 | 0.58602 | 0.0 | 2.03 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 0.01 Other | | 1.387 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1295088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295088 -338.4142 -338.4142 174.11385 -271.06291 -109.29341 902.69786 -338.4142 0 1295100 -338.41849 -338.41849 21.015095 -57.425451 168.41935 -47.948608 -338.41849 0 1295200 -338.41964 -338.41964 -4.1751575 -9.0173456 -0.86359256 -2.6445344 -338.41964 0 1295300 -338.41965 -338.41965 -1.786951 -1.0924179 -0.97361771 -3.2948174 -338.41965 0 1295400 -338.41965 -338.41965 -0.12052055 -0.017958348 -0.26159302 -0.082010294 -338.41965 0 1295500 -338.41965 -338.41965 0.17908621 0.0020209683 0.26763462 0.26760304 -338.41965 0 1295600 -338.41965 -338.41965 -0.093083388 -0.20583566 -0.053520005 -0.0198945 -338.41965 0 1295700 -338.41965 -338.41965 0.0093654941 0.086450027 -0.048698051 -0.0096554939 -338.41965 0 1295800 -338.41965 -338.41965 -0.00069463773 -0.00079318807 -0.00013291594 -0.0011578092 -338.41965 0 1295900 -338.41965 -338.41965 0.00010545234 -0.00023696449 0.00056333242 -1.0010908e-05 -338.41965 0 1296000 -338.41965 -338.41965 4.1331186e-05 -0.00022548725 3.8206773e-05 0.00031127403 -338.41965 0 1296100 -338.41965 -338.41965 0.00026299185 0.00053424098 -0.00076739974 0.0010221343 -338.41965 0 1296200 -338.41965 -338.41965 4.5749396e-05 3.9878927e-05 2.5591248e-05 7.1778015e-05 -338.41965 0 1296288 -338.41965 -338.41965 -1.0151561e-08 -2.7432007e-09 -1.1800489e-08 -1.5910994e-08 -338.41965 0 Loop time of 44.2189 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.414203473 -338.419653825 -338.419653825 Force two-norm initial, final = 1.16979 2.85919e-11 Force max component initial, final = 1.07265 1.89022e-11 Final line search alpha, max atom move = 1 1.89022e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.603 | 40.603 | 40.603 | 0.0 | 91.82 Neigh | 0.83101 | 0.83101 | 0.83101 | 0.0 | 1.88 Comm | 0.60093 | 0.60093 | 0.60093 | 0.0 | 1.36 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.00 Modify | 0.0030491 | 0.0030491 | 0.0030491 | 0.0 | 0.01 Other | | 2.18 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 1296288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296288 -338.28247 -338.28247 175.23596 -305.94022 -83.142245 914.79033 -338.28247 0 1296300 -338.28676 -338.28676 15.621933 -46.690234 166.26991 -72.713872 -338.28676 0 1296400 -338.28788 -338.28788 -3.3336609 -1.0427201 -4.8989764 -4.0592861 -338.28788 0 1296500 -338.28789 -338.28789 -0.7507487 -2.5369246 0.86750258 -0.58282406 -338.28789 0 1296600 -338.28789 -338.28789 0.83025294 1.5714607 -0.19161626 1.1109144 -338.28789 0 1296700 -338.28789 -338.28789 -0.26421785 -0.4070548 -0.25284143 -0.13275732 -338.28789 0 1296800 -338.28789 -338.28789 -0.12954138 -0.09978225 -0.072917299 -0.21592458 -338.28789 0 1296900 -338.28789 -338.28789 0.013018553 0.05136655 0.0072237038 -0.019534595 -338.28789 0 1297000 -338.28789 -338.28789 -0.0039563139 -0.02752605 0.023682115 -0.0080250067 -338.28789 0 1297100 -338.28789 -338.28789 -0.00051819052 -0.00037037479 -0.00033664345 -0.00084755331 -338.28789 0 1297200 -338.28789 -338.28789 0.0004242985 0.00024105257 0.00041673008 0.00061511286 -338.28789 0 1297300 -338.28789 -338.28789 -7.5279245e-05 -7.1409308e-05 -5.3003862e-05 -0.00010142457 -338.28789 0 1297400 -338.28789 -338.28789 8.6135898e-09 -2.8638325e-08 1.585849e-08 3.8620604e-08 -338.28789 0 1297495 -338.28789 -338.28789 -3.3028332e-09 -4.9963575e-09 -3.3456407e-09 -1.5665013e-09 -338.28789 0 Loop time of 47.8621 on 1 procs for 1207 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 = -338.282465767 -338.287891602 -338.287891602 Force two-norm initial, final = 1.19243 1.0522e-11 Force max component initial, final = 1.08731 5.94186e-12 Final line search alpha, max atom move = 1 5.94186e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.883 | 43.883 | 43.883 | 0.0 | 91.69 Neigh | 0.87398 | 0.87398 | 0.87398 | 0.0 | 1.83 Comm | 0.97404 | 0.97404 | 0.97404 | 0.0 | 2.04 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.00 Modify | 0.0032353 | 0.0032353 | 0.0032353 | 0.0 | 0.01 Other | | 2.128 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297495 -338.15756 -338.15756 168.62006 -316.85424 -60.915056 883.62947 -338.15756 0 1297500 -338.16084 -338.16084 -64.671127 4.4091242 -135.48196 -62.940546 -338.16084 0 1297600 -338.16245 -338.16245 8.4488587 3.3162501 2.9817647 19.048561 -338.16245 0 1297700 -338.16248 -338.16248 0.30898925 1.7942196 -0.86361774 -0.0036341254 -338.16248 0 1297800 -338.16248 -338.16248 -0.54971712 -1.1587974 0.3550703 -0.84542426 -338.16248 0 1297900 -338.16248 -338.16248 -0.015230105 -0.058529265 0.058093898 -0.045254949 -338.16248 0 1298000 -338.16248 -338.16248 -0.0066461214 0.022589475 -0.0084141169 -0.034113722 -338.16248 0 1298100 -338.16248 -338.16248 -8.6027592e-06 0.00010335434 9.03149e-05 -0.00021947752 -338.16248 0 1298200 -338.16248 -338.16248 1.689694e-07 -1.5030083e-05 1.5850155e-05 -3.1316376e-07 -338.16248 0 1298291 -338.16248 -338.16248 -2.2201782e-09 -7.4196921e-09 2.5406053e-09 -1.7814477e-09 -338.16248 0 Loop time of 29.8524 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.15755873 -338.16247867 -338.16247867 Force two-norm initial, final = 1.15758 3.4895e-11 Force max component initial, final = 1.05057 8.82611e-12 Final line search alpha, max atom move = 1 8.82611e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.035 | 27.035 | 27.035 | 0.0 | 90.56 Neigh | 1.0368 | 1.0368 | 1.0368 | 0.0 | 3.47 Comm | 0.57613 | 0.57613 | 0.57613 | 0.0 | 1.93 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.01 Other | | 1.202 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1298291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298291 -338.19875 -338.19875 -45.288481 8.4744585 102.50598 -246.84588 -338.19875 0 1298300 -338.19903 -338.19903 -35.43819 -67.277812 -8.0237951 -31.012963 -338.19903 0 1298400 -338.19914 -338.19914 -6.9019495 -9.3553292 -3.5264101 -7.8241092 -338.19914 0 1298500 -338.19915 -338.19915 0.02982508 -0.24111609 1.9961413 -1.66555 -338.19915 0 1298600 -338.19915 -338.19915 -0.32830486 -0.3217696 0.68760379 -1.3507487 -338.19915 0 1298700 -338.19915 -338.19915 0.031825258 -0.050348845 0.01914353 0.12668109 -338.19915 0 1298800 -338.19915 -338.19915 0.034776324 0.090670322 0.17582811 -0.16216946 -338.19915 0 1298900 -338.19915 -338.19915 0.0051649599 0.011156444 0.0093854386 -0.0050470031 -338.19915 0 1299000 -338.19915 -338.19915 0.00018052921 0.0016388242 -0.013993872 0.012896635 -338.19915 0 1299100 -338.19915 -338.19915 -2.3989802e-06 -3.8251133e-06 -8.6996735e-07 -2.50186e-06 -338.19915 0 1299180 -338.19915 -338.19915 -7.6398245e-09 -4.7390791e-08 7.8803047e-08 -5.4331729e-08 -338.19915 0 Loop time of 33.9237 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.198749836 -338.199153721 -338.199153721 Force two-norm initial, final = 0.328743 1.39881e-10 Force max component initial, final = 0.293562 9.37029e-11 Final line search alpha, max atom move = 1 9.37029e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.993 | 29.993 | 29.993 | 0.0 | 88.41 Neigh | 1.6554 | 1.6554 | 1.6554 | 0.0 | 4.88 Comm | 0.70803 | 0.70803 | 0.70803 | 0.0 | 2.09 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 0.01 Other | | 1.565 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299180 -338.08323 -338.08323 149.45141 -312.89589 -31.03947 792.28958 -338.08323 0 1299200 -338.08676 -338.08676 2.7794422 -8.9638102 6.6833751 10.618762 -338.08676 0 1299300 -338.08715 -338.08715 1.9896317 1.9045076 4.2190333 -0.15464595 -338.08715 0 1299400 -338.08715 -338.08715 -2.0690154 -2.2940629 -3.3943954 -0.51858783 -338.08715 0 1299500 -338.08715 -338.08715 0.52221438 -0.42141904 0.14293784 1.8451243 -338.08715 0 1299600 -338.08715 -338.08715 -0.067957932 0.34973049 -0.52657276 -0.027031532 -338.08715 0 1299700 -338.08715 -338.08715 -0.34396332 0.045300642 -0.33755203 -0.73963857 -338.08715 0 1299800 -338.08715 -338.08715 0.0048940653 -0.0062930542 0.033172728 -0.012197478 -338.08715 0 1299900 -338.08715 -338.08715 1.1341789e-05 0.00087325149 1.6849857e-05 -0.00085607598 -338.08715 0 1300000 -338.08715 -338.08715 4.5839563e-06 -9.6048104e-05 0.00019330281 -8.3502833e-05 -338.08715 0 1300100 -338.08715 -338.08715 -7.8882202e-08 1.8972052e-07 -6.8473279e-08 -3.5789385e-07 -338.08715 0 1300179 -338.08715 -338.08715 -1.9635355e-08 1.7194541e-08 -8.6125079e-08 1.0024472e-08 -338.08715 0 Loop time of 36.8691 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.083230752 -338.087153533 -338.087153533 Force two-norm initial, final = 1.04809 1.05542e-10 Force max component initial, final = 0.942156 1.02434e-10 Final line search alpha, max atom move = 1 1.02434e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.029 | 34.029 | 34.029 | 0.0 | 92.30 Neigh | 0.53099 | 0.53099 | 0.53099 | 0.0 | 1.44 Comm | 0.7072 | 0.7072 | 0.7072 | 0.0 | 1.92 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 0.01 Other | | 1.599 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1300179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300179 -337.98616 -337.98616 131.1148 -284.65791 -20.898475 698.90078 -337.98616 0 1300200 -337.98887 -337.98887 6.0638639 -17.603636 45.678392 -9.8831641 -337.98887 0 1300300 -337.98916 -337.98916 1.5594581 2.8997552 -2.1764196 3.9550386 -337.98916 0 1300400 -337.98917 -337.98917 0.56324134 -1.374812 1.8456853 1.2188507 -337.98917 0 1300500 -337.98917 -337.98917 -0.12843177 -0.48126197 0.30366699 -0.20770033 -337.98917 0 1300600 -337.98917 -337.98917 -0.043292455 -0.0052765579 -0.024480229 -0.10012058 -337.98917 0 1300700 -337.98917 -337.98917 -0.0074177713 -0.0092324627 -0.0045622552 -0.008458596 -337.98917 0 1300800 -337.98917 -337.98917 0.0034614998 -0.015139373 -0.0054406197 0.030964492 -337.98917 0 1300900 -337.98917 -337.98917 3.9713493e-05 -5.5356234e-05 0.00034801903 -0.00017352232 -337.98917 0 1301000 -337.98917 -337.98917 6.4258463e-09 -3.1584701e-07 1.8062621e-06 -1.4711375e-06 -337.98917 0 1301100 -337.98917 -337.98917 5.4236463e-08 5.8440023e-08 6.4335036e-08 3.9934332e-08 -337.98917 0 1301200 -337.98917 -337.98917 -9.8474309e-10 4.6653363e-09 -6.5578064e-09 -1.0617592e-09 -337.98917 0 1301285 -337.98917 -337.98917 6.3573552e-09 -6.9471268e-09 1.0093813e-08 1.592538e-08 -337.98917 0 Loop time of 40.7977 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.986164098 -337.989166118 -337.989166118 Force two-norm initial, final = 0.927759 2.42651e-11 Force max component initial, final = 0.83131 1.89401e-11 Final line search alpha, max atom move = 1 1.89401e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.412 | 37.412 | 37.412 | 0.0 | 91.70 Neigh | 0.74197 | 0.74197 | 0.74197 | 0.0 | 1.82 Comm | 0.90349 | 0.90349 | 0.90349 | 0.0 | 2.21 Output | 0.017017 | 0.017017 | 0.017017 | 0.0 | 0.04 Modify | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 0.01 Other | | 1.721 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1301285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301285 -337.90594 -337.90594 108.33593 -242.77933 -12.495184 580.2823 -337.90594 0 1301300 -337.90766 -337.90766 10.046525 -23.637091 49.696523 4.0801424 -337.90766 0 1301400 -337.90799 -337.90799 -4.6933286 -7.133582 -6.0740713 -0.87233267 -337.90799 0 1301500 -337.90799 -337.90799 -0.42840726 -1.1808684 0.42620739 -0.53056074 -337.90799 0 1301600 -337.90799 -337.90799 1.1983552 -0.40377561 2.0916891 1.9071522 -337.90799 0 1301700 -337.90799 -337.90799 0.27137984 -0.041260516 0.15809953 0.69730052 -337.90799 0 1301800 -337.90799 -337.90799 -0.077559751 -0.24262362 0.01409985 -0.0041554837 -337.90799 0 1301900 -337.90799 -337.90799 0.060957108 0.083740254 0.088475554 0.010655518 -337.90799 0 1302000 -337.90799 -337.90799 -0.05039568 -0.041826966 -0.038378576 -0.070981497 -337.90799 0 1302100 -337.90799 -337.90799 5.8520572e-05 -4.3649575e-05 0.0010129611 -0.00079374983 -337.90799 0 1302200 -337.90799 -337.90799 0.00026762617 0.0004596215 -1.0737639e-05 0.00035399465 -337.90799 0 1302300 -337.90799 -337.90799 1.0433225e-05 1.9989887e-05 1.2415826e-05 -1.1060362e-06 -337.90799 0 1302400 -337.90799 -337.90799 3.6503084e-07 1.7257182e-06 2.0442277e-06 -2.6748534e-06 -337.90799 0 1302500 -337.90799 -337.90799 2.7579196e-08 -9.8354245e-09 1.4790893e-07 -5.5335922e-08 -337.90799 0 1302508 -337.90799 -337.90799 1.9474384e-08 2.7154948e-08 7.9575513e-08 -4.8307307e-08 -337.90799 0 Loop time of 45.2509 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.905935996 -337.907991389 -337.907991389 Force two-norm initial, final = 0.772997 1.16706e-10 Force max component initial, final = 0.690375 9.46846e-11 Final line search alpha, max atom move = 1 9.46846e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.668 | 41.668 | 41.668 | 0.0 | 92.08 Neigh | 0.76098 | 0.76098 | 0.76098 | 0.0 | 1.68 Comm | 0.63369 | 0.63369 | 0.63369 | 0.0 | 1.40 Output | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.00 Modify | 0.019583 | 0.019583 | 0.019583 | 0.0 | 0.04 Other | | 2.168 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302508 -337.84441 -337.84441 81.874502 -192.04102 -8.1736314 445.83816 -337.84441 0 1302600 -337.8456 -337.8456 2.8031075 -9.1211874 6.898084 10.632426 -337.8456 0 1302700 -337.84562 -337.84562 -0.45886319 -1.5517951 -2.1183622 2.2935677 -337.84562 0 1302800 -337.84562 -337.84562 0.005267093 1.3093504 -0.96751967 -0.32602948 -337.84562 0 1302900 -337.84562 -337.84562 -0.26766887 0.021366338 -0.23445656 -0.58991638 -337.84562 0 1303000 -337.84562 -337.84562 -0.041724581 -0.095087946 0.046311405 -0.0763972 -337.84562 0 1303100 -337.84562 -337.84562 0.028286509 0.040424233 0.041715292 0.0027200016 -337.84562 0 1303102 -337.84562 -337.84562 0.00046739661 -0.0029060432 0.0010681591 0.0032400739 -337.84562 0 Loop time of 22.8699 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.844406911 -337.845619692 -337.845619692 Force two-norm initial, final = 0.596398 8.28934e-06 Force max component initial, final = 0.530524 3.85523e-06 Final line search alpha, max atom move = 1 3.85523e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.244 | 20.244 | 20.244 | 0.0 | 88.52 Neigh | 1.0894 | 1.0894 | 1.0894 | 0.0 | 4.76 Comm | 0.57747 | 0.57747 | 0.57747 | 0.0 | 2.53 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.9572 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 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 : 1303102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303102 -337.80285 -337.80285 56.183064 -130.1567 -3.5627297 302.26862 -337.80285 0 1303200 -337.8034 -337.8034 -5.667023 -2.5161402 -2.427136 -12.057793 -337.8034 0 1303300 -337.80341 -337.80341 0.5969878 -0.68600657 2.9379477 -0.46097775 -337.80341 0 1303400 -337.80341 -337.80341 -0.7080213 -1.3100553 -1.1655383 0.35152967 -337.80341 0 1303500 -337.80341 -337.80341 -0.049671552 -0.016381537 -0.141343 0.0087098853 -337.80341 0 1303600 -337.80341 -337.80341 0.093524188 0.025523374 -0.0026432106 0.2576924 -337.80341 0 1303700 -337.80341 -337.80341 0.0012124817 -0.0015655418 0.0028295233 0.0023734637 -337.80341 0 1303800 -337.80341 -337.80341 -0.00027915457 -0.00058941091 -0.0001753079 -7.2744911e-05 -337.80341 0 1303900 -337.80341 -337.80341 -6.6266649e-07 9.1219157e-06 -8.2982299e-06 -2.8116853e-06 -337.80341 0 1303967 -337.80341 -337.80341 -5.1013883e-08 -3.4210666e-08 -9.5612637e-08 -2.3218346e-08 -337.80341 0 Loop time of 32.035 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.80284836 -337.803408789 -337.803408789 Force two-norm initial, final = 0.404355 1.30371e-10 Force max component initial, final = 0.359737 1.13798e-10 Final line search alpha, max atom move = 1 1.13798e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.538 | 29.538 | 29.538 | 0.0 | 92.20 Neigh | 0.60858 | 0.60858 | 0.60858 | 0.0 | 1.90 Comm | 0.58233 | 0.58233 | 0.58233 | 0.0 | 1.82 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 0.01 Other | | 1.304 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303967 -337.78202 -337.78202 27.180443 -67.111107 -1.797677 150.45011 -337.78202 0 1304000 -337.78216 -337.78216 0.13377179 -1.6276973 -0.99285726 3.0218699 -337.78216 0 1304100 -337.78217 -337.78217 0.44603617 -0.2373513 -0.0053983977 1.5808582 -337.78217 0 1304200 -337.78217 -337.78217 0.81292271 1.920679 0.32517851 0.19291061 -337.78217 0 1304300 -337.78217 -337.78217 -0.12056229 -0.34196978 -0.16509822 0.14538113 -337.78217 0 1304400 -337.78217 -337.78217 -0.097985138 0.0076416153 -0.072146607 -0.22945042 -337.78217 0 1304500 -337.78217 -337.78217 0.013038013 0.074710827 -0.0074796029 -0.028117184 -337.78217 0 1304554 -337.78217 -337.78217 0.00064832756 0.0061304727 -0.0028291655 -0.0013563245 -337.78217 0 Loop time of 21.6374 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.782024523 -337.782173166 -337.782173166 Force two-norm initial, final = 0.202781 1.0894e-05 Force max component initial, final = 0.179072 7.29744e-06 Final line search alpha, max atom move = 1 7.29744e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 92.21 Neigh | 0.28588 | 0.28588 | 0.28588 | 0.0 | 1.32 Comm | 0.38117 | 0.38117 | 0.38117 | 0.0 | 1.76 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 1.016 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76370 ave 76370 max 76370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76370 Ave neighs/atom = 658.362 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 : 1304554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304554 -337.7823 -337.7823 -0.92983173 -1.0187748 -0.17388501 -1.5968354 -337.7823 0 1304600 -337.78231 -337.78231 1.1824982 2.7696287 2.933374 -2.1555083 -337.78231 0 1304700 -337.78231 -337.78231 -0.59581749 -0.48191361 -0.33681344 -0.96872541 -337.78231 0 1304800 -337.78231 -337.78231 -0.078641736 -0.39632198 -0.18844986 0.34884663 -337.78231 0 1304900 -337.78231 -337.78231 0.049181365 0.31642408 0.086749018 -0.25562901 -337.78231 0 1305000 -337.78231 -337.78231 -0.04996504 -0.0052085221 -0.18402871 0.039342118 -337.78231 0 1305100 -337.78231 -337.78231 0.018598008 0.033892731 0.01754022 0.0043610728 -337.78231 0 1305200 -337.78231 -337.78231 -0.027399892 -0.033706496 -0.017464214 -0.031028965 -337.78231 0 1305300 -337.78231 -337.78231 -0.0057092082 -0.004174149 -0.0020401661 -0.010913309 -337.78231 0 1305400 -337.78231 -337.78231 0.0017618058 0.0013454763 0.0024854717 0.0014544695 -337.78231 0 1305418 -337.78231 -337.78231 -0.0023636816 -0.0030022745 0.0001268823 -0.0042156527 -337.78231 0 Loop time of 31.5342 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.78229665 -337.782307606 -337.782307606 Force two-norm initial, final = 0.0141779 6.22131e-06 Force max component initial, final = 0.00507506 5.01791e-06 Final line search alpha, max atom move = 1 5.01791e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.51 | 29.51 | 29.51 | 0.0 | 93.58 Neigh | 0.089306 | 0.089306 | 0.089306 | 0.0 | 0.28 Comm | 0.56795 | 0.56795 | 0.56795 | 0.0 | 1.80 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.002275 | 0.002275 | 0.002275 | 0.0 | 0.01 Other | | 1.365 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 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 : 1305418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305418 -337.80367 -337.80367 -29.80089 62.329924 1.3903164 -153.12291 -337.80367 0 1305500 -337.80382 -337.80382 -6.4868755 -4.6904427 -4.2621501 -10.508034 -337.80382 0 1305600 -337.80382 -337.80382 -1.467343 -2.4013698 -0.49639668 -1.5042626 -337.80382 0 1305700 -337.80382 -337.80382 0.19935886 -0.048709673 0.42406166 0.22272459 -337.80382 0 1305800 -337.80382 -337.80382 -0.086325182 -0.056395611 -0.14383482 -0.058745116 -337.80382 0 1305900 -337.80382 -337.80382 -0.010035402 -0.0084436871 -0.016844077 -0.0048184422 -337.80382 0 1305929 -337.80382 -337.80382 -0.0014842575 0.0057255434 0.0067733259 -0.016951642 -337.80382 0 Loop time of 19.0105 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 = -337.803667753 -337.803820225 -337.803820225 Force two-norm initial, final = 0.20346 2.86632e-05 Force max component initial, final = 0.182263 2.0178e-05 Final line search alpha, max atom move = 1 2.0178e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.469 | 17.469 | 17.469 | 0.0 | 91.89 Neigh | 0.32245 | 0.32245 | 0.32245 | 0.0 | 1.70 Comm | 0.21915 | 0.21915 | 0.21915 | 0.0 | 1.15 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.01 Other | | 0.9984 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305929 -337.84576 -337.84576 -55.45281 126.8884 4.3544219 -297.60125 -337.84576 0 1306000 -337.84631 -337.84631 6.5855168 7.5315192 -6.1372424 18.362274 -337.84631 0 1306100 -337.84632 -337.84632 -0.47881788 -1.9900739 -0.63025849 1.1838788 -337.84632 0 1306200 -337.84632 -337.84632 0.35248811 0.36672733 0.38567435 0.30506265 -337.84632 0 1306300 -337.84632 -337.84632 -0.13769848 -0.098100972 -0.18681175 -0.12818271 -337.84632 0 1306400 -337.84632 -337.84632 0.055897735 0.038774762 -0.017438538 0.14635698 -337.84632 0 1306500 -337.84632 -337.84632 -0.0031169675 0.0036966514 -0.0045813696 -0.0084661842 -337.84632 0 1306600 -337.84632 -337.84632 0.00036241594 -0.00012271954 0.0024918609 -0.0012818936 -337.84632 0 1306646 -337.84632 -337.84632 0.0016877959 0.0016216011 0.0017652391 0.0016765474 -337.84632 0 Loop time of 26.7595 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.845760665 -337.846318117 -337.846318117 Force two-norm initial, final = 0.397487 3.57655e-06 Force max component initial, final = 0.354216 2.10091e-06 Final line search alpha, max atom move = 1 2.10091e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 92.58 Neigh | 0.57248 | 0.57248 | 0.57248 | 0.0 | 2.14 Comm | 0.37859 | 0.37859 | 0.37859 | 0.0 | 1.41 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.01 Other | | 1.033 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306646 -337.90778 -337.90778 -80.34287 185.34521 7.5967866 -433.9706 -337.90778 0 1306700 -337.90892 -337.90892 -31.685224 -65.864347 -22.053199 -7.1381274 -337.90892 0 1306800 -337.90897 -337.90897 0.36608122 0.57026199 1.240866 -0.7128843 -337.90897 0 1306900 -337.90897 -337.90897 0.22435425 -0.57737471 -0.5585648 1.8090023 -337.90897 0 1307000 -337.90897 -337.90897 -0.89078867 -1.8537767 -0.21906324 -0.59952604 -337.90897 0 1307100 -337.90897 -337.90897 0.023748859 0.015742409 0.023049179 0.032454988 -337.90897 0 1307200 -337.90897 -337.90897 -0.0052021871 0.0013174303 -0.06683495 0.049910958 -337.90897 0 1307219 -337.90897 -337.90897 0.021740475 0.029831384 0.021575013 0.013815029 -337.90897 0 Loop time of 21.5163 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 = -337.907776936 -337.908969636 -337.908969636 Force two-norm initial, final = 0.579655 4.83345e-05 Force max component initial, final = 0.516475 3.54931e-05 Final line search alpha, max atom move = 1 3.54931e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 90.13 Neigh | 0.62927 | 0.62927 | 0.62927 | 0.0 | 2.92 Comm | 0.39592 | 0.39592 | 0.39592 | 0.0 | 1.84 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.01 Other | | 1.098 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307219 -337.98843 -337.98843 -102.95509 234.38526 13.20892 -556.45944 -337.98843 0 1307300 -337.99034 -337.99034 -23.491982 -7.8554568 -35.859727 -26.760762 -337.99034 0 1307400 -337.99041 -337.99041 4.9211749 -3.5201619 -2.9676327 21.251319 -337.99041 0 1307500 -337.99042 -337.99042 -4.3551662 -5.4979717 -5.5718735 -1.9956534 -337.99042 0 1307600 -337.99042 -337.99042 0.41534683 0.31026276 0.27213175 0.66364597 -337.99042 0 1307700 -337.99042 -337.99042 0.29037136 0.075392609 0.26218037 0.53354109 -337.99042 0 1307800 -337.99042 -337.99042 -0.05975004 0.034118483 -0.28234594 0.068977335 -337.99042 0 1307900 -337.99042 -337.99042 -0.062785882 -0.13212402 -0.35064309 0.29440947 -337.99042 0 1308000 -337.99042 -337.99042 0.064345421 -0.21193584 0.41208771 -0.0071156095 -337.99042 0 1308080 -337.99042 -337.99042 0.00029058547 -0.02991681 0.0089366245 0.021851942 -337.99042 0 Loop time of 34.6981 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.988427184 -337.990422998 -337.990422998 Force two-norm initial, final = 0.741939 5.86882e-05 Force max component initial, final = 0.662153 3.55866e-05 Final line search alpha, max atom move = 1 3.55866e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.865 | 29.865 | 29.865 | 0.0 | 86.07 Neigh | 2.7049 | 2.7049 | 2.7049 | 0.0 | 7.80 Comm | 0.65344 | 0.65344 | 0.65344 | 0.0 | 1.88 Output | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.05 Modify | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.01 Other | | 1.456 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 275 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308080 -338.08578 -338.08578 -124.81581 270.95586 20.151485 -665.55478 -338.08578 0 1308100 -338.08819 -338.08819 -46.43206 -96.770636 -11.698418 -30.827126 -338.08819 0 1308200 -338.08864 -338.08864 -2.4213866 -2.6065925 8.6821659 -13.339733 -338.08864 0 1308300 -338.08868 -338.08868 0.041655651 -0.78542874 0.71067231 0.19972338 -338.08868 0 1308400 -338.08868 -338.08868 -0.74088303 0.9935174 -1.6001087 -1.6160577 -338.08868 0 1308500 -338.08868 -338.08868 0.52280129 0.65447302 0.40393453 0.50999632 -338.08868 0 1308600 -338.08868 -338.08868 -0.0025281656 0.032165636 -0.048437955 0.008687822 -338.08868 0 1308696 -338.08868 -338.08868 0.0014867015 -0.00012264578 0.0045488372 3.3913222e-05 -338.08868 0 Loop time of 24.4152 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 = -338.085782721 -338.088678112 -338.088678112 Force two-norm initial, final = 0.883223 7.47448e-06 Force max component initial, final = 0.791821 5.411e-06 Final line search alpha, max atom move = 1 5.411e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.347 | 21.347 | 21.347 | 0.0 | 87.43 Neigh | 1.6613 | 1.6613 | 1.6613 | 0.0 | 6.80 Comm | 0.48851 | 0.48851 | 0.48851 | 0.0 | 2.00 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.9161 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308696 -338.19718 -338.19718 -138.83575 297.46837 31.975904 -745.95152 -338.19718 0 1308700 -338.19945 -338.19945 388.93141 456.79074 447.95273 262.05077 -338.19945 0 1308800 -338.20091 -338.20091 -3.4151197 -8.9896404 -4.9633959 3.7076771 -338.20091 0 1308900 -338.20093 -338.20093 0.048814266 0.65688774 0.47228764 -0.98273258 -338.20093 0 1309000 -338.20093 -338.20093 0.47341397 1.994873 0.088200394 -0.6628315 -338.20093 0 1309100 -338.20093 -338.20093 0.15199325 0.14734769 0.092369387 0.21626267 -338.20093 0 1309200 -338.20093 -338.20093 -0.025728241 -0.016244164 -0.048632785 -0.012307772 -338.20093 0 1309300 -338.20093 -338.20093 0.0049745559 0.0030615553 0.0083444528 0.0035176595 -338.20093 0 1309400 -338.20093 -338.20093 0.0005018258 0.0067372967 -0.026728182 0.021496363 -338.20093 0 1309500 -338.20093 -338.20093 3.7851648e-07 -1.420367e-05 1.4356195e-05 9.8302442e-07 -338.20093 0 1309600 -338.20093 -338.20093 -1.1588153e-07 -1.3296043e-08 -1.0732313e-07 -2.2702541e-07 -338.20093 0 1309700 -338.20093 -338.20093 -7.2721749e-09 -2.3567393e-08 1.197619e-08 -1.0225322e-08 -338.20093 0 1309729 -338.20093 -338.20093 7.051278e-09 -1.0398658e-08 1.0158078e-08 2.1394414e-08 -338.20093 0 Loop time of 38.8693 on 1 procs for 1033 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 = -338.197180243 -338.200928071 -338.200928071 Force two-norm initial, final = 0.988028 3.18973e-11 Force max component initial, final = 0.887269 2.54516e-11 Final line search alpha, max atom move = 1 2.54516e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.244 | 35.244 | 35.244 | 0.0 | 90.67 Neigh | 1.0858 | 1.0858 | 1.0858 | 0.0 | 2.79 Comm | 0.80043 | 0.80043 | 0.80043 | 0.0 | 2.06 Output | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.00 Modify | 0.0027051 | 0.0027051 | 0.0027051 | 0.0 | 0.01 Other | | 1.736 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1309729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309729 -338.31892 -338.31892 -152.01949 301.88057 45.579628 -803.51867 -338.31892 0 1309800 -338.32321 -338.32321 26.537384 95.243686 -9.8665599 -5.7649738 -338.32321 0 1309900 -338.32337 -338.32337 -2.9182142 -2.1403103 -1.5388333 -5.075499 -338.32337 0 1310000 -338.32337 -338.32337 -1.6928492 -2.0744916 -1.8729288 -1.1311273 -338.32337 0 1310100 -338.32337 -338.32337 -0.18892697 -0.13934757 -0.29079223 -0.13664112 -338.32337 0 1310200 -338.32337 -338.32337 0.28978273 0.22351666 0.27786399 0.36796753 -338.32337 0 1310300 -338.32337 -338.32337 -0.012648881 0.08044992 0.16541735 -0.28381391 -338.32337 0 1310400 -338.32337 -338.32337 0.064622681 0.38599895 0.038453796 -0.2305847 -338.32337 0 1310500 -338.32337 -338.32337 -0.0028422645 -0.092565187 0.087039601 -0.0030012079 -338.32337 0 1310600 -338.32337 -338.32337 0.0073465059 0.010904237 0.0026366961 0.0084985841 -338.32337 0 1310700 -338.32337 -338.32337 -0.0012236255 0.0024100907 -0.002717327 -0.0033636402 -338.32337 0 1310800 -338.32337 -338.32337 -4.610919e-06 6.7940676e-05 -3.5189134e-05 -4.65843e-05 -338.32337 0 1310847 -338.32337 -338.32337 -5.3385834e-08 -1.605638e-09 1.2731546e-07 -2.8586733e-07 -338.32337 0 Loop time of 41.8364 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.318923326 -338.323371293 -338.323371293 Force two-norm initial, final = 1.05726 1.75308e-08 Force max component initial, final = 0.955505 3.49667e-09 Final line search alpha, max atom move = 0.5 1.74833e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.119 | 38.119 | 38.119 | 0.0 | 91.11 Neigh | 0.99875 | 0.99875 | 0.99875 | 0.0 | 2.39 Comm | 0.89572 | 0.89572 | 0.89572 | 0.0 | 2.14 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.00 Modify | 0.0029325 | 0.0029325 | 0.0029325 | 0.0 | 0.01 Other | | 1.82 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1310847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310847 -338.44618 -338.44618 -157.00992 289.68085 63.36393 -824.07454 -338.44618 0 1310900 -338.45062 -338.45062 16.793368 -7.9464526 34.142695 24.183862 -338.45062 0 1311000 -338.45097 -338.45097 -23.223008 -25.572914 -41.712962 -2.3831469 -338.45097 0 1311100 -338.451 -338.451 3.3413835 3.8954579 3.8853647 2.2433277 -338.451 0 1311200 -338.451 -338.451 1.7023977 0.34713406 1.6448701 3.1151889 -338.451 0 1311300 -338.451 -338.451 0.19985528 0.51177866 -0.1851338 0.27292098 -338.451 0 1311400 -338.451 -338.451 0.067451028 0.12090477 -0.012339204 0.093787517 -338.451 0 1311500 -338.451 -338.451 0.11842955 0.11505611 0.22136236 0.01887018 -338.451 0 1311600 -338.451 -338.451 -0.029327706 0.019507757 -0.14837805 0.040887176 -338.451 0 1311700 -338.451 -338.451 0.0045314274 -0.0098153013 0.0062063786 0.017203205 -338.451 0 1311800 -338.451 -338.451 -0.0082411918 0.0010778833 -0.0086409545 -0.017160504 -338.451 0 1311809 -338.451 -338.451 0.00065444641 0.000415897 0.00037996594 0.0011674763 -338.451 0 Loop time of 37.4448 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.44618024 -338.450999462 -338.450999462 Force two-norm initial, final = 1.07813 1.98388e-06 Force max component initial, final = 0.97969 1.38823e-06 Final line search alpha, max atom move = 1 1.38823e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.799 | 32.799 | 32.799 | 0.0 | 87.59 Neigh | 2.0201 | 2.0201 | 2.0201 | 0.0 | 5.39 Comm | 0.88583 | 0.88583 | 0.88583 | 0.0 | 2.37 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.00 Modify | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.12 Other | | 1.696 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311809 -338.57296 -338.57296 -155.16612 254.72003 85.451617 -805.67002 -338.57296 0 1311900 -338.57759 -338.57759 -26.438218 -0.73848114 -35.411479 -43.164694 -338.57759 0 1312000 -338.5777 -338.5777 -2.4144901 -1.8480206 -3.465216 -1.9302337 -338.5777 0 1312100 -338.5777 -338.5777 -3.5414127 -0.47223625 -3.9561343 -6.1958675 -338.5777 0 1312200 -338.5777 -338.5777 -0.2115853 -0.086055606 -0.067899235 -0.48080106 -338.5777 0 1312300 -338.5777 -338.5777 0.053354475 0.91565715 -0.58670501 -0.16888872 -338.5777 0 1312400 -338.5777 -338.5777 0.12831702 0.043446828 0.13709689 0.20440733 -338.5777 0 1312500 -338.5777 -338.5777 0.003316585 0.00080489869 0.0052969861 0.0038478702 -338.5777 0 1312600 -338.5777 -338.5777 7.3663502e-08 -1.3806024e-05 1.6105297e-05 -2.0782823e-06 -338.5777 0 1312700 -338.5777 -338.5777 -2.5267794e-08 -1.3001523e-07 -5.3235439e-08 1.0744728e-07 -338.5777 0 1312713 -338.5777 -338.5777 1.4732556e-08 7.1532931e-09 2.0040559e-08 1.7003815e-08 -338.5777 0 Loop time of 34.4776 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 = -338.572962821 -338.577702553 -338.577702553 Force two-norm initial, final = 1.04656 4.64568e-11 Force max component initial, final = 0.957553 2.38132e-11 Final line search alpha, max atom move = 1 2.38132e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.144 | 31.144 | 31.144 | 0.0 | 90.33 Neigh | 1.3268 | 1.3268 | 1.3268 | 0.0 | 3.85 Comm | 0.7219 | 0.7219 | 0.7219 | 0.0 | 2.09 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 0.01 Other | | 1.282 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312713 -338.69224 -338.69224 -144.49467 199.28395 112.75849 -745.52645 -338.69224 0 1312800 -338.69634 -338.69634 -0.3600303 -46.741414 3.2630045 42.398318 -338.69634 0 1312900 -338.69641 -338.69641 -0.85473712 0.43771017 0.90296324 -3.9048848 -338.69641 0 1313000 -338.69641 -338.69641 -0.62011071 -0.24650847 0.53544225 -2.1492659 -338.69641 0 1313100 -338.69641 -338.69641 -0.98023965 0.27183201 -1.1295067 -2.0830442 -338.69641 0 1313200 -338.69641 -338.69641 -0.39991252 -0.48990916 0.030828364 -0.74065676 -338.69641 0 1313300 -338.69641 -338.69641 0.059359518 0.063818256 0.045754702 0.068505595 -338.69641 0 1313323 -338.69641 -338.69641 0.046189582 0.035073566 0.070388465 0.033106715 -338.69641 0 Loop time of 23.834 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.692244941 -338.696412449 -338.696412449 Force two-norm initial, final = 0.96199 0.000111527 Force max component initial, final = 0.885847 8.36167e-05 Final line search alpha, max atom move = 1 8.36167e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 88.67 Neigh | 1.323 | 1.323 | 1.323 | 0.0 | 5.55 Comm | 0.41348 | 0.41348 | 0.41348 | 0.0 | 1.73 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.9627 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313323 -338.79655 -338.79655 -124.49625 122.4184 145.53121 -641.43837 -338.79655 0 1313400 -338.79965 -338.79965 -1.0170522 -13.43811 3.59332 6.7936333 -338.79965 0 1313500 -338.79971 -338.79971 3.1733553 2.972862 0.31821677 6.2289871 -338.79971 0 1313600 -338.79971 -338.79971 -0.40908281 -0.33426016 0.13019849 -1.0231868 -338.79971 0 1313700 -338.79971 -338.79971 -0.11404058 -0.48691459 0.23806174 -0.093268884 -338.79971 0 1313800 -338.79971 -338.79971 -0.17961119 0.17058382 -0.46867564 -0.24074174 -338.79971 0 1313900 -338.79971 -338.79971 0.19821743 0.15349664 0.14906352 0.29209212 -338.79971 0 1314000 -338.79971 -338.79971 0.042074668 -0.10952037 0.27859774 -0.042853371 -338.79971 0 1314093 -338.79971 -338.79971 0.0001302185 0.0030104952 -0.045036711 0.042416871 -338.79971 0 Loop time of 29.1406 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 = -338.796547174 -338.799710817 -338.799710817 Force two-norm initial, final = 0.825895 7.42268e-05 Force max component initial, final = 0.761993 5.34876e-05 Final line search alpha, max atom move = 1 5.34876e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.507 | 26.507 | 26.507 | 0.0 | 90.96 Neigh | 0.74519 | 0.74519 | 0.74519 | 0.0 | 2.56 Comm | 0.52678 | 0.52678 | 0.52678 | 0.0 | 1.81 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.08 Other | | 1.339 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1314093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314093 -338.87881 -338.87881 -97.169364 28.03797 179.23337 -498.77943 -338.87881 0 1314100 -338.88007 -338.88007 86.392959 78.779888 49.583988 130.815 -338.88007 0 1314200 -338.88073 -338.88073 -7.610313 -4.0000983 -4.1595625 -14.671278 -338.88073 0 1314300 -338.88078 -338.88078 -3.2952041 -2.9939931 -1.639937 -5.2516823 -338.88078 0 1314400 -338.88078 -338.88078 -1.5860923 -0.91805083 -1.8944297 -1.9457965 -338.88078 0 1314500 -338.88078 -338.88078 0.50188983 0.13916157 0.31737713 1.0491308 -338.88078 0 1314600 -338.88078 -338.88078 0.3011496 0.29265729 0.31044648 0.30034503 -338.88078 0 1314700 -338.88078 -338.88078 -0.035032557 -0.20344323 0.024474562 0.073870997 -338.88078 0 1314800 -338.88078 -338.88078 -0.00690692 0.19047486 0.13293998 -0.34413561 -338.88078 0 1314869 -338.88078 -338.88078 0.00084301578 -0.0012278455 -0.0066621709 0.010419064 -338.88078 0 Loop time of 30.2885 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878806426 -338.88077717 -338.88077717 Force two-norm initial, final = 0.654679 2.01729e-05 Force max component initial, final = 0.592409 1.23771e-05 Final line search alpha, max atom move = 1 1.23771e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.63 | 26.63 | 26.63 | 0.0 | 87.92 Neigh | 1.5708 | 1.5708 | 1.5708 | 0.0 | 5.19 Comm | 0.62812 | 0.62812 | 0.62812 | 0.0 | 2.07 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 1.457 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314869 -338.93373 -338.93373 -65.433547 -77.660997 212.26771 -330.90736 -338.93373 0 1314900 -338.93453 -338.93453 -7.0575157 -6.1675559 -16.519846 1.5148544 -338.93453 0 1315000 -338.93462 -338.93462 -2.464683 -1.4275905 -4.6405778 -1.3258806 -338.93462 0 1315100 -338.93463 -338.93463 -1.2892148 -0.678845 -2.8391924 -0.34960694 -338.93463 0 1315200 -338.93463 -338.93463 -0.27998701 -0.28956371 -0.30379562 -0.24660171 -338.93463 0 1315300 -338.93463 -338.93463 0.089625274 0.070678148 -0.062957245 0.26115492 -338.93463 0 1315349 -338.93463 -338.93463 -0.11895196 -0.1097124 -0.1586424 -0.08850109 -338.93463 0 Loop time of 18.2264 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 = -338.933725605 -338.934625464 -338.934625464 Force two-norm initial, final = 0.490405 0.000254485 Force max component initial, final = 0.392967 0.000188343 Final line search alpha, max atom move = 1 0.000188343 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.513 | 16.513 | 16.513 | 0.0 | 90.60 Neigh | 0.52356 | 0.52356 | 0.52356 | 0.0 | 2.87 Comm | 0.29595 | 0.29595 | 0.29595 | 0.0 | 1.62 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.01 Other | | 0.8927 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 1315349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315349 -338.95888 -338.95888 -30.403826 -181.42135 239.4271 -149.21723 -338.95888 0 1315400 -338.95911 -338.95911 0.53058524 1.4281512 2.814999 -2.6513944 -338.95911 0 1315500 -338.95912 -338.95912 -0.86922658 0.7249211 -2.5149376 -0.81766329 -338.95912 0 1315600 -338.95912 -338.95912 -0.23409753 -1.2713841 0.37312817 0.19596332 -338.95912 0 1315700 -338.95912 -338.95912 -0.25091328 -0.23127162 -0.23607277 -0.28539545 -338.95912 0 1315800 -338.95912 -338.95912 -0.35256328 -0.51528912 -0.43043222 -0.11196851 -338.95912 0 1315900 -338.95912 -338.95912 -0.053488778 -0.083232047 -0.12051165 0.043277362 -338.95912 0 1316000 -338.95912 -338.95912 0.029443587 0.031034547 0.028393459 0.028902755 -338.95912 0 1316100 -338.95912 -338.95912 -0.022929523 0.0062878617 -0.001352737 -0.073723693 -338.95912 0 1316200 -338.95912 -338.95912 -0.0088841415 -0.0098651401 -0.010075678 -0.0067116063 -338.95912 0 1316300 -338.95912 -338.95912 2.721117e-05 9.0128273e-05 9.1562221e-05 -0.00010005698 -338.95912 0 1316400 -338.95912 -338.95912 1.8155948e-05 -2.050953e-06 4.7034415e-07 5.6048452e-05 -338.95912 0 1316500 -338.95912 -338.95912 2.1699874e-08 8.2664564e-08 -1.9437719e-08 1.8727774e-09 -338.95912 0 1316554 -338.95912 -338.95912 9.4246111e-09 8.1108327e-09 9.683073e-10 1.9194693e-08 -338.95912 0 Loop time of 44.7307 on 1 procs for 1205 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.958879336 -338.959123589 -338.959123589 Force two-norm initial, final = 0.402201 2.58623e-11 Force max component initial, final = 0.284304 2.27937e-11 Final line search alpha, max atom move = 1 2.27937e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.339 | 41.339 | 41.339 | 0.0 | 92.42 Neigh | 0.45441 | 0.45441 | 0.45441 | 0.0 | 1.02 Comm | 0.94123 | 0.94123 | 0.94123 | 0.0 | 2.10 Output | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.00 Modify | 0.023518 | 0.023518 | 0.023518 | 0.0 | 0.05 Other | | 1.972 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1316554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316554 -338.9554 -338.9554 4.293658 -272.31781 259.0742 26.12459 -338.9554 0 1316600 -338.95551 -338.95551 -1.469616 -0.90791284 -0.68107443 -2.8198606 -338.95551 0 1316700 -338.95551 -338.95551 -1.0335523 -0.42526523 -0.86698803 -1.8084037 -338.95551 0 1316800 -338.95551 -338.95551 -0.38454815 0.059143969 0.18460216 -1.3973906 -338.95551 0 1316900 -338.95551 -338.95551 0.2530932 0.19288844 0.26404306 0.30234809 -338.95551 0 1317000 -338.95551 -338.95551 0.0031826591 0.084272606 0.0080174236 -0.082742053 -338.95551 0 1317100 -338.95551 -338.95551 -0.057265106 -0.067034621 -0.024306554 -0.080454144 -338.95551 0 1317199 -338.95551 -338.95551 0.0058440335 -0.0050389925 -0.0024554285 0.025026521 -338.95551 0 Loop time of 23.7168 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955396121 -338.955512493 -338.955512493 Force two-norm initial, final = 0.447778 3.40202e-05 Force max component initial, final = 0.323346 2.97163e-05 Final line search alpha, max atom move = 1 2.97163e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.04 | 22.04 | 22.04 | 0.0 | 92.93 Neigh | 0.18176 | 0.18176 | 0.18176 | 0.0 | 0.77 Comm | 0.38623 | 0.38623 | 0.38623 | 0.0 | 1.63 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 1.107 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1317199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317199 -338.92772 -338.92772 35.548866 -337.57095 266.25703 177.96053 -338.92772 0 1317200 -338.92784 -338.92784 -44.400495 -30.023134 -11.04228 -92.13607 -338.92784 0 1317300 -338.92807 -338.92807 -1.6900498 3.3582341 -3.1390177 -5.2893657 -338.92807 0 1317400 -338.92808 -338.92808 0.31019145 0.26101472 0.46485366 0.20470597 -338.92808 0 1317500 -338.92808 -338.92808 0.17131181 0.51738602 0.0011769234 -0.0046275044 -338.92808 0 1317600 -338.92808 -338.92808 -0.28660695 -0.27903417 -0.56667984 -0.014106841 -338.92808 0 1317700 -338.92808 -338.92808 0.0084480794 0.012007766 0.012960096 0.00037637621 -338.92808 0 1317702 -338.92808 -338.92808 -0.020295772 -0.071957132 -0.042257536 0.053327351 -338.92808 0 Loop time of 19.0832 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.927717556 -338.928079039 -338.928079039 Force two-norm initial, final = 0.556209 0.000118793 Force max component initial, final = 0.400835 8.54757e-05 Final line search alpha, max atom move = 1 8.54757e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.254 | 17.254 | 17.254 | 0.0 | 90.41 Neigh | 0.7035 | 0.7035 | 0.7035 | 0.0 | 3.69 Comm | 0.29133 | 0.29133 | 0.29133 | 0.0 | 1.53 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.8332 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1317702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317702 -338.88236 -338.88236 56.165265 -381.46385 263.13167 286.82798 -338.88236 0 1317800 -338.88311 -338.88311 0.9185056 0.99113335 0.7147798 1.0496037 -338.88311 0 1317900 -338.88312 -338.88312 -0.28794087 0.19611656 -0.65232112 -0.40761804 -338.88312 0 1318000 -338.88312 -338.88312 -0.016303398 0.077304486 -0.0097634726 -0.11645121 -338.88312 0 1318100 -338.88312 -338.88312 0.044753831 0.059876086 0.12202134 -0.047635932 -338.88312 0 1318194 -338.88312 -338.88312 0.014510236 0.037450493 0.0067445077 -0.00066429288 -338.88312 0 Loop time of 18.3989 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.882356778 -338.883115552 -338.883115552 Force two-norm initial, final = 0.655223 5.35848e-05 Force max component initial, final = 0.452976 4.44923e-05 Final line search alpha, max atom move = 1 4.44923e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.926 | 16.926 | 16.926 | 0.0 | 92.00 Neigh | 0.32734 | 0.32734 | 0.32734 | 0.0 | 1.78 Comm | 0.4024 | 0.4024 | 0.4024 | 0.0 | 2.19 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.7412 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 41 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 : 1318194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318194 -338.82671 -338.82671 68.995724 -395.12372 246.90402 355.20687 -338.82671 0 1318200 -338.82743 -338.82743 62.716709 97.997791 91.775844 -1.6235091 -338.82743 0 1318300 -338.82776 -338.82776 -2.5798677 -12.796311 1.0091255 4.047582 -338.82776 0 1318400 -338.82776 -338.82776 -0.051966235 0.23356347 0.6006742 -0.99013637 -338.82776 0 1318500 -338.82776 -338.82776 -0.0026348446 -0.60438963 0.30087444 0.29561066 -338.82776 0 1318600 -338.82776 -338.82776 -0.19160253 -0.38682388 -0.0015541532 -0.18642955 -338.82776 0 1318700 -338.82776 -338.82776 0.085800566 0.094169831 0.045492284 0.11773958 -338.82776 0 1318800 -338.82776 -338.82776 -0.048191179 -0.05364586 -0.030995865 -0.059931813 -338.82776 0 1318900 -338.82776 -338.82776 0.024885676 0.024410721 0.02737527 0.022871036 -338.82776 0 1318941 -338.82776 -338.82776 -0.00024433351 0.00010817708 4.2612348e-06 -0.00084543883 -338.82776 0 Loop time of 27.7473 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.826706386 -338.827763425 -338.827763425 Force two-norm initial, final = 0.707038 1.3405e-06 Force max component initial, final = 0.469241 1.0039e-06 Final line search alpha, max atom move = 1 1.0039e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.528 | 25.528 | 25.528 | 0.0 | 92.00 Neigh | 0.57278 | 0.57278 | 0.57278 | 0.0 | 2.06 Comm | 0.44364 | 0.44364 | 0.44364 | 0.0 | 1.60 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.01 Other | | 1.2 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318941 -338.76783 -338.76783 73.885115 -378.07231 223.12464 376.60302 -338.76783 0 1319000 -338.76895 -338.76895 -2.954277 -6.4463767 -6.0910147 3.6745604 -338.76895 0 1319100 -338.76898 -338.76898 0.30090928 -0.90178047 1.890387 -0.085878705 -338.76898 0 1319200 -338.76898 -338.76898 0.024647619 0.21493921 -0.80722744 0.66623109 -338.76898 0 1319300 -338.76898 -338.76898 0.082010463 0.066107711 0.13473506 0.045188622 -338.76898 0 1319400 -338.76898 -338.76898 -0.0059152097 -0.004209783 -0.009054605 -0.0044812409 -338.76898 0 1319500 -338.76898 -338.76898 0.00050330267 2.8008346e-05 0.00055107341 0.00093082627 -338.76898 0 1319600 -338.76898 -338.76898 -1.8241304e-05 -1.6299113e-05 3.9745005e-06 -4.2399299e-05 -338.76898 0 1319700 -338.76898 -338.76898 -7.8777637e-06 -7.0821335e-06 -8.7615072e-06 -7.7896504e-06 -338.76898 0 1319701 -338.76898 -338.76898 1.1086963e-08 -1.1473111e-08 1.6680266e-08 2.8053735e-08 -338.76898 0 Loop time of 28.2418 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.76783227 -338.768975904 -338.768975904 Force two-norm initial, final = 0.699798 9.66612e-10 Force max component initial, final = 0.449035 2.72557e-10 Final line search alpha, max atom move = 1 2.72557e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.788 | 25.788 | 25.788 | 0.0 | 91.31 Neigh | 0.51986 | 0.51986 | 0.51986 | 0.0 | 1.84 Comm | 0.73435 | 0.73435 | 0.73435 | 0.0 | 2.60 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.018347 | 0.018347 | 0.018347 | 0.0 | 0.06 Other | | 1.181 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1319701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319701 -338.71186 -338.71186 70.904168 -339.22142 189.46753 362.46639 -338.71186 0 1319800 -338.71287 -338.71287 -5.8022404 -9.537717 -5.1366572 -2.732347 -338.71287 0 1319900 -338.71288 -338.71288 2.0281202 1.5721249 2.1966539 2.315582 -338.71288 0 1320000 -338.71288 -338.71288 -0.070522566 -0.15315093 -0.65275352 0.59433675 -338.71288 0 1320100 -338.71288 -338.71288 -0.034236826 0.05229399 -0.087728813 -0.067275655 -338.71288 0 1320200 -338.71288 -338.71288 -0.0037487886 -0.0037989018 -0.0060146963 -0.0014327676 -338.71288 0 1320241 -338.71288 -338.71288 0.0015928635 0.00027281086 0.0018516166 0.002654163 -338.71288 0 Loop time of 20.974 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.711864636 -338.712884356 -338.712884356 Force two-norm initial, final = 0.643855 4.73475e-06 Force max component initial, final = 0.430545 3.15232e-06 Final line search alpha, max atom move = 1 3.15232e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 86.64 Neigh | 1.3635 | 1.3635 | 1.3635 | 0.0 | 6.50 Comm | 0.43325 | 0.43325 | 0.43325 | 0.0 | 2.07 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.01 Other | | 1.004 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1320241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320241 -338.6637 -338.6637 61.887609 -280.09165 152.16432 313.59016 -338.6637 0 1320300 -338.66443 -338.66443 0.061492974 1.0437449 -1.512363 0.65309707 -338.66443 0 1320400 -338.66445 -338.66445 -0.4147915 -0.5784909 0.1179438 -0.78382738 -338.66445 0 1320500 -338.66445 -338.66445 0.077664194 -1.1748903 1.1074407 0.30044219 -338.66445 0 1320600 -338.66445 -338.66445 -0.57750362 -0.32780531 -0.60440283 -0.80030271 -338.66445 0 1320700 -338.66445 -338.66445 0.06440777 0.08777898 0.049987302 0.055457028 -338.66445 0 1320800 -338.66445 -338.66445 -0.010390782 -0.018616291 -0.065287532 0.052731476 -338.66445 0 1320900 -338.66445 -338.66445 0.00082643498 -0.00020818078 -0.0018211621 0.0045086478 -338.66445 0 1321000 -338.66445 -338.66445 -5.701875e-06 7.6552812e-05 0.00021516046 -0.0003088189 -338.66445 0 1321100 -338.66445 -338.66445 3.4136583e-09 -7.0665184e-09 1.0291449e-08 7.0160445e-09 -338.66445 0 1321114 -338.66445 -338.66445 6.9585432e-09 4.7660216e-09 1.8428408e-09 1.4266767e-08 -338.66445 0 Loop time of 32.1586 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.663698123 -338.664447473 -338.664447473 Force two-norm initial, final = 0.542402 2.4356e-11 Force max component initial, final = 0.372528 1.69466e-11 Final line search alpha, max atom move = 1 1.69466e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.81 | 29.81 | 29.81 | 0.0 | 92.70 Neigh | 0.47508 | 0.47508 | 0.47508 | 0.0 | 1.48 Comm | 0.4841 | 0.4841 | 0.4841 | 0.0 | 1.51 Output | 0.016853 | 0.016853 | 0.016853 | 0.0 | 0.05 Modify | 0.002285 | 0.002285 | 0.002285 | 0.0 | 0.01 Other | | 1.37 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321114 -338.62699 -338.62699 46.440026 -208.86362 109.09094 239.09276 -338.62699 0 1321200 -338.62742 -338.62742 -0.99686638 0.1150506 -1.3020594 -1.8035904 -338.62742 0 1321300 -338.62742 -338.62742 -0.67585982 1.1609252 -0.49519955 -2.6933051 -338.62742 0 1321400 -338.62742 -338.62742 0.063093308 -0.082336728 -0.051434008 0.32305066 -338.62742 0 1321500 -338.62742 -338.62742 0.0061231259 0.13593639 -0.020284378 -0.097282631 -338.62742 0 1321600 -338.62742 -338.62742 0.0061667142 0.0071825554 -0.0042466781 0.015564265 -338.62742 0 1321611 -338.62742 -338.62742 -0.034698669 -0.057488337 -0.0022156367 -0.044392033 -338.62742 0 Loop time of 18.4611 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.626988436 -338.627422324 -338.627422324 Force two-norm initial, final = 0.407528 8.6847e-05 Force max component initial, final = 0.284055 6.83165e-05 Final line search alpha, max atom move = 1 6.83165e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 91.34 Neigh | 0.34985 | 0.34985 | 0.34985 | 0.0 | 1.90 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 1.58 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.042113 | 0.042113 | 0.042113 | 0.0 | 0.23 Other | | 0.9135 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321611 -338.60423 -338.60423 29.181308 -127.67307 66.324784 148.89221 -338.60423 0 1321700 -338.6044 -338.6044 -2.1724805 -3.3141244 -3.4046763 0.20135929 -338.6044 0 1321800 -338.6044 -338.6044 0.41839807 0.82254249 -0.10650858 0.5391603 -338.6044 0 1321900 -338.6044 -338.6044 0.2571811 0.80708521 -0.29805421 0.26251229 -338.6044 0 1322000 -338.6044 -338.6044 -0.049331748 -0.35548764 0.21570359 -0.0082111924 -338.6044 0 1322100 -338.6044 -338.6044 -0.0045239962 -2.3655986e-05 0.0043690009 -0.017917334 -338.6044 0 1322200 -338.6044 -338.6044 0.0040617025 0.00099973855 -0.00083501399 0.012020383 -338.6044 0 1322300 -338.6044 -338.6044 3.8958942e-06 4.3949613e-05 1.5450978e-05 -4.7712908e-05 -338.6044 0 1322400 -338.6044 -338.6044 -7.3947427e-10 -2.2385299e-07 1.2609204e-07 9.5542526e-08 -338.6044 0 1322500 -338.6044 -338.6044 7.9847224e-09 2.4955875e-09 1.8368061e-08 3.0905183e-09 -338.6044 0 1322504 -338.6044 -338.6044 4.4133853e-09 6.9824389e-09 1.5715705e-09 4.6861465e-09 -338.6044 0 Loop time of 32.5226 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.604233123 -338.604403651 -338.604403651 Force two-norm initial, final = 0.25154 1.11162e-11 Force max component initial, final = 0.176906 8.29739e-12 Final line search alpha, max atom move = 1 8.29739e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.242 | 30.242 | 30.242 | 0.0 | 92.99 Neigh | 0.21399 | 0.21399 | 0.21399 | 0.0 | 0.66 Comm | 0.47901 | 0.47901 | 0.47901 | 0.0 | 1.47 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.01 Other | | 1.585 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322504 -338.59685 -338.59685 8.0528076 -43.134378 19.254797 48.038004 -338.59685 0 1322600 -338.59687 -338.59687 0.2475317 1.0110672 0.79877631 -1.0672484 -338.59687 0 1322700 -338.59687 -338.59687 0.24846626 -0.72378176 -0.16533925 1.6345198 -338.59687 0 1322800 -338.59687 -338.59687 -0.07136125 -0.68987926 -0.1840004 0.65979591 -338.59687 0 1322900 -338.59687 -338.59687 -0.077035256 0.0014051531 -0.027930067 -0.20458085 -338.59687 0 1323000 -338.59687 -338.59687 0.018765189 -0.012042857 0.01098719 0.057351233 -338.59687 0 1323100 -338.59687 -338.59687 0.00044287027 -0.00065141602 5.331425e-05 0.0019267126 -338.59687 0 1323200 -338.59687 -338.59687 -3.4058035e-05 -0.0003737245 -0.00015554006 0.00042709045 -338.59687 0 1323297 -338.59687 -338.59687 4.6303724e-07 4.1859347e-07 3.6377136e-07 6.0674689e-07 -338.59687 0 Loop time of 28.7763 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.596847561 -338.596870841 -338.596870841 Force two-norm initial, final = 0.0823811 9.83178e-10 Force max component initial, final = 0.0570789 7.20927e-10 Final line search alpha, max atom move = 1 7.20927e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 93.68 Neigh | 0.048027 | 0.048027 | 0.048027 | 0.0 | 0.17 Comm | 0.40971 | 0.40971 | 0.40971 | 0.0 | 1.42 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.01 Other | | 1.36 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1323297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323297 -338.60525 -338.60525 -10.422512 45.570073 -22.888459 -53.94915 -338.60525 0 1323300 -338.60525 -338.60525 5.874125 -8.3354515 43.800155 -17.842329 -338.60525 0 1323400 -338.60528 -338.60528 -0.13949568 -0.96021705 0.631481 -0.089751002 -338.60528 0 1323500 -338.60528 -338.60528 0.092573352 0.57087228 -0.37610729 0.082955061 -338.60528 0 1323600 -338.60528 -338.60528 0.0044467962 -0.017088957 0.0073093521 0.023119994 -338.60528 0 1323700 -338.60528 -338.60528 -0.0013548961 0.010182787 0.0048115137 -0.019058989 -338.60528 0 1323800 -338.60528 -338.60528 0.0060107813 0.013174704 0.0070255447 -0.0021679053 -338.60528 0 1323900 -338.60528 -338.60528 0.0063980791 0.0068063879 0.0055910902 0.0067967592 -338.60528 0 1324000 -338.60528 -338.60528 -0.001803419 -0.0067816591 -0.0024299846 0.0038013867 -338.60528 0 1324100 -338.60528 -338.60528 -4.621189e-09 -3.6807542e-06 4.1622405e-06 -4.9534982e-07 -338.60528 0 1324200 -338.60528 -338.60528 1.3297058e-08 -1.4083235e-07 2.0389126e-07 -2.3167739e-08 -338.60528 0 1324257 -338.60528 -338.60528 9.2207278e-09 6.2484817e-09 7.7616022e-09 1.3652099e-08 -338.60528 0 Loop time of 34.8871 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.605249019 -338.605276605 -338.605276605 Force two-norm initial, final = 0.0907321 2.91148e-11 Force max component initial, final = 0.0641034 1.62219e-11 Final line search alpha, max atom move = 1 1.62219e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.273 | 32.273 | 32.273 | 0.0 | 92.51 Neigh | 0.2062 | 0.2062 | 0.2062 | 0.0 | 0.59 Comm | 0.58036 | 0.58036 | 0.58036 | 0.0 | 1.66 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.022882 | 0.022882 | 0.022882 | 0.0 | 0.07 Other | | 1.804 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324257 -338.62891 -338.62891 -31.547774 127.78452 -69.40647 -153.02137 -338.62891 0 1324300 -338.62908 -338.62908 -0.54897687 2.9957834 1.7971952 -6.4399091 -338.62908 0 1324400 -338.62909 -338.62909 0.70529923 -0.079258531 1.392042 0.80311423 -338.62909 0 1324500 -338.62909 -338.62909 -0.1179258 -0.15017621 -0.013386552 -0.19021463 -338.62909 0 1324600 -338.62909 -338.62909 -0.044946042 -0.21256989 -0.14472786 0.22245963 -338.62909 0 1324700 -338.62909 -338.62909 -0.0029358564 -0.30048011 0.0085499293 0.28312261 -338.62909 0 1324800 -338.62909 -338.62909 -0.0060918481 -0.036535444 0.014660879 0.0035990209 -338.62909 0 1324900 -338.62909 -338.62909 -0.0045752686 -0.01626985 -0.011073743 0.013617788 -338.62909 0 1325000 -338.62909 -338.62909 -0.0033229819 -0.00040797957 0.00014358212 -0.0097045484 -338.62909 0 1325100 -338.62909 -338.62909 0.0069182724 0.0079181903 0.0077626048 0.005074022 -338.62909 0 1325200 -338.62909 -338.62909 0.0078674818 0.0086231889 0.0048679194 0.010111337 -338.62909 0 1325300 -338.62909 -338.62909 -0.00044378543 -0.00043959601 -0.00045721814 -0.00043454213 -338.62909 0 1325378 -338.62909 -338.62909 -2.8470994e-06 -1.7634792e-06 -2.2428956e-06 -4.5349235e-06 -338.62909 0 Loop time of 40.8876 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.6289083 -338.629089754 -338.629089754 Force two-norm initial, final = 0.256524 6.37622e-09 Force max component initial, final = 0.18182 5.38861e-09 Final line search alpha, max atom move = 1 5.38861e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.964 | 37.964 | 37.964 | 0.0 | 92.85 Neigh | 0.33448 | 0.33448 | 0.33448 | 0.0 | 0.82 Comm | 0.86444 | 0.86444 | 0.86444 | 0.0 | 2.11 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.00 Modify | 0.023237 | 0.023237 | 0.023237 | 0.0 | 0.06 Other | | 1.701 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1325378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325378 -338.66634 -338.66634 -46.431145 209.3609 -109.5417 -239.11264 -338.66634 0 1325400 -338.66673 -338.66673 -0.45211166 14.858006 -9.1912553 -7.0230853 -338.66673 0 1325500 -338.66679 -338.66679 -2.5734112 -2.9265109 0.98924091 -5.7829636 -338.66679 0 1325600 -338.66679 -338.66679 0.78804606 0.9735791 0.85999358 0.53056551 -338.66679 0 1325700 -338.66679 -338.66679 -0.73207031 -1.0091415 -0.69178233 -0.49528705 -338.66679 0 1325800 -338.66679 -338.66679 0.069585774 0.11577917 0.027706802 0.06527135 -338.66679 0 1325900 -338.66679 -338.66679 -0.020425414 -0.014635644 -0.0068821269 -0.039758471 -338.66679 0 1326000 -338.66679 -338.66679 -0.0021650429 0.005217404 -0.00021006402 -0.011502469 -338.66679 0 1326100 -338.66679 -338.66679 0.013138896 -0.021214868 0.017073092 0.043558465 -338.66679 0 1326200 -338.66679 -338.66679 0.0046439503 0.0035793287 0.00041300417 0.0099395181 -338.66679 0 1326226 -338.66679 -338.66679 -0.0080430106 -0.010842633 -0.012010655 -0.0012757438 -338.66679 0 Loop time of 31.2621 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.666343737 -338.666788699 -338.666788699 Force two-norm initial, final = 0.408071 2.06767e-05 Force max component initial, final = 0.284099 1.42707e-05 Final line search alpha, max atom move = 1 1.42707e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 92.49 Neigh | 0.53652 | 0.53652 | 0.53652 | 0.0 | 1.72 Comm | 0.58779 | 0.58779 | 0.58779 | 0.0 | 1.88 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.01 Other | | 1.221 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1326226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326226 -338.71497 -338.71497 -60.256451 277.53904 -150.83706 -307.47133 -338.71497 0 1326300 -338.71571 -338.71571 -12.248961 -9.9436631 -15.843042 -10.960178 -338.71571 0 1326400 -338.71572 -338.71572 0.33343661 -0.72684181 1.1204857 0.60666592 -338.71572 0 1326500 -338.71572 -338.71572 0.18458208 0.43137931 0.24231562 -0.11994868 -338.71572 0 1326600 -338.71572 -338.71572 -0.94952003 -0.58390829 -1.0990255 -1.1656263 -338.71572 0 1326700 -338.71572 -338.71572 -0.0052575882 0.019426602 -0.010410775 -0.024788592 -338.71572 0 1326800 -338.71572 -338.71572 0.00029577664 -0.00056968482 -0.00059977441 0.0020567892 -338.71572 0 1326900 -338.71572 -338.71572 0.00054515346 0.00025977303 -0.0022589825 0.0036346699 -338.71572 0 1327000 -338.71572 -338.71572 1.3002532e-08 2.253352e-08 7.3953404e-09 9.0787349e-09 -338.71572 0 1327069 -338.71572 -338.71572 -3.4541334e-10 8.3723821e-10 -2.6889997e-08 2.5016519e-08 -338.71572 0 Loop time of 31.2677 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.714973149 -338.715722806 -338.715722806 Force two-norm initial, final = 0.534674 5.16286e-11 Force max component initial, final = 0.36529 3.19481e-11 Final line search alpha, max atom move = 1 3.19481e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 91.18 Neigh | 0.75792 | 0.75792 | 0.75792 | 0.0 | 2.42 Comm | 0.5769 | 0.5769 | 0.5769 | 0.0 | 1.85 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.01 Other | | 1.42 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 1327069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327069 -338.77107 -338.77107 -69.79687 330.25104 -187.37808 -352.26357 -338.77107 0 1327100 -338.77198 -338.77198 -4.0639227 -12.525445 -5.3856751 5.7193516 -338.77198 0 1327200 -338.77207 -338.77207 2.9728221 3.8996096 1.5286231 3.4902335 -338.77207 0 1327300 -338.77207 -338.77207 -0.96222885 -0.78638027 -1.3262308 -0.77407546 -338.77207 0 1327400 -338.77207 -338.77207 -0.090781347 0.00021435878 0.11012613 -0.38268453 -338.77207 0 1327500 -338.77207 -338.77207 -0.049295618 -0.0026688372 -0.022446904 -0.12277111 -338.77207 0 1327600 -338.77207 -338.77207 -0.0099590044 -0.031740087 -0.032908759 0.034771832 -338.77207 0 1327700 -338.77207 -338.77207 0.052718078 0.049705645 0.035850619 0.072597969 -338.77207 0 1327800 -338.77207 -338.77207 0.048769376 0.096098876 0.033798627 0.016410625 -338.77207 0 1327900 -338.77207 -338.77207 0.0021873754 0.0035688657 0.0026529074 0.00034035317 -338.77207 0 1328000 -338.77207 -338.77207 1.063666e-05 -9.9829341e-06 4.0711685e-05 1.1812286e-06 -338.77207 0 1328100 -338.77207 -338.77207 -2.9965428e-07 4.4283426e-06 1.8988057e-06 -7.2261112e-06 -338.77207 0 1328164 -338.77207 -338.77207 -8.03954e-08 -1.064502e-06 5.4089894e-07 2.8241691e-07 -338.77207 0 Loop time of 40.5019 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.771066416 -338.772070083 -338.772070083 Force two-norm initial, final = 0.627562 1.59845e-09 Force max component initial, final = 0.418466 1.26405e-09 Final line search alpha, max atom move = 1 1.26405e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.341 | 37.341 | 37.341 | 0.0 | 92.20 Neigh | 0.71909 | 0.71909 | 0.71909 | 0.0 | 1.78 Comm | 0.69655 | 0.69655 | 0.69655 | 0.0 | 1.72 Output | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.05 Modify | 0.0028853 | 0.0028853 | 0.0028853 | 0.0 | 0.01 Other | | 1.72 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1328164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328164 -338.82965 -338.82965 -72.223982 366.66391 -218.28506 -365.0508 -338.82965 0 1328200 -338.83068 -338.83068 -31.218479 -54.022979 22.309872 -61.942331 -338.83068 0 1328300 -338.83077 -338.83077 -0.70961338 -0.46767759 -1.3231115 -0.33805111 -338.83077 0 1328400 -338.83077 -338.83077 0.58699747 0.052772106 2.0956822 -0.38746188 -338.83077 0 1328500 -338.83077 -338.83077 0.13481065 -0.0027628028 0.094843149 0.31235162 -338.83077 0 1328600 -338.83077 -338.83077 -0.11025425 -0.046528156 -0.11587464 -0.16835994 -338.83077 0 1328700 -338.83077 -338.83077 -0.0028728313 -0.0020845545 -0.0023255058 -0.0042084335 -338.83077 0 1328800 -338.83077 -338.83077 -0.0091249619 -0.011238576 -0.0048525073 -0.011283803 -338.83077 0 1328900 -338.83077 -338.83077 -6.7611432e-07 3.1507491e-06 -4.9723169e-06 -2.067752e-07 -338.83077 0 1329000 -338.83077 -338.83077 -1.5101428e-07 -6.9688279e-08 -3.0112237e-07 -8.2232204e-08 -338.83077 0 1329100 -338.83077 -338.83077 -1.1405164e-09 2.8900552e-09 -3.9388576e-09 -2.3727468e-09 -338.83077 0 1329117 -338.83077 -338.83077 7.8429164e-10 1.3680073e-09 -3.0502328e-09 4.0351005e-09 -338.83077 0 Loop time of 35.5047 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.829654394 -338.830766744 -338.830766744 Force two-norm initial, final = 0.679284 8.46325e-12 Force max component initial, final = 0.435526 4.7935e-12 Final line search alpha, max atom move = 1 4.7935e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.079 | 32.079 | 32.079 | 0.0 | 90.35 Neigh | 1.0076 | 1.0076 | 1.0076 | 0.0 | 2.84 Comm | 0.65721 | 0.65721 | 0.65721 | 0.0 | 1.85 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.0024097 | 0.0024097 | 0.0024097 | 0.0 | 0.01 Other | | 1.758 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329117 -338.8846 -338.8846 -66.511369 382.86023 -241.19407 -341.20026 -338.8846 0 1329200 -338.88559 -338.88559 17.007235 9.8128631 25.294552 15.91429 -338.88559 0 1329300 -338.88561 -338.88561 -0.37436962 -1.36958 1.0880776 -0.84160648 -338.88561 0 1329400 -338.88561 -338.88561 -0.35549627 -0.73526992 -0.048635918 -0.28258298 -338.88561 0 1329500 -338.88561 -338.88561 -0.082974567 -0.0035639071 -0.14232827 -0.10303153 -338.88561 0 1329600 -338.88561 -338.88561 -0.04553384 0.051379676 -0.098935465 -0.08904573 -338.88561 0 1329700 -338.88561 -338.88561 -0.0017571293 -0.0048116396 0.00012542747 -0.00058517592 -338.88561 0 1329782 -338.88561 -338.88561 -2.419018e-05 -0.00037587608 -0.00033471572 0.00063802126 -338.88561 0 Loop time of 25.1591 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.884596008 -338.88560884 -338.88560884 Force two-norm initial, final = 0.683729 1.38588e-06 Force max component initial, final = 0.454716 7.57857e-07 Final line search alpha, max atom move = 1 7.57857e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.583 | 22.583 | 22.583 | 0.0 | 89.76 Neigh | 1.0676 | 1.0676 | 1.0676 | 0.0 | 4.24 Comm | 0.44758 | 0.44758 | 0.44758 | 0.0 | 1.78 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.09 Other | | 1.038 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 1329782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329782 -338.92887 -338.92887 -53.463072 370.42725 -257.71597 -273.10049 -338.92887 0 1329800 -338.92946 -338.92946 -47.972949 -47.724635 -84.193252 -12.00096 -338.92946 0 1329900 -338.92958 -338.92958 2.252048 -0.64896539 1.2764553 6.1286541 -338.92958 0 1330000 -338.92959 -338.92959 0.31689372 0.051910666 0.41642826 0.48234222 -338.92959 0 1330100 -338.92959 -338.92959 0.33308895 0.49537504 0.1896694 0.3142224 -338.92959 0 1330200 -338.92959 -338.92959 -0.018747387 -0.0089528506 0.0091006021 -0.056389911 -338.92959 0 1330300 -338.92959 -338.92959 -0.0082674403 -0.0074728214 -0.030784793 0.013455294 -338.92959 0 1330400 -338.92959 -338.92959 -0.0061182975 -0.0093849884 -0.007164122 -0.001805782 -338.92959 0 1330500 -338.92959 -338.92959 1.2423689e-06 -0.0014444319 0.0030681628 -0.0016200038 -338.92959 0 1330600 -338.92959 -338.92959 2.6652565e-05 2.9558e-05 3.1137399e-05 1.9262296e-05 -338.92959 0 1330700 -338.92959 -338.92959 1.5861566e-08 4.0813722e-08 -2.061689e-08 2.7387865e-08 -338.92959 0 1330760 -338.92959 -338.92959 2.699744e-09 5.2902852e-09 1.5456927e-09 1.2632541e-09 -338.92959 0 Loop time of 35.9848 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.928868582 -338.929585846 -338.929585846 Force two-norm initial, final = 0.633885 7.95561e-12 Force max component initial, final = 0.439906 6.27961e-12 Final line search alpha, max atom move = 1 6.27961e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.305 | 33.305 | 33.305 | 0.0 | 92.55 Neigh | 0.51845 | 0.51845 | 0.51845 | 0.0 | 1.44 Comm | 0.59832 | 0.59832 | 0.59832 | 0.0 | 1.66 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 0.01 Other | | 1.56 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 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 : 1330760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330760 -338.95525 -338.95525 -31.167044 331.29751 -261.70198 -163.09667 -338.95525 0 1330800 -338.95556 -338.95556 -0.78684124 -4.9355061 -5.0675832 7.6425657 -338.95556 0 1330900 -338.95558 -338.95558 0.33881034 -0.27483345 0.13789169 1.1533728 -338.95558 0 1331000 -338.95558 -338.95558 -0.36086719 0.11414716 -0.65010089 -0.54664784 -338.95558 0 1331100 -338.95558 -338.95558 0.11097394 0.2143801 -0.096978353 0.21552006 -338.95558 0 1331200 -338.95558 -338.95558 -0.045454101 -0.04726296 0.0083163111 -0.097415653 -338.95558 0 1331300 -338.95558 -338.95558 -0.014357539 0.0065835761 -0.051994277 0.0023380822 -338.95558 0 1331400 -338.95558 -338.95558 -0.00045995556 -0.0011273782 -0.00016679375 -8.569474e-05 -338.95558 0 1331500 -338.95558 -338.95558 -3.3913997e-07 -8.3441948e-06 8.9422604e-06 -1.6154855e-06 -338.95558 0 1331600 -338.95558 -338.95558 2.82598e-09 8.171542e-09 6.7059873e-09 -6.3995893e-09 -338.95558 0 1331605 -338.95558 -338.95558 -3.4140392e-09 -5.7121308e-09 -5.8168359e-09 1.2868492e-09 -338.95558 0 Loop time of 31.1731 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955249784 -338.955579662 -338.955579662 Force two-norm initial, final = 0.540705 1.3254e-11 Force max component initial, final = 0.393401 6.90882e-12 Final line search alpha, max atom move = 1 6.90882e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 92.19 Neigh | 0.49017 | 0.49017 | 0.49017 | 0.0 | 1.57 Comm | 0.61629 | 0.61629 | 0.61629 | 0.0 | 1.98 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.01 Other | | 1.326 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331605 -338.9573 -338.9573 -1.8050843 267.80585 -258.97968 -14.241415 -338.9573 0 1331700 -338.95741 -338.95741 -1.920103 0.57267602 -1.2365896 -5.0963954 -338.95741 0 1331800 -338.95741 -338.95741 -0.30175746 -0.89763366 -0.41904301 0.4114043 -338.95741 0 1331900 -338.95741 -338.95741 0.026758698 -0.097932234 0.09965726 0.078551066 -338.95741 0 1332000 -338.95741 -338.95741 -0.20995689 -0.55765642 0.11060256 -0.18281681 -338.95741 0 1332100 -338.95741 -338.95741 0.015181064 0.021479279 0.028144565 -0.0040806529 -338.95741 0 1332200 -338.95741 -338.95741 -0.011006874 -0.010905687 -0.011017903 -0.01109703 -338.95741 0 1332288 -338.95741 -338.95741 -0.00033215529 -0.0015925571 -0.0014291929 0.0020252841 -338.95741 0 Loop time of 24.9291 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 = -338.957303234 -338.957406658 -338.957406658 Force two-norm initial, final = 0.443027 3.61871e-06 Force max component initial, final = 0.317994 2.40481e-06 Final line search alpha, max atom move = 1 2.40481e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.349 | 23.349 | 23.349 | 0.0 | 93.66 Neigh | 0.14139 | 0.14139 | 0.14139 | 0.0 | 0.57 Comm | 0.34485 | 0.34485 | 0.34485 | 0.0 | 1.38 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.01 Other | | 1.092 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332288 -338.93069 -338.93069 34.386583 179.38752 -240.9342 164.70643 -338.93069 0 1332300 -338.93091 -338.93091 -12.414689 -41.467519 -1.6872813 5.9107335 -338.93091 0 1332400 -338.93096 -338.93096 -1.6580418 0.36605676 0.30119245 -5.6413748 -338.93096 0 1332500 -338.93096 -338.93096 -1.0591988 -0.084807322 -1.6649366 -1.4278524 -338.93096 0 1332600 -338.93096 -338.93096 -0.56958674 -0.15651518 -1.0638982 -0.4883468 -338.93096 0 1332700 -338.93096 -338.93096 0.45306147 0.75503516 0.36342931 0.24071995 -338.93096 0 1332800 -338.93096 -338.93096 0.39214976 0.49878872 0.091314338 0.58634621 -338.93096 0 1332900 -338.93096 -338.93096 -0.032351028 -0.15778783 -0.072077739 0.13281249 -338.93096 0 1333000 -338.93096 -338.93096 0.0043178056 0.002131536 -0.014963502 0.025785382 -338.93096 0 1333100 -338.93096 -338.93096 -0.0012191128 -0.001480764 -0.00110657 -0.0010700045 -338.93096 0 1333200 -338.93096 -338.93096 1.0223362e-05 -6.9204073e-06 2.0795831e-05 1.6794664e-05 -338.93096 0 1333300 -338.93096 -338.93096 5.264148e-08 1.0249295e-08 1.6973723e-07 -2.2062082e-08 -338.93096 0 1333355 -338.93096 -338.93096 -3.2182388e-08 -8.9274916e-08 -2.6051817e-08 1.8779569e-08 -338.93096 0 Loop time of 39.0328 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.93068729 -338.93096465 -338.93096465 Force two-norm initial, final = 0.411373 1.15599e-10 Force max component initial, final = 0.286081 1.0599e-10 Final line search alpha, max atom move = 1 1.0599e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.457 | 36.457 | 36.457 | 0.0 | 93.40 Neigh | 0.25737 | 0.25737 | 0.25737 | 0.0 | 0.66 Comm | 0.57579 | 0.57579 | 0.57579 | 0.0 | 1.48 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.043532 | 0.043532 | 0.043532 | 0.0 | 0.11 Other | | 1.699 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333355 -338.87429 -338.87429 69.416501 73.127261 -216.77555 351.89779 -338.87429 0 1333400 -338.87523 -338.87523 3.283546 25.086059 13.776111 -29.011532 -338.87523 0 1333500 -338.87527 -338.87527 -2.0833817 -4.6031638 -1.6755974 0.028615998 -338.87527 0 1333600 -338.87527 -338.87527 0.10847936 -0.98132377 0.28831095 1.0184509 -338.87527 0 1333700 -338.87527 -338.87527 0.11071708 -0.025827813 0.078621157 0.27935791 -338.87527 0 1333800 -338.87527 -338.87527 -0.016247598 0.022640822 0.0024673188 -0.073850935 -338.87527 0 1333900 -338.87527 -338.87527 -0.0017523751 -0.02746323 0.004213062 0.017993043 -338.87527 0 1334000 -338.87527 -338.87527 -0.041690114 -0.059640239 -0.058862034 -0.0065680676 -338.87527 0 1334100 -338.87527 -338.87527 0.0012068526 -0.0037167585 -0.022943226 0.030280542 -338.87527 0 1334200 -338.87527 -338.87527 -4.2746605e-07 3.3354314e-06 3.4701189e-06 -8.0879485e-06 -338.87527 0 1334278 -338.87527 -338.87527 3.4160036e-08 3.2560754e-08 5.0376348e-08 1.9543007e-08 -338.87527 0 Loop time of 33.9576 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 = -338.874292723 -338.875273831 -338.875273831 Force two-norm initial, final = 0.514264 1.28975e-10 Force max component initial, final = 0.417857 5.98352e-11 Final line search alpha, max atom move = 1 5.98352e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.186 | 31.186 | 31.186 | 0.0 | 91.84 Neigh | 0.5241 | 0.5241 | 0.5241 | 0.0 | 1.54 Comm | 0.69348 | 0.69348 | 0.69348 | 0.0 | 2.04 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 0.01 Other | | 1.551 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334278 -338.79054 -338.79054 104.29677 -34.205567 -184.32349 531.41937 -338.79054 0 1334300 -338.79242 -338.79242 13.535278 33.340858 -6.3133311 13.578308 -338.79242 0 1334400 -338.79264 -338.79264 1.5533441 0.021121884 0.80519835 3.8337121 -338.79264 0 1334500 -338.79265 -338.79265 1.5195393 2.1659531 1.033934 1.3587309 -338.79265 0 1334600 -338.79265 -338.79265 0.11684899 1.0205045 -1.345382 0.67542446 -338.79265 0 1334700 -338.79265 -338.79265 -0.040282652 -0.10239522 -0.15404776 0.13559502 -338.79265 0 1334800 -338.79265 -338.79265 -0.0042578153 -0.0044234372 -0.0018796384 -0.0064703702 -338.79265 0 1334900 -338.79265 -338.79265 -0.0014777909 -5.4731485e-06 -0.0023023244 -0.0021255752 -338.79265 0 1335000 -338.79265 -338.79265 -2.2493056e-07 4.323207e-07 -5.1688115e-08 -1.0554243e-06 -338.79265 0 1335051 -338.79265 -338.79265 -1.8725343e-08 1.2417049e-07 1.2937338e-07 -3.097199e-07 -338.79265 0 Loop time of 28.5671 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.79053613 -338.7926536 -338.7926536 Force two-norm initial, final = 0.695483 5.14329e-10 Force max component initial, final = 0.631088 3.67742e-10 Final line search alpha, max atom move = 1 3.67742e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.277 | 26.277 | 26.277 | 0.0 | 91.98 Neigh | 0.4284 | 0.4284 | 0.4284 | 0.0 | 1.50 Comm | 0.57093 | 0.57093 | 0.57093 | 0.0 | 2.00 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 1.289 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335051 -338.68487 -338.68487 133.27901 -134.14784 -150.45079 684.43566 -338.68487 0 1335100 -338.6881 -338.6881 -18.020285 -3.0383688 -19.654612 -31.367873 -338.6881 0 1335200 -338.68825 -338.68825 1.3221141 0.68415465 1.7833284 1.4988592 -338.68825 0 1335300 -338.68825 -338.68825 -0.80104841 -0.35889875 -2.5043347 0.46008819 -338.68825 0 1335400 -338.68826 -338.68826 0.83078379 1.3499567 0.49054702 0.65184759 -338.68826 0 1335500 -338.68826 -338.68826 0.069575388 0.11046442 0.066200326 0.03206142 -338.68826 0 1335600 -338.68826 -338.68826 -0.0039980799 0.052116721 -0.042553938 -0.021557023 -338.68826 0 1335643 -338.68826 -338.68826 0.0028019423 0.030050291 0.0014514504 -0.023095914 -338.68826 0 Loop time of 22.4111 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.684867448 -338.688255189 -338.688255189 Force two-norm initial, final = 0.881229 6.04511e-05 Force max component initial, final = 0.812924 3.57042e-05 Final line search alpha, max atom move = 1 3.57042e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.276 | 20.276 | 20.276 | 0.0 | 90.47 Neigh | 0.71384 | 0.71384 | 0.71384 | 0.0 | 3.19 Comm | 0.4178 | 0.4178 | 0.4178 | 0.0 | 1.86 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.042472 | 0.042472 | 0.042472 | 0.0 | 0.19 Other | | 0.961 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1335643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335643 -338.56451 -338.56451 155.11517 -213.92063 -118.25706 797.52318 -338.56451 0 1335700 -338.56884 -338.56884 -2.2435465 -17.870886 -14.281876 25.422123 -338.56884 0 1335800 -338.56895 -338.56895 0.13173514 2.2937328 -0.30521532 -1.593312 -338.56895 0 1335900 -338.56895 -338.56895 -0.86024724 -0.054353092 -0.21765215 -2.3087365 -338.56895 0 1336000 -338.56895 -338.56895 0.095647746 0.089756079 0.1477723 0.049414863 -338.56895 0 1336100 -338.56895 -338.56895 -0.062609505 -0.052213102 -0.052404133 -0.083211281 -338.56895 0 1336200 -338.56895 -338.56895 0.01025512 0.049708532 -0.026523772 0.0075806005 -338.56895 0 1336300 -338.56895 -338.56895 0.0024860267 0.017016181 -0.018613811 0.0090557108 -338.56895 0 1336334 -338.56895 -338.56895 0.011849098 0.019756257 0.0047987748 0.010992262 -338.56895 0 Loop time of 25.7741 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.564507466 -338.568947349 -338.568947349 Force two-norm initial, final = 1.02939 3.32948e-05 Force max component initial, final = 0.947424 2.34803e-05 Final line search alpha, max atom move = 1 2.34803e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.33 | 23.33 | 23.33 | 0.0 | 90.52 Neigh | 0.79939 | 0.79939 | 0.79939 | 0.0 | 3.10 Comm | 0.47935 | 0.47935 | 0.47935 | 0.0 | 1.86 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 1.163 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1336334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336334 -338.4371 -338.4371 165.16855 -275.91681 -90.05086 861.47332 -338.4371 0 1336400 -338.44198 -338.44198 16.277534 -0.78632603 44.820415 4.7985135 -338.44198 0 1336500 -338.44211 -338.44211 -2.6683075 -2.3235155 -1.8158034 -3.8656036 -338.44211 0 1336600 -338.44212 -338.44212 -1.0609445 -0.26522211 -1.6074403 -1.3101712 -338.44212 0 1336700 -338.44212 -338.44212 0.071960274 0.075120151 -0.22729415 0.36805482 -338.44212 0 1336800 -338.44212 -338.44212 -0.037398457 -0.1883799 -0.054205102 0.13038963 -338.44212 0 1336900 -338.44212 -338.44212 -0.0045361469 0.0089323762 -0.0049280541 -0.017612763 -338.44212 0 1337000 -338.44212 -338.44212 0.014156201 0.010864387 0.042029778 -0.010425562 -338.44212 0 1337100 -338.44212 -338.44212 3.6797586e-06 -0.00023259622 0.00029829509 -5.4659587e-05 -338.44212 0 1337200 -338.44212 -338.44212 -3.9548042e-08 -1.1575526e-07 -3.80074e-07 3.7718514e-07 -338.44212 0 1337300 -338.44212 -338.44212 3.2552319e-09 -2.8971304e-08 -3.0396546e-10 3.9040965e-08 -338.44212 0 1337332 -338.44212 -338.44212 1.6619221e-09 -2.0744843e-09 2.5617225e-09 4.4985281e-09 -338.44212 0 Loop time of 37.5601 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.437100741 -338.442115711 -338.442115711 Force two-norm initial, final = 1.12065 7.21846e-12 Force max component initial, final = 1.02363 5.34408e-12 Final line search alpha, max atom move = 1 5.34408e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.768 | 33.768 | 33.768 | 0.0 | 89.90 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 3.44 Comm | 0.7081 | 0.7081 | 0.7081 | 0.0 | 1.89 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.00 Modify | 0.0026426 | 0.0026426 | 0.0026426 | 0.0 | 0.01 Other | | 1.788 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 115 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 : 1337332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337332 -338.3097 -338.3097 168.50975 -310.69261 -64.596411 880.81828 -338.3097 0 1337400 -338.31466 -338.31466 13.757616 23.361206 5.6649278 12.246714 -338.31466 0 1337500 -338.31477 -338.31477 0.52437432 1.6199399 0.044451117 -0.091268032 -338.31477 0 1337600 -338.31477 -338.31477 -0.042025134 -0.73392826 -1.2289662 1.836819 -338.31477 0 1337700 -338.31477 -338.31477 0.082827932 0.26432268 -0.21198891 0.19615002 -338.31477 0 1337800 -338.31477 -338.31477 0.24475512 0.20083525 0.26736158 0.26606853 -338.31477 0 1337900 -338.31477 -338.31477 0.069180835 0.065589864 0.023950522 0.11800212 -338.31477 0 1338000 -338.31477 -338.31477 0.12981494 0.092180534 0.1029736 0.19429069 -338.31477 0 1338100 -338.31477 -338.31477 0.038124713 0.012411882 0.093087146 0.008875111 -338.31477 0 1338200 -338.31477 -338.31477 0.015494969 0.042419991 0.012745423 -0.0086805052 -338.31477 0 1338300 -338.31477 -338.31477 -0.017808256 -0.0035810946 -0.0092802673 -0.040563406 -338.31477 0 1338400 -338.31477 -338.31477 0.00018529075 0.00024542817 0.00012374945 0.00018669464 -338.31477 0 1338500 -338.31477 -338.31477 1.8152234e-06 2.0402194e-06 1.9692649e-06 1.436186e-06 -338.31477 0 1338529 -338.31477 -338.31477 7.7028604e-09 -1.0333456e-08 3.4427949e-08 -9.8591242e-10 -338.31477 0 Loop time of 44.3326 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.309699466 -338.314767898 -338.314767898 Force two-norm initial, final = 1.15286 2.97667e-10 Force max component initial, final = 1.04688 6.28468e-11 Final line search alpha, max atom move = 1 6.28468e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.62 | 40.62 | 40.62 | 0.0 | 91.63 Neigh | 0.89632 | 0.89632 | 0.89632 | 0.0 | 2.02 Comm | 0.77659 | 0.77659 | 0.77659 | 0.0 | 1.75 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.043861 | 0.043861 | 0.043861 | 0.0 | 0.10 Other | | 1.995 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1338529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338529 -338.18832 -338.18832 164.01739 -319.85064 -43.218193 855.12101 -338.18832 0 1338600 -338.19282 -338.19282 -38.396256 -43.911338 -86.446373 15.168942 -338.19282 0 1338700 -338.19296 -338.19296 -0.27888552 -0.11080877 -0.26457042 -0.46127735 -338.19296 0 1338800 -338.19296 -338.19296 -0.55771694 0.28008056 -1.9495948 -0.0036365246 -338.19296 0 1338900 -338.19296 -338.19296 -0.26865016 -0.088734963 -0.59994084 -0.11727468 -338.19296 0 1339000 -338.19296 -338.19296 -0.06061915 -0.044781545 -0.038629748 -0.098446157 -338.19296 0 1339100 -338.19296 -338.19296 0.12755887 0.24425397 0.063516639 0.074906006 -338.19296 0 1339200 -338.19296 -338.19296 -0.0019453276 0.0052022246 -0.0060147253 -0.0050234822 -338.19296 0 1339203 -338.19296 -338.19296 -0.0047270818 -0.0064415879 -0.005974961 -0.0017646965 -338.19296 0 Loop time of 25.5596 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.188315906 -338.192964925 -338.192964925 Force two-norm initial, final = 1.12449 1.11243e-05 Force max component initial, final = 1.01661 7.66214e-06 Final line search alpha, max atom move = 1 7.66214e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.955 | 22.955 | 22.955 | 0.0 | 89.81 Neigh | 0.9883 | 0.9883 | 0.9883 | 0.0 | 3.87 Comm | 0.4654 | 0.4654 | 0.4654 | 0.0 | 1.82 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.01 Other | | 1.149 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1339203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339203 -338.23467 -338.23467 -54.739276 8.0871248 114.55594 -286.86089 -338.23467 0 1339300 -338.2352 -338.2352 8.637322 4.1400376 7.6598615 14.112067 -338.2352 0 1339400 -338.23521 -338.23521 1.4381959 2.001865 3.1259755 -0.81325273 -338.23521 0 1339500 -338.23521 -338.23521 0.58514972 0.44031476 1.5744794 -0.25934495 -338.23521 0 1339600 -338.23521 -338.23521 -0.0093968304 0.068399819 -0.0034253823 -0.093164928 -338.23521 0 1339700 -338.23521 -338.23521 0.024117427 0.055343194 0.034484155 -0.017475069 -338.23521 0 1339800 -338.23521 -338.23521 0.007670296 0.0040564172 0.00079701595 0.018157455 -338.23521 0 1339900 -338.23521 -338.23521 -0.0033802078 -0.00586451 -0.003256098 -0.0010200154 -338.23521 0 1340000 -338.23521 -338.23521 0.0002399377 0.00025022532 0.00043290598 3.6681792e-05 -338.23521 0 1340100 -338.23521 -338.23521 3.2839977e-09 -3.8155514e-09 -1.36817e-08 2.7349244e-08 -338.23521 0 1340119 -338.23521 -338.23521 -1.2198288e-07 -1.0804534e-07 -6.6154001e-08 -1.917493e-07 -338.23521 0 Loop time of 34.6704 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.234672291 -338.235211767 -338.235211767 Force two-norm initial, final = 0.379701 2.95966e-10 Force max component initial, final = 0.341127 2.28037e-10 Final line search alpha, max atom move = 1 2.28037e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.124 | 31.124 | 31.124 | 0.0 | 89.77 Neigh | 1.415 | 1.415 | 1.415 | 0.0 | 4.08 Comm | 0.58961 | 0.58961 | 0.58961 | 0.0 | 1.70 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.01 Other | | 1.539 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1340119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340119 -338.12285 -338.12285 146.20843 -314.14641 -14.831241 767.60294 -338.12285 0 1340200 -338.12651 -338.12651 5.7409473 15.672064 9.4316051 -7.8808271 -338.12651 0 1340300 -338.12655 -338.12655 -2.9807211 -4.2591135 -3.7856319 -0.89741793 -338.12655 0 1340400 -338.12655 -338.12655 1.5024383 2.8363546 -1.013787 2.6847474 -338.12655 0 1340500 -338.12656 -338.12656 0.22056235 0.45796536 0.057714093 0.14600761 -338.12656 0 1340600 -338.12656 -338.12656 -0.032082687 -0.02246307 -0.014466349 -0.059318643 -338.12656 0 1340700 -338.12656 -338.12656 -0.028773713 -0.022765376 -0.030314492 -0.033241272 -338.12656 0 1340800 -338.12656 -338.12656 -0.014160934 -0.0089139352 -0.016620339 -0.016948528 -338.12656 0 1340900 -338.12656 -338.12656 0.0014141887 0.0038574511 0.0017078588 -0.0013227439 -338.12656 0 1341000 -338.12656 -338.12656 5.6724417e-05 -6.0815079e-05 0.00033012974 -9.9141414e-05 -338.12656 0 1341071 -338.12656 -338.12656 4.5996296e-06 1.4938006e-05 -5.1124499e-06 3.9733327e-06 -338.12656 0 Loop time of 35.6457 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.122854763 -338.126555254 -338.126555254 Force two-norm initial, final = 1.01955 1.98733e-08 Force max component initial, final = 0.912727 1.77708e-08 Final line search alpha, max atom move = 1 1.77708e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.418 | 32.418 | 32.418 | 0.0 | 90.95 Neigh | 1.0396 | 1.0396 | 1.0396 | 0.0 | 2.92 Comm | 0.71294 | 0.71294 | 0.71294 | 0.0 | 2.00 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0025096 | 0.0025096 | 0.0025096 | 0.0 | 0.01 Other | | 1.472 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 98 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 : 1341071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341071 -338.02846 -338.02846 126.88476 -286.70486 -8.1252547 675.48439 -338.02846 0 1341100 -338.0311 -338.0311 10.158795 5.6999636 10.822738 13.953683 -338.0311 0 1341200 -338.03129 -338.03129 -0.33828255 -7.9501583 5.1057828 1.8295279 -338.03129 0 1341300 -338.03129 -338.03129 -0.41133423 -0.81428561 -1.1751646 0.75544757 -338.03129 0 1341400 -338.03129 -338.03129 0.16621938 1.2346362 -0.54710172 -0.1888763 -338.03129 0 1341500 -338.03129 -338.03129 -0.050766457 -0.060182073 -0.082032329 -0.010084968 -338.03129 0 1341600 -338.03129 -338.03129 0.0050268198 0.0084562814 0.013857949 -0.0072337711 -338.03129 0 1341700 -338.03129 -338.03129 -0.00080329553 0.0013879432 0.0057398875 -0.0095377173 -338.03129 0 1341800 -338.03129 -338.03129 -7.1316264e-07 1.0429621e-05 -5.6401824e-05 4.3832715e-05 -338.03129 0 1341900 -338.03129 -338.03129 1.2813847e-07 1.8238862e-07 8.1509055e-08 1.2051774e-07 -338.03129 0 1341969 -338.03129 -338.03129 -1.5992396e-08 -1.2059504e-08 -2.7251603e-08 -8.6660817e-09 -338.03129 0 Loop time of 33.7087 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.028457899 -338.031291953 -338.031291953 Force two-norm initial, final = 0.901646 5.30355e-11 Force max component initial, final = 0.803388 3.24162e-11 Final line search alpha, max atom move = 1 3.24162e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.156 | 30.156 | 30.156 | 0.0 | 89.46 Neigh | 1.3302 | 1.3302 | 1.3302 | 0.0 | 3.95 Comm | 0.55594 | 0.55594 | 0.55594 | 0.0 | 1.65 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.664 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1341969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341969 -337.95045 -337.95045 105.36723 -243.89142 -2.520444 562.51356 -337.95045 0 1342000 -337.95227 -337.95227 -10.801976 18.801964 -9.5252424 -41.682651 -337.95227 0 1342100 -337.95239 -337.95239 -0.8872791 -2.1368217 -0.49920911 -0.025806464 -337.95239 0 1342200 -337.95239 -337.95239 -0.28880343 -0.54417609 0.28916523 -0.61139944 -337.95239 0 1342300 -337.95239 -337.95239 0.53249259 1.8731042 -0.72660864 0.45098218 -337.95239 0 1342400 -337.95239 -337.95239 0.022749713 0.15428546 0.028301105 -0.11433743 -337.95239 0 1342500 -337.95239 -337.95239 -0.15994996 -0.16702845 -0.077304297 -0.23551713 -337.95239 0 1342568 -337.95239 -337.95239 0.085080612 0.096090719 0.12187197 0.037279145 -337.95239 0 Loop time of 22.0869 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.950446482 -337.952390168 -337.952390168 Force two-norm initial, final = 0.753016 0.000208014 Force max component initial, final = 0.66917 0.000144996 Final line search alpha, max atom move = 1 0.000144996 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 92.08 Neigh | 0.40977 | 0.40977 | 0.40977 | 0.0 | 1.86 Comm | 0.36804 | 0.36804 | 0.36804 | 0.0 | 1.67 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.01 Other | | 0.9697 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1342568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342568 -337.89079 -337.89079 79.552564 -191.49911 -0.026221221 430.18302 -337.89079 0 1342600 -337.89185 -337.89185 5.5824634 4.5819193 3.3974987 8.7679723 -337.89185 0 1342700 -337.89193 -337.89193 -3.6473631 -0.31037387 -7.5618516 -3.0698639 -337.89193 0 1342800 -337.89193 -337.89193 -0.27409591 -1.1440463 0.31163663 0.010121962 -337.89193 0 1342900 -337.89193 -337.89193 0.054984837 0.23350477 -0.19251297 0.1239627 -337.89193 0 1343000 -337.89193 -337.89193 0.13095331 0.091248997 0.014072293 0.28753864 -337.89193 0 1343100 -337.89193 -337.89193 -0.060029579 -0.031126175 -0.051345972 -0.09761659 -337.89193 0 1343200 -337.89193 -337.89193 0.025127751 6.6217568e-05 0.014188458 0.061128579 -337.89193 0 1343300 -337.89193 -337.89193 -8.1360102e-05 0.0013653256 0.0012260648 -0.0028354707 -337.89193 0 1343400 -337.89193 -337.89193 -1.3744039e-05 -1.4400135e-05 -1.5231788e-05 -1.1600196e-05 -337.89193 0 1343458 -337.89193 -337.89193 -5.0418853e-09 1.5329839e-08 -6.9619976e-09 -2.3493497e-08 -337.89193 0 Loop time of 32.7224 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.890787882 -337.89192767 -337.89192767 Force two-norm initial, final = 0.578291 4.28691e-11 Force max component initial, final = 0.511842 2.79511e-11 Final line search alpha, max atom move = 1 2.79511e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.251 | 30.251 | 30.251 | 0.0 | 92.45 Neigh | 0.39783 | 0.39783 | 0.39783 | 0.0 | 1.22 Comm | 0.60778 | 0.60778 | 0.60778 | 0.0 | 1.86 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.018691 | 0.018691 | 0.018691 | 0.0 | 0.06 Other | | 1.446 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1343458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343458 -337.85081 -337.85081 53.858761 -128.36659 0.79224041 289.15063 -337.85081 0 1343500 -337.8513 -337.8513 -6.0321298 -1.8543517 9.9563396 -26.198377 -337.8513 0 1343600 -337.85133 -337.85133 -0.37120211 -4.7966102 0.8542496 2.8287543 -337.85133 0 1343700 -337.85133 -337.85133 0.086466044 1.210197 0.36015797 -1.3109569 -337.85133 0 1343800 -337.85133 -337.85133 -0.86826721 -1.2953066 -0.58572943 -0.72376557 -337.85133 0 1343900 -337.85133 -337.85133 -0.16416596 -0.14221932 -0.27858988 -0.071688683 -337.85133 0 1344000 -337.85133 -337.85133 -0.41878645 -0.72910114 -0.24976063 -0.27749756 -337.85133 0 1344100 -337.85133 -337.85133 -0.001933775 0.040289402 0.001981611 -0.048072338 -337.85133 0 1344192 -337.85133 -337.85133 0.0022679142 0.0059147921 -0.0011758264 0.002064777 -337.85133 0 Loop time of 27.5043 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 = -337.850810853 -337.851329095 -337.851329095 Force two-norm initial, final = 0.388614 1.23579e-05 Force max component initial, final = 0.344087 7.03982e-06 Final line search alpha, max atom move = 1 7.03982e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.062 | 25.062 | 25.062 | 0.0 | 91.12 Neigh | 0.78108 | 0.78108 | 0.78108 | 0.0 | 2.84 Comm | 0.53421 | 0.53421 | 0.53421 | 0.0 | 1.94 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.05914 | 0.05914 | 0.05914 | 0.0 | 0.22 Other | | 1.067 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 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 : 1344192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344192 -337.83132 -337.83132 25.294008 -64.663609 0.57295467 139.97268 -337.83132 0 1344200 -337.83141 -337.83141 -8.2725623 16.602549 -3.1957585 -38.224478 -337.83141 0 1344300 -337.83145 -337.83145 -3.105516 -4.6671232 -1.69858 -2.9508448 -337.83145 0 1344400 -337.83145 -337.83145 -1.4193386 -0.13086956 -2.1395957 -1.9875505 -337.83145 0 1344500 -337.83145 -337.83145 0.42866064 0.87158845 -0.17828956 0.59268303 -337.83145 0 1344600 -337.83145 -337.83145 -0.066941241 -0.2313517 -0.19174409 0.22227207 -337.83145 0 1344700 -337.83145 -337.83145 -0.095732573 -0.019864559 0.091262509 -0.35859567 -337.83145 0 1344764 -337.83145 -337.83145 -0.13291112 -0.088844436 -0.13136494 -0.178524 -337.83145 0 Loop time of 21.1024 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.831323043 -337.831454215 -337.831454215 Force two-norm initial, final = 0.189786 0.000296464 Force max component initial, final = 0.166582 0.000212458 Final line search alpha, max atom move = 1 0.000212458 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 91.97 Neigh | 0.33405 | 0.33405 | 0.33405 | 0.0 | 1.58 Comm | 0.51055 | 0.51055 | 0.51055 | 0.0 | 2.42 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 0.8487 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1344764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344764 -337.83269 -337.83269 -2.5134941 2.4291103 -0.3383242 -9.6312685 -337.83269 0 1344800 -337.8327 -337.8327 1.5733334 4.2071654 1.6073513 -1.0945164 -337.8327 0 1344900 -337.8327 -337.8327 -0.46528412 1.1338625 -1.6859818 -0.84373313 -337.8327 0 1345000 -337.8327 -337.8327 -0.2090185 -0.14267076 0.043363545 -0.52774827 -337.8327 0 1345100 -337.8327 -337.8327 -0.019013631 -0.013367222 0.0084823514 -0.052156023 -337.8327 0 1345200 -337.8327 -337.8327 -0.025192397 -0.024517971 -0.031427407 -0.019631814 -337.8327 0 1345300 -337.8327 -337.8327 0.0090398264 0.0077377163 0.018992858 0.00038890439 -337.8327 0 1345400 -337.8327 -337.8327 0.0031373409 0.0059678593 0.0078621642 -0.0044180009 -337.8327 0 1345500 -337.8327 -337.8327 0.00079610659 -0.0011269721 -0.0031593632 0.0066746551 -337.8327 0 1345600 -337.8327 -337.8327 0.00021692697 2.44179e-05 0.00035932358 0.00026703942 -337.8327 0 1345700 -337.8327 -337.8327 1.8522892e-07 -8.978758e-08 8.3034244e-07 -1.8486812e-07 -337.8327 0 1345757 -337.8327 -337.8327 -2.8993958e-07 -3.8055234e-07 -4.4571807e-07 -4.3548346e-08 -337.8327 0 Loop time of 36.2396 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.832692196 -337.832703374 -337.832703374 Force two-norm initial, final = 0.0184084 8.06532e-10 Force max component initial, final = 0.0114628 5.30475e-10 Final line search alpha, max atom move = 1 5.30475e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.948 | 33.948 | 33.948 | 0.0 | 93.68 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 0.08 Comm | 0.42713 | 0.42713 | 0.42713 | 0.0 | 1.18 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.022996 | 0.022996 | 0.022996 | 0.0 | 0.06 Other | | 1.813 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1345757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345757 -337.8549 -337.8549 -30.375204 67.580571 -0.97031815 -157.73586 -337.8549 0 1345800 -337.85505 -337.85505 -4.1416199 -12.630708 4.6359163 -4.4300679 -337.85505 0 1345900 -337.85506 -337.85506 -1.6801285 -1.5839788 0.33306885 -3.7894756 -337.85506 0 1346000 -337.85506 -337.85506 -0.49612493 0.35038536 -0.2796004 -1.5591597 -337.85506 0 1346100 -337.85506 -337.85506 -0.19693481 0.049730526 -0.70374515 0.063210202 -337.85506 0 1346177 -337.85506 -337.85506 -0.022318027 0.00049247135 -0.060360769 -0.0070857837 -337.85506 0 Loop time of 15.8699 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.854901111 -337.855064289 -337.855064289 Force two-norm initial, final = 0.2111 9.66078e-05 Force max component initial, final = 0.187731 7.18363e-05 Final line search alpha, max atom move = 1 7.18363e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 90.21 Neigh | 0.50948 | 0.50948 | 0.50948 | 0.0 | 3.21 Comm | 0.23152 | 0.23152 | 0.23152 | 0.0 | 1.46 Output | 0.016555 | 0.016555 | 0.016555 | 0.0 | 0.10 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.7943 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1346177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346177 -337.89752 -337.89752 -56.348618 131.75381 -1.0045364 -299.79513 -337.89752 0 1346200 -337.89802 -337.89802 -2.5090484 -3.0890448 -0.30887033 -4.1292301 -337.89802 0 1346300 -337.89808 -337.89808 -0.88729777 -2.3987648 -0.097688831 -0.16543966 -337.89808 0 1346400 -337.89809 -337.89809 -0.2397152 1.3198678 -0.52954176 -1.5094716 -337.89809 0 1346500 -337.89809 -337.89809 0.4254283 0.63583534 -0.39276679 1.0332164 -337.89809 0 1346600 -337.89809 -337.89809 0.015829297 0.04042116 -0.10860375 0.11567048 -337.89809 0 1346700 -337.89809 -337.89809 0.0094520675 0.0050829561 -0.0047950608 0.028068307 -337.89809 0 1346800 -337.89809 -337.89809 0.011371515 0.010111432 0.016940055 0.007063057 -337.89809 0 1346900 -337.89809 -337.89809 -1.5562925e-05 0.0015351277 -0.0021792273 0.0005974108 -337.89809 0 1347000 -337.89809 -337.89809 1.372644e-05 1.3099731e-05 1.3320724e-05 1.4758866e-05 -337.89809 0 1347100 -337.89809 -337.89809 4.4733273e-08 2.8536752e-08 5.9369181e-08 4.6293885e-08 -337.89809 0 1347200 -337.89809 -337.89809 -9.3468621e-09 -1.6242218e-08 2.7035852e-09 -1.4501954e-08 -337.89809 0 1347280 -337.89809 -337.89809 -2.7570474e-09 3.7572274e-09 -8.2169105e-09 -3.811459e-09 -337.89809 0 Loop time of 40.8843 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.897515789 -337.898086024 -337.898086024 Force two-norm initial, final = 0.402205 1.93153e-11 Force max component initial, final = 0.356784 9.77824e-12 Final line search alpha, max atom move = 1 9.77824e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.992 | 37.992 | 37.992 | 0.0 | 92.93 Neigh | 0.54404 | 0.54404 | 0.54404 | 0.0 | 1.33 Comm | 0.57269 | 0.57269 | 0.57269 | 0.0 | 1.40 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.01 Other | | 1.772 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347280 -337.95964 -337.95964 -79.333557 192.15145 1.2731928 -431.42531 -337.95964 0 1347300 -337.96065 -337.96065 -5.495142 -32.894631 6.0949113 10.314293 -337.96065 0 1347400 -337.96083 -337.96083 1.6915069 2.9704522 6.9492176 -4.8451492 -337.96083 0 1347500 -337.96084 -337.96084 -1.2037211 -1.2660645 -1.0934756 -1.2516232 -337.96084 0 1347600 -337.96084 -337.96084 1.0092156 -0.8279854 2.215756 1.6398763 -337.96084 0 1347700 -337.96084 -337.96084 0.093643115 -0.21169242 0.20371613 0.28890564 -337.96084 0 1347800 -337.96084 -337.96084 0.0021045012 -0.0015326221 0.036078139 -0.028232013 -337.96084 0 1347882 -337.96084 -337.96084 0.0016884206 -0.016542362 -0.013372994 0.034980618 -337.96084 0 Loop time of 23.0397 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.959644557 -337.960838915 -337.960838915 Force two-norm initial, final = 0.579946 4.90215e-05 Force max component initial, final = 0.513383 4.16291e-05 Final line search alpha, max atom move = 1 4.16291e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.523 | 20.523 | 20.523 | 0.0 | 89.08 Neigh | 1.0446 | 1.0446 | 1.0446 | 0.0 | 4.53 Comm | 0.2895 | 0.2895 | 0.2895 | 0.0 | 1.26 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 1.181 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1347882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347882 -338.03987 -338.03987 -102.44339 240.29308 3.8277443 -551.451 -338.03987 0 1347900 -338.04154 -338.04154 24.890165 37.592141 27.970438 9.1079162 -338.04154 0 1348000 -338.04184 -338.04184 1.1863524 0.22992061 1.2352159 2.0939208 -338.04184 0 1348100 -338.04185 -338.04185 -0.56256123 -1.0539294 0.019743271 -0.65349753 -338.04185 0 1348200 -338.04185 -338.04185 0.0055246923 0.41977215 -0.94217108 0.53897301 -338.04185 0 1348300 -338.04185 -338.04185 -0.061347313 -0.065202181 -0.12367616 0.0048363979 -338.04185 0 1348400 -338.04185 -338.04185 -0.10240854 -0.046656915 -0.09261428 -0.16795443 -338.04185 0 1348500 -338.04185 -338.04185 -0.035208249 0.0074459421 -0.063243874 -0.049826815 -338.04185 0 1348513 -338.04185 -338.04185 0.058659116 0.024284533 0.051354867 0.10033795 -338.04185 0 Loop time of 23.6859 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 = -338.039868687 -338.041846118 -338.041846118 Force two-norm initial, final = 0.738752 0.000167603 Force max component initial, final = 0.656114 0.000119394 Final line search alpha, max atom move = 1 0.000119394 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 92.17 Neigh | 0.61746 | 0.61746 | 0.61746 | 0.0 | 2.61 Comm | 0.30447 | 0.30447 | 0.30447 | 0.0 | 1.29 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.01 Other | | 0.9306 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1348513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348513 -338.1361 -338.1361 -122.69212 276.5085 8.7082097 -653.29306 -338.1361 0 1348600 -338.13882 -338.13882 14.140098 2.3561723 41.993581 -1.9294612 -338.13882 0 1348700 -338.13892 -338.13892 -1.3420102 4.9932916 -4.173128 -4.8461943 -338.13892 0 1348800 -338.13892 -338.13892 1.7298234 4.1200897 1.0904201 -0.021039715 -338.13892 0 1348900 -338.13893 -338.13893 0.28445981 0.60575726 0.55883024 -0.31120808 -338.13893 0 1349000 -338.13893 -338.13893 -0.70669204 -0.61250668 -1.4206657 -0.08690376 -338.13893 0 1349100 -338.13893 -338.13893 -0.18994991 -0.024989924 -0.50688901 -0.03797079 -338.13893 0 1349200 -338.13893 -338.13893 0.017555836 -0.016593164 0.017999157 0.051261515 -338.13893 0 1349300 -338.13893 -338.13893 0.0075761992 0.0074061465 0.0057699596 0.0095524915 -338.13893 0 1349400 -338.13893 -338.13893 -0.0012182338 -0.002843286 -0.0014240972 0.00061268184 -338.13893 0 1349500 -338.13893 -338.13893 0.0022070544 0.0065492416 0.0017232524 -0.0016513308 -338.13893 0 1349587 -338.13893 -338.13893 -1.5680358e-06 -1.22969e-06 2.1277586e-05 -2.4752003e-05 -338.13893 0 Loop time of 41.03 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.136101713 -338.138925404 -338.138925404 Force two-norm initial, final = 0.871521 8.08952e-07 Force max component initial, final = 0.777141 2.22863e-07 Final line search alpha, max atom move = 1 2.22863e-07 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.657 | 36.657 | 36.657 | 0.0 | 89.34 Neigh | 1.665 | 1.665 | 1.665 | 0.0 | 4.06 Comm | 0.78505 | 0.78505 | 0.78505 | 0.0 | 1.91 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 0.01 Other | | 1.92 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349587 -338.24539 -338.24539 -139.22657 298.49917 16.445774 -732.62466 -338.24539 0 1349600 -338.24817 -338.24817 -33.981625 47.32938 -104.2637 -45.010557 -338.24817 0 1349700 -338.24896 -338.24896 -12.576187 -20.686428 -18.786431 1.744299 -338.24896 0 1349800 -338.24901 -338.24901 1.6805482 4.4777315 -0.60127386 1.1651871 -338.24901 0 1349900 -338.24901 -338.24901 -0.91168337 0.81042279 -2.4688738 -1.0765991 -338.24901 0 1350000 -338.24901 -338.24901 -0.16217318 -0.024156128 -0.51487441 0.052511003 -338.24901 0 1350100 -338.24901 -338.24901 -0.26412513 0.063476358 -0.36286251 -0.49298923 -338.24901 0 1350200 -338.24901 -338.24901 -0.061498462 -0.038903153 0.05875785 -0.20435008 -338.24901 0 1350300 -338.24901 -338.24901 -0.50789945 -0.59432914 -0.37661818 -0.55275103 -338.24901 0 1350400 -338.24901 -338.24901 -0.13434045 -0.19344061 -0.069996966 -0.13958378 -338.24901 0 1350500 -338.24901 -338.24901 -0.013007338 -0.040031723 -0.0084077917 0.0094175002 -338.24901 0 1350600 -338.24901 -338.24901 0.0079137989 0.011931495 0.011688722 0.00012117964 -338.24901 0 1350700 -338.24901 -338.24901 1.1391944e-05 -0.00098571634 -0.00063641738 0.0016563096 -338.24901 0 1350800 -338.24901 -338.24901 -3.806872e-08 -1.1254631e-06 2.9714794e-06 -1.9602224e-06 -338.24901 0 1350880 -338.24901 -338.24901 8.2254559e-09 8.0777617e-09 1.0761904e-08 5.8367013e-09 -338.24901 0 Loop time of 48.6851 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.245391965 -338.249014586 -338.249014586 Force two-norm initial, final = 0.972368 1.97699e-11 Force max component initial, final = 0.871321 1.27972e-11 Final line search alpha, max atom move = 1 1.27972e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.32 | 44.32 | 44.32 | 0.0 | 91.03 Neigh | 1.2238 | 1.2238 | 1.2238 | 0.0 | 2.51 Comm | 0.87017 | 0.87017 | 0.87017 | 0.0 | 1.79 Output | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.00 Modify | 0.0034106 | 0.0034106 | 0.0034106 | 0.0 | 0.01 Other | | 2.267 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1350880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350880 -338.36382 -338.36382 -146.97062 305.93543 29.709586 -776.55686 -338.36382 0 1350900 -338.36729 -338.36729 11.656836 -24.408327 49.641523 9.7373134 -338.36729 0 1351000 -338.368 -338.368 7.1063594 15.090887 11.501946 -5.2737545 -338.368 0 1351100 -338.36803 -338.36803 0.5678751 -1.5462149 -1.0820087 4.3318489 -338.36803 0 1351200 -338.36803 -338.36803 0.53528612 0.64940864 0.36410198 0.59234776 -338.36803 0 1351300 -338.36803 -338.36803 -0.040912591 -0.022549011 -0.013631603 -0.086557159 -338.36803 0 1351400 -338.36803 -338.36803 -0.054232428 -0.1400501 0.032017629 -0.054664814 -338.36803 0 1351500 -338.36803 -338.36803 -0.083197674 -0.027028931 -0.11549547 -0.10706862 -338.36803 0 1351600 -338.36803 -338.36803 0.25828019 0.18582351 0.35850195 0.23051512 -338.36803 0 1351700 -338.36803 -338.36803 0.0022679905 0.015603111 -0.057086398 0.048287258 -338.36803 0 1351800 -338.36803 -338.36803 0.012647168 0.0030321116 0.011970254 0.022939138 -338.36803 0 1351900 -338.36803 -338.36803 0.00079148456 0.00080573543 0.0013977326 0.00017098566 -338.36803 0 1351959 -338.36803 -338.36803 9.4446495e-06 0.0012711276 0.00075888775 -0.0020016814 -338.36803 0 Loop time of 40.6921 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.363820305 -338.36802613 -338.36802613 Force two-norm initial, final = 1.02714 3.00207e-06 Force max component initial, final = 0.923344 2.3805e-06 Final line search alpha, max atom move = 1 2.3805e-06 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.148 | 37.148 | 37.148 | 0.0 | 91.29 Neigh | 1.0291 | 1.0291 | 1.0291 | 0.0 | 2.53 Comm | 0.73772 | 0.73772 | 0.73772 | 0.0 | 1.81 Output | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.00 Modify | 0.0027895 | 0.0027895 | 0.0027895 | 0.0 | 0.01 Other | | 1.774 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351959 -338.48619 -338.48619 -150.54587 291.70278 45.995906 -789.3363 -338.48619 0 1352000 -338.49019 -338.49019 4.4319068 -51.264472 62.684425 1.8757666 -338.49019 0 1352100 -338.49061 -338.49061 16.764516 29.402411 33.398538 -12.507401 -338.49061 0 1352200 -338.49064 -338.49064 -2.6380661 -1.5270421 -5.1172514 -1.2699049 -338.49064 0 1352300 -338.49064 -338.49064 0.8901773 1.2381687 1.8061321 -0.37376885 -338.49064 0 1352400 -338.49065 -338.49065 0.17913846 0.17732098 0.05506458 0.30502983 -338.49065 0 1352500 -338.49065 -338.49065 -0.011648126 -0.016387802 -0.011429108 -0.0071274685 -338.49065 0 1352600 -338.49065 -338.49065 -0.0014530427 -0.0010469159 0.0080632169 -0.011375429 -338.49065 0 1352700 -338.49065 -338.49065 0.00052116405 0.0033204166 -0.00094198436 -0.0008149401 -338.49065 0 1352799 -338.49065 -338.49065 5.9097811e-08 1.2048591e-06 -9.0323428e-07 -1.2433135e-07 -338.49065 0 Loop time of 31.9705 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.486186186 -338.490645465 -338.490645465 Force two-norm initial, final = 1.03728 1.8144e-09 Force max component initial, final = 0.938302 1.43149e-09 Final line search alpha, max atom move = 1 1.43149e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.784 | 28.784 | 28.784 | 0.0 | 90.03 Neigh | 1.0879 | 1.0879 | 1.0879 | 0.0 | 3.40 Comm | 0.7294 | 0.7294 | 0.7294 | 0.0 | 2.28 Output | 0.017331 | 0.017331 | 0.017331 | 0.0 | 0.05 Modify | 0.0022509 | 0.0022509 | 0.0022509 | 0.0 | 0.01 Other | | 1.349 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 102 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352799 -338.60624 -338.60624 -146.01397 256.32967 66.155923 -760.52749 -338.60624 0 1352800 -338.60655 -338.60655 98.376598 123.93123 67.348365 103.8502 -338.60655 0 1352900 -338.61038 -338.61038 25.491114 34.201853 1.5868762 40.684612 -338.61038 0 1353000 -338.61049 -338.61049 6.4896784 12.336844 1.8258008 5.3063905 -338.61049 0 1353100 -338.6105 -338.6105 -1.8641091 -2.0261794 -1.6435199 -1.922628 -338.6105 0 1353200 -338.6105 -338.6105 -0.098722704 -0.099343487 -0.1635278 -0.033296821 -338.6105 0 1353300 -338.6105 -338.6105 -0.29435738 -0.24056885 -0.39388903 -0.24861428 -338.6105 0 1353381 -338.6105 -338.6105 -0.015696967 -0.019293235 -0.017236774 -0.010560894 -338.6105 0 Loop time of 22.9789 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.606239932 -338.610497082 -338.610497082 Force two-norm initial, final = 0.992154 3.89822e-05 Force max component initial, final = 0.903827 2.29171e-05 Final line search alpha, max atom move = 1 2.29171e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 87.18 Neigh | 1.3869 | 1.3869 | 1.3869 | 0.0 | 6.04 Comm | 0.48617 | 0.48617 | 0.48617 | 0.0 | 2.12 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 1.07 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 134 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353381 -338.71677 -338.71677 -133.7471 196.39394 91.801946 -689.43719 -338.71677 0 1353400 -338.71973 -338.71973 -230.52064 -246.67891 -297.43948 -147.44353 -338.71973 0 1353500 -338.72034 -338.72034 11.674542 11.446447 8.9982107 14.57897 -338.72034 0 1353600 -338.72035 -338.72035 2.5150437 2.3875234 1.5267088 3.630899 -338.72035 0 1353700 -338.72035 -338.72035 -0.064325472 -1.0761091 -4.5686566 5.4517893 -338.72035 0 1353800 -338.72035 -338.72035 -1.0988953 -0.077321509 -0.46941741 -2.749947 -338.72035 0 1353900 -338.72035 -338.72035 0.26709537 0.29253689 0.34926823 0.15948099 -338.72035 0 1354000 -338.72035 -338.72035 -0.05891322 -0.044357836 -0.060346627 -0.072035195 -338.72035 0 1354100 -338.72035 -338.72035 -0.18048769 -0.11498041 0.18536362 -0.61184629 -338.72035 0 1354200 -338.72035 -338.72035 -0.036898778 -0.041676641 -0.053995427 -0.015024267 -338.72035 0 1354300 -338.72035 -338.72035 -0.0082902986 -0.015998209 -0.00082802732 -0.0080446593 -338.72035 0 1354400 -338.72035 -338.72035 -0.0017132921 0.0014355423 -0.001635264 -0.0049401545 -338.72035 0 1354500 -338.72035 -338.72035 1.2998988e-07 1.6555134e-07 3.6680666e-07 -1.4238837e-07 -338.72035 0 1354599 -338.72035 -338.72035 -9.7835948e-10 -8.234403e-09 7.7958686e-10 4.5197377e-09 -338.72035 0 Loop time of 46.695 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.716767766 -338.720352342 -338.720352342 Force two-norm initial, final = 0.891448 2.00585e-11 Force max component initial, final = 0.819148 9.77945e-12 Final line search alpha, max atom move = 1 9.77945e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.743 | 41.743 | 41.743 | 0.0 | 89.39 Neigh | 1.8024 | 1.8024 | 1.8024 | 0.0 | 3.86 Comm | 1.1352 | 1.1352 | 1.1352 | 0.0 | 2.43 Output | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.00 Modify | 0.003206 | 0.003206 | 0.003206 | 0.0 | 0.01 Other | | 2.01 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 168 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 : 1354599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354599 -338.81031 -338.81031 -112.44851 116.47456 121.61057 -575.43066 -338.81031 0 1354600 -338.81048 -338.81048 76.307154 77.575002 74.374818 76.971643 -338.81048 0 1354700 -338.81285 -338.81285 15.525792 15.527999 13.989271 17.060106 -338.81285 0 1354800 -338.81286 -338.81286 2.2745716 2.7407582 1.8831868 2.1997698 -338.81286 0 1354900 -338.81286 -338.81286 1.2801751 1.4438321 1.3276777 1.0690154 -338.81286 0 1355000 -338.81286 -338.81286 0.15198753 -0.0042791013 -0.037420586 0.49766228 -338.81286 0 1355100 -338.81286 -338.81286 0.1017481 0.089067746 0.12534726 0.090829281 -338.81286 0 1355200 -338.81286 -338.81286 -0.011633999 -0.069197937 -0.0034085143 0.037704453 -338.81286 0 1355300 -338.81286 -338.81286 -0.032717269 -0.00066336198 -0.0083276526 -0.089160793 -338.81286 0 1355400 -338.81286 -338.81286 0.0029202162 -0.02505236 0.012869621 0.020943388 -338.81286 0 1355500 -338.81286 -338.81286 0.000676199 0.00097202197 0.0086751556 -0.0076185806 -338.81286 0 1355600 -338.81286 -338.81286 -0.00024091531 8.3202302e-05 0.0003727851 -0.0011787333 -338.81286 0 1355676 -338.81286 -338.81286 -4.1051023e-05 0.00061006154 0.0040376774 -0.004770892 -338.81286 0 Loop time of 40.6746 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.810307303 -338.812860423 -338.812860423 Force two-norm initial, final = 0.740249 7.63582e-06 Force max component initial, final = 0.68355 5.66842e-06 Final line search alpha, max atom move = 1 5.66842e-06 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.318 | 37.318 | 37.318 | 0.0 | 91.75 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 2.49 Comm | 0.70643 | 0.70643 | 0.70643 | 0.0 | 1.74 Output | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.05 Modify | 0.0027785 | 0.0027785 | 0.0027785 | 0.0 | 0.01 Other | | 1.612 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 1355676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355676 -338.88013 -338.88013 -82.624392 22.033023 153.24374 -423.14993 -338.88013 0 1355700 -338.88129 -338.88129 12.273935 -41.803843 -28.696031 107.32168 -338.88129 0 1355800 -338.88153 -338.88153 6.9125927 14.677901 8.0244017 -1.9645247 -338.88153 0 1355900 -338.88155 -338.88155 -3.4886628 -5.1573437 -2.924055 -2.3845896 -338.88155 0 1356000 -338.88155 -338.88155 0.77602047 0.79076968 -0.53757268 2.0748644 -338.88155 0 1356100 -338.88155 -338.88155 0.36513493 0.17462043 -0.15061227 1.0713966 -338.88155 0 1356200 -338.88155 -338.88155 0.44534359 0.42096548 0.34494057 0.57012471 -338.88155 0 1356300 -338.88155 -338.88155 0.36334021 0.30614481 0.3720549 0.41182092 -338.88155 0 1356400 -338.88155 -338.88155 0.20858018 0.25553088 0.10969127 0.26051839 -338.88155 0 1356500 -338.88155 -338.88155 0.0050944042 -0.020885761 0.02283408 0.013334894 -338.88155 0 1356600 -338.88155 -338.88155 -0.0063672955 -0.014791902 -0.0046081236 0.00029813919 -338.88155 0 1356700 -338.88155 -338.88155 0.0010727292 0.0010675541 0.0012465032 0.00090413034 -338.88155 0 1356800 -338.88155 -338.88155 7.6404899e-09 1.1979679e-07 2.1892861e-07 -3.1580393e-07 -338.88155 0 1356900 -338.88155 -338.88155 -9.2911258e-09 5.7420697e-09 -9.8380079e-09 -2.3777439e-08 -338.88155 0 1356914 -338.88155 -338.88155 1.0297261e-09 1.9544559e-09 2.4275171e-09 -1.2927946e-09 -338.88155 0 Loop time of 48.0383 on 1 procs for 1238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.880131225 -338.881554918 -338.881554918 Force two-norm initial, final = 0.555927 6.05559e-12 Force max component initial, final = 0.502571 2.88248e-12 Final line search alpha, max atom move = 1 2.88248e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.225 | 42.225 | 42.225 | 0.0 | 87.90 Neigh | 2.4746 | 2.4746 | 2.4746 | 0.0 | 5.15 Comm | 1.0953 | 1.0953 | 1.0953 | 0.0 | 2.28 Output | 0.021167 | 0.021167 | 0.021167 | 0.0 | 0.04 Modify | 0.023637 | 0.023637 | 0.023637 | 0.0 | 0.05 Other | | 2.199 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 224 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356914 -338.9216 -338.9216 -50.375184 -84.325873 184.55801 -251.35769 -338.9216 0 1357000 -338.92212 -338.92212 7.4690138 4.2185932 7.7738597 10.414589 -338.92212 0 1357100 -338.92213 -338.92213 1.1139796 -0.23851459 1.1515058 2.4289477 -338.92213 0 1357200 -338.92213 -338.92213 0.52946535 0.098865634 0.40531401 1.0842164 -338.92213 0 1357300 -338.92213 -338.92213 0.060779443 0.22681584 0.12828372 -0.17276123 -338.92213 0 1357400 -338.92213 -338.92213 0.29581167 0.16767233 0.22390668 0.49585602 -338.92213 0 1357500 -338.92213 -338.92213 0.1016311 0.10512003 0.10287702 0.096896246 -338.92213 0 1357600 -338.92213 -338.92213 0.004303774 -0.027926669 -0.0078856013 0.048723593 -338.92213 0 1357700 -338.92213 -338.92213 0.052357599 0.046002183 0.062222984 0.04884763 -338.92213 0 1357800 -338.92213 -338.92213 0.030020073 0.028688038 0.030626983 0.030745198 -338.92213 0 1357900 -338.92213 -338.92213 0.02806082 0.030672065 0.023216292 0.030294103 -338.92213 0 1358000 -338.92213 -338.92213 0.00025368847 -0.0061941155 0.0057287861 0.0012263948 -338.92213 0 1358100 -338.92213 -338.92213 -4.3823928e-07 1.5059297e-06 8.1464744e-07 -3.6352949e-06 -338.92213 0 1358200 -338.92213 -338.92213 -1.3468542e-08 -1.062044e-09 -2.4120331e-08 -1.5223252e-08 -338.92213 0 1358232 -338.92213 -338.92213 -2.980814e-09 -4.5837121e-09 2.5603697e-09 -6.9190996e-09 -338.92213 0 Loop time of 48.8897 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.921603402 -338.922129793 -338.922129793 Force two-norm initial, final = 0.394094 1.79636e-11 Force max component initial, final = 0.298499 8.2175e-12 Final line search alpha, max atom move = 1 8.2175e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.956 | 44.956 | 44.956 | 0.0 | 91.95 Neigh | 0.76017 | 0.76017 | 0.76017 | 0.0 | 1.55 Comm | 0.85216 | 0.85216 | 0.85216 | 0.0 | 1.74 Output | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.00 Modify | 0.0034065 | 0.0034065 | 0.0034065 | 0.0 | 0.01 Other | | 2.317 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1358232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358232 -338.93323 -338.93323 -14.981524 -186.31241 209.55977 -68.191936 -338.93323 0 1358300 -338.93333 -338.93333 1.2140937 6.1889687 0.35489696 -2.9015845 -338.93333 0 1358400 -338.93333 -338.93333 1.3787497 3.4566031 -0.9499821 1.6296281 -338.93333 0 1358500 -338.93333 -338.93333 -0.34053513 0.1685572 -0.99958447 -0.19057812 -338.93333 0 1358600 -338.93333 -338.93333 -0.025627278 -0.042281773 0.045606996 -0.080207057 -338.93333 0 1358700 -338.93333 -338.93333 0.095059546 0.09418481 0.10139587 0.089597957 -338.93333 0 1358800 -338.93333 -338.93333 0.036117204 0.040513996 0.03839602 0.029441595 -338.93333 0 1358900 -338.93333 -338.93333 0.027467063 -0.052863711 -0.064266508 0.19953141 -338.93333 0 1359000 -338.93333 -338.93333 0.0058022403 0.0078026262 0.0037583903 0.0058457044 -338.93333 0 1359100 -338.93333 -338.93333 0.0095279134 0.011788407 -0.0073588537 0.024154187 -338.93333 0 1359200 -338.93333 -338.93333 -6.5519455e-06 -6.0305277e-06 -5.6710816e-06 -7.9542271e-06 -338.93333 0 1359300 -338.93333 -338.93333 -8.9309215e-08 -1.786963e-07 -3.42533e-08 -5.4978049e-08 -338.93333 0 1359349 -338.93333 -338.93333 -8.4680666e-09 -4.6843118e-09 -2.6583949e-08 5.8640611e-09 -338.93333 0 Loop time of 41.1228 on 1 procs for 1117 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.933227868 -338.933328644 -338.933328644 Force two-norm initial, final = 0.343976 4.12561e-11 Force max component initial, final = 0.248844 3.15602e-11 Final line search alpha, max atom move = 1 3.15602e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.42 | 38.42 | 38.42 | 0.0 | 93.43 Neigh | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.36 Comm | 0.7439 | 0.7439 | 0.7439 | 0.0 | 1.81 Output | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.05 Modify | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 0.01 Other | | 1.786 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 1359349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359349 -338.91713 -338.91713 19.942728 -273.83637 228.30415 105.36041 -338.91713 0 1359400 -338.91731 -338.91731 -5.4099478 -3.3531243 -10.20597 -2.6707488 -338.91731 0 1359500 -338.91731 -338.91731 0.7706818 1.1184232 1.5632952 -0.36967302 -338.91731 0 1359600 -338.91731 -338.91731 0.15636026 -0.36549621 0.55104989 0.28352709 -338.91731 0 1359700 -338.91731 -338.91731 0.14222371 0.067812882 0.21824695 0.1406113 -338.91731 0 1359800 -338.91731 -338.91731 -0.014212693 -0.11923037 0.013181214 0.063411078 -338.91731 0 1359900 -338.91731 -338.91731 0.024244518 0.024704377 0.046946832 0.0010823448 -338.91731 0 1360000 -338.91731 -338.91731 -0.0093964872 -0.011213744 0.00052368225 -0.0174994 -338.91731 0 1360100 -338.91731 -338.91731 -0.0023535897 -0.0025283684 -0.00098123667 -0.003551164 -338.91731 0 1360200 -338.91731 -338.91731 6.3450357e-06 0.00019179251 4.6150866e-05 -0.00021890827 -338.91731 0 1360297 -338.91731 -338.91731 4.4578376e-05 3.4536425e-05 5.6515807e-05 4.2682898e-05 -338.91731 0 Loop time of 35.9028 on 1 procs for 948 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 = -338.917129229 -338.917314584 -338.917314584 Force two-norm initial, final = 0.44328 9.87177e-08 Force max component initial, final = 0.325163 6.70942e-08 Final line search alpha, max atom move = 1 6.70942e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.599 | 33.599 | 33.599 | 0.0 | 93.58 Neigh | 0.18584 | 0.18584 | 0.18584 | 0.0 | 0.52 Comm | 0.65282 | 0.65282 | 0.65282 | 0.0 | 1.82 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.01 Other | | 1.462 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360297 -338.87846 -338.87846 49.753402 -335.47694 237.08754 247.6496 -338.87846 0 1360300 -338.87861 -338.87861 -41.829924 -67.88864 -138.72995 81.128815 -338.87861 0 1360400 -338.87903 -338.87903 -2.5781075 -0.667488 1.9378641 -9.0046985 -338.87903 0 1360500 -338.87903 -338.87903 0.028843814 -0.93207851 0.48108843 0.53752152 -338.87903 0 1360600 -338.87903 -338.87903 0.26929326 -0.0034682508 0.29467202 0.51667602 -338.87903 0 1360700 -338.87903 -338.87903 0.14262266 -0.02346767 0.35835219 0.092983456 -338.87903 0 1360761 -338.87903 -338.87903 0.051398681 0.080795478 0.037860546 0.03554002 -338.87903 0 Loop time of 18.5167 on 1 procs for 464 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878459271 -338.87903122 -338.87903122 Force two-norm initial, final = 0.576392 0.000117777 Force max component initial, final = 0.398374 9.59823e-05 Final line search alpha, max atom move = 1 9.59823e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.875 | 16.875 | 16.875 | 0.0 | 91.13 Neigh | 0.53173 | 0.53173 | 0.53173 | 0.0 | 2.87 Comm | 0.2924 | 0.2924 | 0.2924 | 0.0 | 1.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.01 Other | | 0.8166 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1360761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360761 -338.82414 -338.82414 67.165218 -377.36378 231.21488 347.64455 -338.82414 0 1360800 -338.82508 -338.82508 20.866761 4.6074588 30.069691 27.923133 -338.82508 0 1360900 -338.82515 -338.82515 0.18269057 -0.75385476 1.3678566 -0.065930097 -338.82515 0 1361000 -338.82516 -338.82516 -0.026918809 -0.24078175 0.28478067 -0.12475536 -338.82516 0 1361100 -338.82516 -338.82516 0.27208401 0.02187682 0.70954586 0.084829361 -338.82516 0 1361200 -338.82516 -338.82516 0.01541732 -0.085752917 -0.04676825 0.17877313 -338.82516 0 1361300 -338.82516 -338.82516 -0.011944873 -0.0027352832 -0.03385605 0.00075671498 -338.82516 0 1361400 -338.82516 -338.82516 0.0060970181 0.0094310839 0.0035169218 0.0053430487 -338.82516 0 1361500 -338.82516 -338.82516 0.0057862637 0.0056708098 0.010963188 0.00072479371 -338.82516 0 1361600 -338.82516 -338.82516 -4.281452e-05 -3.930481e-05 -3.7136013e-06 -8.542515e-05 -338.82516 0 1361700 -338.82516 -338.82516 3.4978795e-07 4.5254889e-07 -3.36722e-07 9.3353696e-07 -338.82516 0 1361708 -338.82516 -338.82516 -4.1695474e-08 3.2175825e-09 -4.2244189e-08 -8.6059816e-08 -338.82516 0 Loop time of 37.2456 on 1 procs for 947 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 = -338.824140513 -338.825155961 -338.825155961 Force two-norm initial, final = 0.679569 1.63915e-10 Force max component initial, final = 0.448145 1.0219e-10 Final line search alpha, max atom move = 1 1.0219e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.11 | 34.11 | 34.11 | 0.0 | 91.58 Neigh | 0.64459 | 0.64459 | 0.64459 | 0.0 | 1.73 Comm | 0.88097 | 0.88097 | 0.88097 | 0.0 | 2.37 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.06 Modify | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 0.01 Other | | 1.587 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 1361708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361708 -338.76159 -338.76159 78.791942 -386.54548 218.7963 404.12501 -338.76159 0 1361800 -338.76286 -338.76286 -4.0166097 11.676252 -11.75838 -11.967701 -338.76286 0 1361900 -338.76289 -338.76289 0.48257438 0.74379594 0.2658857 0.4380415 -338.76289 0 1362000 -338.76289 -338.76289 -0.10424759 0.040463066 -0.15413489 -0.19907095 -338.76289 0 1362100 -338.76289 -338.76289 0.071590004 0.14977993 0.031202492 0.033787584 -338.76289 0 1362200 -338.76289 -338.76289 0.074542846 0.081915631 0.035532164 0.10618074 -338.76289 0 1362300 -338.76289 -338.76289 0.05219561 -0.0043006206 0.055797255 0.1050902 -338.76289 0 1362400 -338.76289 -338.76289 0.00527224 -0.020175132 0.019149592 0.01684226 -338.76289 0 1362500 -338.76289 -338.76289 -6.8967529e-05 -0.0011160367 0.0010357422 -0.00012660801 -338.76289 0 1362566 -338.76289 -338.76289 -2.305854e-06 -3.8723955e-05 1.9704131e-05 1.2102262e-05 -338.76289 0 Loop time of 34.0377 on 1 procs for 858 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 = -338.761589149 -338.76289192 -338.76289192 Force two-norm initial, final = 0.727237 5.46461e-08 Force max component initial, final = 0.479973 4.60143e-08 Final line search alpha, max atom move = 1 4.60143e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.687 | 30.687 | 30.687 | 0.0 | 90.16 Neigh | 1.0619 | 1.0619 | 1.0619 | 0.0 | 3.12 Comm | 0.67773 | 0.67773 | 0.67773 | 0.0 | 1.99 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.01 Other | | 1.608 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1362566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362566 -338.69773 -338.69773 80.554147 -368.3414 195.6994 414.30444 -338.69773 0 1362600 -338.69896 -338.69896 20.969864 21.105544 0.85737704 40.946672 -338.69896 0 1362700 -338.69905 -338.69905 1.434875 -1.6221964 3.8125394 2.1142821 -338.69905 0 1362800 -338.69905 -338.69905 0.72955866 0.029632695 0.63530098 1.5237423 -338.69905 0 1362900 -338.69905 -338.69905 -0.30681956 -0.037985504 -0.26634728 -0.61612589 -338.69905 0 1363000 -338.69905 -338.69905 0.002463525 -0.0056384179 0.014832871 -0.0018038783 -338.69905 0 1363100 -338.69905 -338.69905 -2.3899702e-05 -1.0847994e-05 -2.1916411e-05 -3.8934699e-05 -338.69905 0 1363200 -338.69905 -338.69905 2.8097017e-06 -6.3768898e-06 -6.1218558e-06 2.0927851e-05 -338.69905 0 1363298 -338.69905 -338.69905 -3.1427174e-08 -9.0469403e-09 -3.8094649e-08 -4.7139932e-08 -338.69905 0 Loop time of 29.1023 on 1 procs for 732 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 = -338.69772938 -338.699053536 -338.699053536 Force two-norm initial, final = 0.713353 7.38774e-11 Force max component initial, final = 0.492125 5.59872e-11 Final line search alpha, max atom move = 1 5.59872e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.16 | 26.16 | 26.16 | 0.0 | 89.89 Neigh | 0.85483 | 0.85483 | 0.85483 | 0.0 | 2.94 Comm | 0.73721 | 0.73721 | 0.73721 | 0.0 | 2.53 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 1.348 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363298 -338.63839 -338.63839 75.515556 -328.34114 166.93123 387.95658 -338.63839 0 1363300 -338.63855 -338.63855 59.490138 97.145536 48.533154 32.791723 -338.63855 0 1363400 -338.63951 -338.63951 -1.4559188 -7.0680836 3.5232318 -0.82290465 -338.63951 0 1363500 -338.63952 -338.63952 0.0038047857 0.23214781 -0.40079069 0.18005724 -338.63952 0 1363600 -338.63952 -338.63952 0.26857479 -0.15052362 0.13105361 0.8251944 -338.63952 0 1363700 -338.63952 -338.63952 0.0014349076 0.0034248149 0.0037020342 -0.0028221264 -338.63952 0 1363800 -338.63952 -338.63952 -0.0015935455 -0.00061648473 0.0025860868 -0.0067502387 -338.63952 0 1363900 -338.63952 -338.63952 0.00038883382 0.00079311506 0.00018009383 0.00019329256 -338.63952 0 1364000 -338.63952 -338.63952 -2.3945321e-06 -1.8119054e-06 4.8512653e-06 -1.0222956e-05 -338.63952 0 1364100 -338.63952 -338.63952 9.2362267e-08 -2.59849e-07 4.0267831e-07 1.3425748e-07 -338.63952 0 1364200 -338.63952 -338.63952 9.1015439e-09 -7.0285863e-09 2.2603961e-08 1.1729257e-08 -338.63952 0 1364265 -338.63952 -338.63952 -1.8598729e-11 -4.1611037e-10 -1.530929e-09 1.8912431e-09 -338.63952 0 Loop time of 37.9847 on 1 procs for 967 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 = -338.638388465 -338.639521705 -338.639521705 Force two-norm initial, final = 0.649861 3.3053e-12 Force max component initial, final = 0.460883 2.24649e-12 Final line search alpha, max atom move = 1 2.24649e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.869 | 34.869 | 34.869 | 0.0 | 91.80 Neigh | 0.7819 | 0.7819 | 0.7819 | 0.0 | 2.06 Comm | 0.73233 | 0.73233 | 0.73233 | 0.0 | 1.93 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.06 Other | | 1.578 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364265 -338.58817 -338.58817 64.752271 -269.63178 133.07651 330.81208 -338.58817 0 1364300 -338.58892 -338.58892 -0.75344609 8.8238812 -8.5175051 -2.5667144 -338.58892 0 1364400 -338.58897 -338.58897 1.9459675 4.0250207 2.7834408 -0.97055907 -338.58897 0 1364500 -338.58898 -338.58898 -1.6946627 -2.8271633 -1.2499146 -1.0069103 -338.58898 0 1364600 -338.58898 -338.58898 0.31245015 0.7773722 0.48617468 -0.32619642 -338.58898 0 1364700 -338.58898 -338.58898 0.39616357 0.54890776 0.082454228 0.55712872 -338.58898 0 1364800 -338.58898 -338.58898 -0.030570298 -0.039165779 -0.0453023 -0.0072428136 -338.58898 0 1364900 -338.58898 -338.58898 0.014089561 0.014982444 0.020959085 0.0063271529 -338.58898 0 1365000 -338.58898 -338.58898 5.1688485e-05 1.4041713e-05 1.7713656e-05 0.00012331009 -338.58898 0 1365100 -338.58898 -338.58898 2.2678427e-08 2.0468505e-07 2.8915261e-07 -4.2580238e-07 -338.58898 0 1365200 -338.58898 -338.58898 9.8598044e-10 7.4065194e-09 1.7119608e-10 -4.6197742e-09 -338.58898 0 1365244 -338.58898 -338.58898 -1.1525487e-08 -2.0356732e-09 -1.2099703e-08 -2.0441085e-08 -338.58898 0 Loop time of 38.6041 on 1 procs for 979 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 = -338.588169329 -338.588978247 -338.588978247 Force two-norm initial, final = 0.543475 2.90212e-11 Force max component initial, final = 0.393041 2.4284e-11 Final line search alpha, max atom move = 1 2.4284e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.421 | 35.421 | 35.421 | 0.0 | 91.75 Neigh | 0.78097 | 0.78097 | 0.78097 | 0.0 | 2.02 Comm | 0.72178 | 0.72178 | 0.72178 | 0.0 | 1.87 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0026836 | 0.0026836 | 0.0026836 | 0.0 | 0.01 Other | | 1.677 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1365244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365244 -338.55047 -338.55047 50.137938 -197.34948 96.775048 250.98825 -338.55047 0 1365300 -338.55092 -338.55092 6.4698038 5.5544249 6.333864 7.5211224 -338.55092 0 1365400 -338.55093 -338.55093 1.0291703 1.7578351 0.30208061 1.0275951 -338.55093 0 1365500 -338.55093 -338.55093 0.26759217 -0.20870955 0.54649007 0.46499598 -338.55093 0 1365600 -338.55093 -338.55093 0.042275558 0.043211821 0.039033321 0.044581531 -338.55093 0 1365700 -338.55093 -338.55093 -0.013003105 -0.0049235668 -0.011883499 -0.022202249 -338.55093 0 1365800 -338.55093 -338.55093 -0.0066261466 -0.0076865595 0.0095652811 -0.021757161 -338.55093 0 1365900 -338.55093 -338.55093 -0.0017827485 -0.0092692704 0.0011751466 0.0027458783 -338.55093 0 1366000 -338.55093 -338.55093 4.2969842e-05 0.0031004235 -0.0033138272 0.00034231326 -338.55093 0 1366080 -338.55093 -338.55093 7.15497e-07 6.8415323e-07 7.4423325e-07 7.1810453e-07 -338.55093 0 Loop time of 32.6849 on 1 procs for 836 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.550473063 -338.550931477 -338.550931477 Force two-norm initial, final = 0.405801 2.31944e-09 Force max component initial, final = 0.298231 8.84306e-10 Final line search alpha, max atom move = 1 8.84306e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.311 | 30.311 | 30.311 | 0.0 | 92.74 Neigh | 0.43697 | 0.43697 | 0.43697 | 0.0 | 1.34 Comm | 0.51252 | 0.51252 | 0.51252 | 0.0 | 1.57 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.07 Other | | 1.401 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366080 -338.52759 -338.52759 27.785821 -121.69567 55.824445 149.22869 -338.52759 0 1366100 -338.52774 -338.52774 19.619564 6.1880866 27.576696 25.093909 -338.52774 0 1366200 -338.52776 -338.52776 -0.6519312 -0.62035371 -1.386147 0.050707066 -338.52776 0 1366300 -338.52776 -338.52776 0.19285595 0.093414906 0.8663023 -0.38114937 -338.52776 0 1366400 -338.52776 -338.52776 -0.28534421 0.079054438 0.056450866 -0.99153795 -338.52776 0 1366500 -338.52776 -338.52776 -0.0095681958 -0.030768082 -0.12755387 0.12961736 -338.52776 0 1366600 -338.52776 -338.52776 -0.058467788 0.047764237 -0.0012160706 -0.22195153 -338.52776 0 1366700 -338.52776 -338.52776 0.050572009 0.084360798 0.077604172 -0.010248943 -338.52776 0 1366800 -338.52776 -338.52776 -0.05444489 0.0038600288 -0.020120676 -0.14707402 -338.52776 0 1366900 -338.52776 -338.52776 0.0057991743 0.0039121914 0.0076224842 0.0058628472 -338.52776 0 1367000 -338.52776 -338.52776 0.00069801653 0.00054152824 0.00090815657 0.00064436478 -338.52776 0 1367100 -338.52776 -338.52776 0.0017433014 8.0746239e-05 0.0027700905 0.0023790676 -338.52776 0 1367200 -338.52776 -338.52776 2.5973191e-06 -3.1305291e-05 -2.642363e-07 3.9361485e-05 -338.52776 0 1367300 -338.52776 -338.52776 -1.9053785e-07 -5.1956605e-08 -3.0938365e-07 -2.1027329e-07 -338.52776 0 1367331 -338.52776 -338.52776 -2.1616603e-08 -5.7576578e-08 -4.0737363e-08 3.3464133e-08 -338.52776 0 Loop time of 48.5219 on 1 procs for 1251 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 = -338.52759157 -338.527762102 -338.527762102 Force two-norm initial, final = 0.244098 9.29713e-11 Force max component initial, final = 0.177331 6.84288e-11 Final line search alpha, max atom move = 1 6.84288e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.912 | 44.912 | 44.912 | 0.0 | 92.56 Neigh | 0.39937 | 0.39937 | 0.39937 | 0.0 | 0.82 Comm | 1.0588 | 1.0588 | 1.0588 | 0.0 | 2.18 Output | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.00 Modify | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.05 Other | | 2.127 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367331 -338.52079 -338.52079 8.5311007 -35.977412 16.107059 45.463655 -338.52079 0 1367400 -338.52081 -338.52081 -0.25300134 -0.4619233 1.2219905 -1.5190713 -338.52081 0 1367500 -338.52081 -338.52081 -0.11038621 0.019296909 0.88405327 -1.2345088 -338.52081 0 1367600 -338.52081 -338.52081 -0.0015799322 0.295822 -0.4231888 0.122627 -338.52081 0 1367700 -338.52081 -338.52081 -0.0010020726 -0.02786634 0.0037864705 0.021073652 -338.52081 0 1367800 -338.52081 -338.52081 0.00056391502 -0.0011340032 -0.0010129665 0.0038387147 -338.52081 0 1367900 -338.52081 -338.52081 -0.0013864023 -0.0052803628 -0.0031818566 0.0043030126 -338.52081 0 1368000 -338.52081 -338.52081 1.1072768e-06 5.7949011e-06 9.0481895e-06 -1.152126e-05 -338.52081 0 1368100 -338.52081 -338.52081 4.6587565e-08 2.7696283e-06 -4.1258354e-06 1.4959697e-06 -338.52081 0 1368185 -338.52081 -338.52081 -7.9896225e-08 -9.8605835e-08 -1.1918873e-08 -1.2916397e-07 -338.52081 0 Loop time of 32.8643 on 1 procs for 854 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 = -338.52079199 -338.520813352 -338.520813352 Force two-norm initial, final = 0.0739273 1.96071e-10 Force max component initial, final = 0.0540276 1.53493e-10 Final line search alpha, max atom move = 1 1.53493e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 92.98 Neigh | 0.044175 | 0.044175 | 0.044175 | 0.0 | 0.13 Comm | 0.63367 | 0.63367 | 0.63367 | 0.0 | 1.93 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.01 Other | | 1.626 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1368185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368185 -338.53041 -338.53041 -13.270004 47.937144 -24.611422 -63.135735 -338.53041 0 1368200 -338.53044 -338.53044 -3.5433311 -18.551896 13.123991 -5.2020874 -338.53044 0 1368300 -338.53044 -338.53044 -0.36143679 -0.43815133 -0.37091503 -0.27524402 -338.53044 0 1368400 -338.53044 -338.53044 0.12424029 -0.018561924 0.39065972 0.00062306474 -338.53044 0 1368500 -338.53044 -338.53044 0.12006464 0.34116301 -0.17446255 0.19349347 -338.53044 0 1368600 -338.53044 -338.53044 0.075935424 0.11396874 0.17099427 -0.057156741 -338.53044 0 1368700 -338.53044 -338.53044 -0.0062266586 0.020335983 0.0022130615 -0.04122902 -338.53044 0 1368800 -338.53044 -338.53044 -0.0034530819 0.0056110909 0.0014492757 -0.017419612 -338.53044 0 1368900 -338.53044 -338.53044 0.0053374352 0.0054586556 0.0040963995 0.0064572506 -338.53044 0 1369000 -338.53044 -338.53044 0.00039387374 0.0021813097 -0.0024071855 0.001407497 -338.53044 0 1369100 -338.53044 -338.53044 0.00026192548 0.0014317379 -7.5315094e-06 -0.00063842991 -338.53044 0 1369200 -338.53044 -338.53044 0.0010716721 0.0011249552 0.00042023795 0.0016698231 -338.53044 0 1369300 -338.53044 -338.53044 1.088851e-06 -0.00010494241 9.9048763e-05 9.1601963e-06 -338.53044 0 1369400 -338.53044 -338.53044 7.7194314e-08 -2.5905067e-08 -1.1675688e-07 3.7424489e-07 -338.53044 0 1369500 -338.53044 -338.53044 6.2975888e-09 -1.7907245e-08 1.7801997e-08 1.8998015e-08 -338.53044 0 1369600 -338.53044 -338.53044 -8.5132767e-10 -7.7950275e-09 -9.5066462e-10 6.1917091e-09 -338.53044 0 1369608 -338.53044 -338.53044 -3.2327446e-09 -4.360881e-09 -4.632171e-09 -7.0518176e-10 -338.53044 0 Loop time of 51.6748 on 1 procs for 1423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.530409976 -338.530444972 -338.530444972 Force two-norm initial, final = 0.101526 8.0803e-12 Force max component initial, final = 0.0750296 5.50482e-12 Final line search alpha, max atom move = 1 5.50482e-12 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.389 | 48.389 | 48.389 | 0.0 | 93.64 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 0.23 Comm | 0.75219 | 0.75219 | 0.75219 | 0.0 | 1.46 Output | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.04 Modify | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.01 Other | | 2.392 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1369608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369608 -338.55592 -338.55592 -32.555371 129.58124 -62.550159 -164.69719 -338.55592 0 1369700 -338.55612 -338.55612 0.6044467 3.4922059 -3.4171969 1.7383311 -338.55612 0 1369800 -338.55613 -338.55613 -0.086903515 0.5439838 -0.3244499 -0.48024445 -338.55613 0 1369900 -338.55613 -338.55613 -0.12481634 -0.54381221 -0.33619153 0.5055547 -338.55613 0 1370000 -338.55613 -338.55613 0.080557263 -0.019890313 -0.024437352 0.28599945 -338.55613 0 1370100 -338.55613 -338.55613 -0.071508958 0.033553522 0.0060657088 -0.25414611 -338.55613 0 1370200 -338.55613 -338.55613 0.0012433033 0.012984672 -0.023959012 0.01470425 -338.55613 0 1370300 -338.55613 -338.55613 8.5325674e-05 -0.00028600753 -5.3267277e-05 0.00059525183 -338.55613 0 1370400 -338.55613 -338.55613 2.5073004e-07 9.9604174e-08 3.9171015e-07 2.6087579e-07 -338.55613 0 1370500 -338.55613 -338.55613 -1.2661559e-08 -1.1716371e-08 -2.1811735e-08 -4.4565721e-09 -338.55613 0 1370590 -338.55613 -338.55613 -1.3046526e-09 -1.2735322e-09 -9.7161806e-11 -2.5432638e-09 -338.55613 0 Loop time of 35.8882 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.555919351 -338.556127171 -338.556127171 Force two-norm initial, final = 0.26631 4.19745e-12 Force max component initial, final = 0.19572 3.02245e-12 Final line search alpha, max atom move = 1 3.02245e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.156 | 33.156 | 33.156 | 0.0 | 92.39 Neigh | 0.36745 | 0.36745 | 0.36745 | 0.0 | 1.02 Comm | 0.55983 | 0.55983 | 0.55983 | 0.0 | 1.56 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.05 Other | | 1.785 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370590 -338.59586 -338.59586 -50.327007 206.84353 -99.6173 -258.20725 -338.59586 0 1370600 -338.59623 -338.59623 72.307071 184.76208 4.4042425 27.754894 -338.59623 0 1370700 -338.59636 -338.59636 0.080438934 0.41374836 -1.0652603 0.8928287 -338.59636 0 1370800 -338.59636 -338.59636 -0.09340354 0.39655177 -0.82692691 0.15016451 -338.59636 0 1370900 -338.59636 -338.59636 -0.2086347 0.038210223 0.33507426 -0.99918858 -338.59636 0 1371000 -338.59636 -338.59636 -0.011332684 -0.027241921 -0.064890721 0.058134591 -338.59636 0 1371100 -338.59636 -338.59636 0.00098909806 -0.002211421 0.00073939814 0.004439317 -338.59636 0 1371189 -338.59636 -338.59636 0.0014790151 -0.00092323245 0.0014790845 0.0038811932 -338.59636 0 Loop time of 22.2086 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.595857279 -338.596359801 -338.596359801 Force two-norm initial, final = 0.420243 5.06734e-06 Force max component initial, final = 0.306828 4.61236e-06 Final line search alpha, max atom move = 1 4.61236e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.388 | 20.388 | 20.388 | 0.0 | 91.80 Neigh | 0.35639 | 0.35639 | 0.35639 | 0.0 | 1.60 Comm | 0.45871 | 0.45871 | 0.45871 | 0.0 | 2.07 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.01 Other | | 1.003 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371189 -338.64775 -338.64775 -64.036434 272.66533 -134.21523 -330.55941 -338.64775 0 1371200 -338.64842 -338.64842 -12.874112 -27.647137 15.961956 -26.937155 -338.64842 0 1371300 -338.64858 -338.64858 10.247588 -2.9756995 6.4402577 27.278207 -338.64858 0 1371400 -338.64859 -338.64859 -0.013476312 -0.57703477 0.47078004 0.0658258 -338.64859 0 1371500 -338.64859 -338.64859 -0.056452358 -0.053212444 -0.056094443 -0.060050188 -338.64859 0 1371600 -338.64859 -338.64859 -0.0012297927 0.029907573 0.10662406 -0.14022101 -338.64859 0 1371700 -338.64859 -338.64859 -0.0006532259 0.0072348536 -0.016338065 0.0071435335 -338.64859 0 1371800 -338.64859 -338.64859 -0.0025320412 0.008899124 -0.006232942 -0.010262306 -338.64859 0 1371900 -338.64859 -338.64859 0.0081700692 0.0036835253 0.0050999256 0.015726757 -338.64859 0 1372000 -338.64859 -338.64859 3.3873949e-05 -0.00075052558 0.00041591609 0.00043623134 -338.64859 0 1372100 -338.64859 -338.64859 -0.00044056695 -0.00052430253 -0.00037763932 -0.00041975901 -338.64859 0 1372200 -338.64859 -338.64859 -3.8823377e-06 0.00014719778 -9.9787434e-05 -5.9057355e-05 -338.64859 0 1372231 -338.64859 -338.64859 0.00028435419 0.00022463131 0.00025630436 0.00037212688 -338.64859 0 Loop time of 38.8295 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.647747811 -338.648592934 -338.648592934 Force two-norm initial, final = 0.545894 6.62135e-07 Force max component initial, final = 0.392773 4.42207e-07 Final line search alpha, max atom move = 1 4.42207e-07 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.37 | 35.37 | 35.37 | 0.0 | 91.09 Neigh | 0.92328 | 0.92328 | 0.92328 | 0.0 | 2.38 Comm | 0.78709 | 0.78709 | 0.78709 | 0.0 | 2.03 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.01 Other | | 1.746 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 1372231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372231 -338.708 -338.708 -75.281223 324.14016 -166.41334 -383.57048 -338.708 0 1372300 -338.70913 -338.70913 10.257452 10.850428 15.402786 4.5191429 -338.70913 0 1372400 -338.70914 -338.70914 2.2996764 0.89382778 1.5036645 4.501537 -338.70914 0 1372500 -338.70914 -338.70914 -0.2722511 -0.10473892 0.045510574 -0.75752496 -338.70914 0 1372600 -338.70914 -338.70914 0.029071243 -0.058337095 -0.19731783 0.34286866 -338.70914 0 1372700 -338.70914 -338.70914 -0.084476176 -0.063970068 -0.019019976 -0.17043848 -338.70914 0 1372800 -338.70914 -338.70914 0.013793761 0.0052274404 0.013599623 0.02255422 -338.70914 0 1372900 -338.70914 -338.70914 0.00023191331 -0.0028424354 -0.0028301033 0.0063682787 -338.70914 0 1373000 -338.70914 -338.70914 -1.9812327e-06 1.4094249e-07 -2.9600858e-06 -3.1245546e-06 -338.70914 0 1373019 -338.70914 -338.70914 -3.6922507e-08 -5.8064949e-07 4.0369751e-07 6.6184459e-08 -338.70914 0 Loop time of 29.3555 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 = -338.707997449 -338.709144937 -338.709144937 Force two-norm initial, final = 0.642514 8.52083e-10 Force max component initial, final = 0.455714 6.89583e-10 Final line search alpha, max atom move = 1 6.89583e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.637 | 26.637 | 26.637 | 0.0 | 90.74 Neigh | 0.89409 | 0.89409 | 0.89409 | 0.0 | 3.05 Comm | 0.56928 | 0.56928 | 0.56928 | 0.0 | 1.94 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 1.253 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373019 -338.77181 -338.77181 -78.326408 360.29662 -194.35188 -400.92396 -338.77181 0 1373100 -338.77309 -338.77309 -2.6327145 -5.0699126 -5.7079536 2.8797228 -338.77309 0 1373200 -338.77311 -338.77311 0.51771495 1.9047605 0.64672412 -0.99833974 -338.77311 0 1373300 -338.77311 -338.77311 -0.16008634 -0.38831633 -0.073734912 -0.018207797 -338.77311 0 1373400 -338.77311 -338.77311 0.025765286 -0.096354555 0.39628825 -0.22263784 -338.77311 0 1373500 -338.77311 -338.77311 -0.054825783 -0.075069662 -0.014670914 -0.074736772 -338.77311 0 1373600 -338.77311 -338.77311 0.0058553323 0.003818633 0.01083861 0.0029087536 -338.77311 0 1373700 -338.77311 -338.77311 -1.0114994e-05 2.9315219e-05 -0.00027658049 0.00021692029 -338.77311 0 1373800 -338.77311 -338.77311 3.6959473e-08 3.8646343e-08 4.2680952e-08 2.9551123e-08 -338.77311 0 1373832 -338.77311 -338.77311 4.2337005e-08 7.0008158e-08 1.2520508e-08 4.4482348e-08 -338.77311 0 Loop time of 30.1188 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.771809692 -338.773105859 -338.773105859 Force two-norm initial, final = 0.695012 1.14302e-10 Force max component initial, final = 0.476276 8.31286e-11 Final line search alpha, max atom move = 1 8.31286e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.35 | 27.35 | 27.35 | 0.0 | 90.81 Neigh | 0.80086 | 0.80086 | 0.80086 | 0.0 | 2.66 Comm | 0.66382 | 0.66382 | 0.66382 | 0.0 | 2.20 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.059269 | 0.059269 | 0.059269 | 0.0 | 0.20 Other | | 1.244 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1373832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373832 -338.83318 -338.83318 -75.675003 372.74512 -215.51292 -384.25721 -338.83318 0 1373900 -338.83435 -338.83435 -13.748565 -42.254576 -17.016776 18.025657 -338.83435 0 1374000 -338.83441 -338.83441 -0.76480177 -2.5328173 -1.4724114 1.7108234 -338.83441 0 1374100 -338.83441 -338.83441 -0.54957271 -0.31502633 -0.41755517 -0.91613661 -338.83441 0 1374200 -338.83441 -338.83441 -0.079982916 -0.30113004 1.2002978 -1.1391165 -338.83441 0 1374300 -338.83441 -338.83441 -0.066839838 -0.068234935 -0.088053155 -0.044231423 -338.83441 0 1374400 -338.83441 -338.83441 0.040902929 0.029733343 0.05386935 0.039106094 -338.83441 0 1374500 -338.83441 -338.83441 -0.010376402 -0.019176216 -0.017613523 0.0056605346 -338.83441 0 1374600 -338.83441 -338.83441 -0.00053436825 -0.0009964642 -0.00040458014 -0.00020206041 -338.83441 0 1374700 -338.83441 -338.83441 -1.5646251e-05 -2.7042864e-05 5.148019e-05 -7.1376079e-05 -338.83441 0 1374800 -338.83441 -338.83441 1.541332e-07 2.0879608e-07 2.6367964e-07 -1.0076111e-08 -338.83441 0 1374877 -338.83441 -338.83441 -6.0447191e-10 -1.8055383e-09 -1.3625211e-09 1.3546436e-09 -338.83441 0 Loop time of 39.6852 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.83318109 -338.834410148 -338.834410148 Force two-norm initial, final = 0.698571 4.89486e-12 Force max component initial, final = 0.456423 2.14358e-12 Final line search alpha, max atom move = 1 2.14358e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.414 | 35.414 | 35.414 | 0.0 | 89.24 Neigh | 1.7058 | 1.7058 | 1.7058 | 0.0 | 4.30 Comm | 0.94554 | 0.94554 | 0.94554 | 0.0 | 2.38 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.0027094 | 0.0027094 | 0.0027094 | 0.0 | 0.01 Other | | 1.617 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374877 -338.88517 -338.88517 -62.003571 362.17498 -226.32446 -321.86123 -338.88517 0 1374900 -338.88599 -338.88599 9.0737135 13.90566 0.62565543 12.689825 -338.88599 0 1375000 -338.88609 -338.88609 0.035757119 -0.64703315 -0.1120641 0.8663686 -338.88609 0 1375100 -338.88609 -338.88609 0.79586295 1.3346877 -0.25523495 1.3081362 -338.88609 0 1375200 -338.88609 -338.88609 -0.14517993 0.44845012 -0.24796482 -0.63602508 -338.88609 0 1375300 -338.88609 -338.88609 0.01127186 0.07521918 -0.018744138 -0.022659461 -338.88609 0 1375400 -338.88609 -338.88609 0.033104832 0.044551207 -0.059862595 0.11462588 -338.88609 0 1375489 -338.88609 -338.88609 0.013295415 0.0046722051 0.032462819 0.0027512209 -338.88609 0 Loop time of 23.0044 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.885171256 -338.886089203 -338.886089203 Force two-norm initial, final = 0.645295 4.05824e-05 Force max component initial, final = 0.43014 3.85606e-05 Final line search alpha, max atom move = 1 3.85606e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.871 | 20.871 | 20.871 | 0.0 | 90.73 Neigh | 0.74188 | 0.74188 | 0.74188 | 0.0 | 3.22 Comm | 0.34465 | 0.34465 | 0.34465 | 0.0 | 1.50 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 1.045 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375489 -338.92047 -338.92047 -43.372331 321.73001 -231.43164 -220.41536 -338.92047 0 1375500 -338.92086 -338.92086 -5.7154024 4.0792022 -15.827204 -5.3982052 -338.92086 0 1375600 -338.92095 -338.92095 4.6948292 6.837237 -0.077504392 7.3247551 -338.92095 0 1375700 -338.92095 -338.92095 -0.72346983 -1.1912762 -0.64455399 -0.33457931 -338.92095 0 1375800 -338.92095 -338.92095 0.037459125 -0.16328426 0.060145405 0.21551623 -338.92095 0 1375900 -338.92095 -338.92095 -0.16430116 -0.059721634 -0.093555774 -0.33962607 -338.92095 0 1376000 -338.92095 -338.92095 0.024826772 -0.018582154 0.066772659 0.02628981 -338.92095 0 1376100 -338.92095 -338.92095 -0.0059432214 -0.012803331 -0.0011547925 -0.0038715402 -338.92095 0 1376200 -338.92095 -338.92095 0.00066894271 0.00060855264 0.00071163876 0.00068663672 -338.92095 0 1376300 -338.92095 -338.92095 -1.3111401e-07 -9.5338597e-07 1.3476311e-06 -7.8758712e-07 -338.92095 0 1376400 -338.92095 -338.92095 1.7375433e-08 3.7458166e-08 1.8178799e-08 -3.5106644e-09 -338.92095 0 1376429 -338.92095 -338.92095 -4.3948568e-09 6.1821712e-09 -2.6267517e-10 -1.9104066e-08 -338.92095 0 Loop time of 34.5748 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920471277 -338.920954301 -338.920954301 Force two-norm initial, final = 0.544227 2.74846e-11 Force max component initial, final = 0.38207 2.26888e-11 Final line search alpha, max atom move = 1 2.26888e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.947 | 31.947 | 31.947 | 0.0 | 92.40 Neigh | 0.44166 | 0.44166 | 0.44166 | 0.0 | 1.28 Comm | 0.71979 | 0.71979 | 0.71979 | 0.0 | 2.08 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.01 Other | | 1.463 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 1376429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376429 -338.93242 -338.93242 -12.460098 260.49445 -223.97236 -73.902387 -338.93242 0 1376500 -338.93255 -338.93255 3.2240589 3.683204 6.2023651 -0.21339259 -338.93255 0 1376600 -338.93255 -338.93255 0.72246553 0.94999944 0.38156052 0.83583665 -338.93255 0 1376700 -338.93255 -338.93255 -0.051864236 0.084695457 -0.041538662 -0.1987495 -338.93255 0 1376800 -338.93255 -338.93255 -0.0022063515 -0.02095459 -0.018660162 0.032995698 -338.93255 0 1376866 -338.93255 -338.93255 -0.011958317 -0.019956179 -0.0053509992 -0.010567772 -338.93255 0 Loop time of 16.2989 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.932415226 -338.932550999 -338.932550999 Force two-norm initial, final = 0.418428 2.94201e-05 Force max component initial, final = 0.30933 2.36902e-05 Final line search alpha, max atom move = 1 2.36902e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.848 | 14.848 | 14.848 | 0.0 | 91.10 Neigh | 0.35448 | 0.35448 | 0.35448 | 0.0 | 2.17 Comm | 0.47218 | 0.47218 | 0.47218 | 0.0 | 2.90 Output | 0.01661 | 0.01661 | 0.01661 | 0.0 | 0.10 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.6064 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376866 -338.91623 -338.91623 22.688444 172.19744 -205.66736 101.53525 -338.91623 0 1376900 -338.91636 -338.91636 0.50970845 -12.124416 12.305189 1.348353 -338.91636 0 1377000 -338.91637 -338.91637 0.50799024 0.72271668 -0.70902257 1.5102766 -338.91637 0 1377100 -338.91637 -338.91637 0.37876844 0.52332271 0.385185 0.22779762 -338.91637 0 1377200 -338.91637 -338.91637 -0.13509485 -0.085834742 -0.11379417 -0.20565565 -338.91637 0 1377300 -338.91637 -338.91637 -0.10857933 -0.1620705 -0.073958758 -0.089708721 -338.91637 0 1377400 -338.91637 -338.91637 -0.10526818 -0.15070849 -0.17430287 0.0092068212 -338.91637 0 1377500 -338.91637 -338.91637 -0.06691548 -0.045955254 -0.072670783 -0.082120403 -338.91637 0 1377600 -338.91637 -338.91637 0.0092676962 -0.0037352857 0.052383269 -0.020844894 -338.91637 0 1377700 -338.91637 -338.91637 0.020309231 0.031655905 -0.014720817 0.043992605 -338.91637 0 1377800 -338.91637 -338.91637 0.0099055669 0.013933581 0.0087461227 0.0070369969 -338.91637 0 1377900 -338.91637 -338.91637 0.0019594955 0.0047618103 0.00186504 -0.00074836366 -338.91637 0 1378000 -338.91637 -338.91637 -3.3117422e-05 5.5757552e-05 -0.00010591597 -4.9193849e-05 -338.91637 0 1378100 -338.91637 -338.91637 -2.9550161e-08 -3.9565729e-08 2.7898546e-08 -7.6983299e-08 -338.91637 0 1378191 -338.91637 -338.91637 2.985427e-09 1.1022551e-08 2.1126215e-09 -4.1788916e-09 -338.91637 0 Loop time of 48.4948 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916229325 -338.916367491 -338.916367491 Force two-norm initial, final = 0.342918 1.55939e-11 Force max component initial, final = 0.244216 1.30868e-11 Final line search alpha, max atom move = 1 1.30868e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.37 | 45.37 | 45.37 | 0.0 | 93.56 Neigh | 0.36311 | 0.36311 | 0.36311 | 0.0 | 0.75 Comm | 0.80083 | 0.80083 | 0.80083 | 0.0 | 1.65 Output | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.00 Modify | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.05 Other | | 1.936 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378191 -338.87018 -338.87018 56.591496 67.961217 -184.00502 285.81829 -338.87018 0 1378200 -338.87069 -338.87069 2.8285161 26.566269 -29.931969 11.851249 -338.87069 0 1378300 -338.87084 -338.87084 0.33005643 2.0627293 -1.448429 0.37586903 -338.87084 0 1378400 -338.87084 -338.87084 0.41864777 1.9816368 1.2810085 -2.0067019 -338.87084 0 1378500 -338.87084 -338.87084 1.0374817 0.90291536 0.83533603 1.3741938 -338.87084 0 1378600 -338.87084 -338.87084 0.34628584 0.37768828 0.37067383 0.2904954 -338.87084 0 1378700 -338.87084 -338.87084 0.065988173 0.19089515 0.1963908 -0.18932143 -338.87084 0 1378800 -338.87084 -338.87084 0.016606584 0.066613106 0.15179331 -0.16858667 -338.87084 0 1378900 -338.87084 -338.87084 -0.0033087036 -0.4152051 0.39710095 0.0081780413 -338.87084 0 1379000 -338.87084 -338.87084 -0.0015559684 -0.0082227583 -0.0079038246 0.011458678 -338.87084 0 1379100 -338.87084 -338.87084 -0.0090134397 -0.0052878265 -0.011308367 -0.010444126 -338.87084 0 1379200 -338.87084 -338.87084 0.00068921918 0.0036205949 -0.0014357073 -0.00011723005 -338.87084 0 1379300 -338.87084 -338.87084 -1.0677952e-05 -7.8583845e-06 -4.5467447e-05 2.1291976e-05 -338.87084 0 1379400 -338.87084 -338.87084 -4.9423596e-09 2.4687857e-09 -1.7176317e-09 -1.5578233e-08 -338.87084 0 1379500 -338.87084 -338.87084 -8.2188268e-09 -9.1639246e-09 3.1192951e-09 -1.8611851e-08 -338.87084 0 1379541 -338.87084 -338.87084 -2.3259542e-09 -3.1880066e-09 -2.7981036e-09 -9.9175221e-10 -338.87084 0 Loop time of 49.3393 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870179827 -338.870840241 -338.870840241 Force two-norm initial, final = 0.424542 5.93912e-12 Force max component initial, final = 0.339401 3.78577e-12 Final line search alpha, max atom move = 1 3.78577e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.608 | 45.608 | 45.608 | 0.0 | 92.44 Neigh | 0.50801 | 0.50801 | 0.50801 | 0.0 | 1.03 Comm | 0.98353 | 0.98353 | 0.98353 | 0.0 | 1.99 Output | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.04 Modify | 0.003444 | 0.003444 | 0.003444 | 0.0 | 0.01 Other | | 2.215 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379541 -338.79613 -338.79613 92.329679 -39.477148 -153.99694 470.46313 -338.79613 0 1379600 -338.79775 -338.79775 26.123021 30.133781 21.908518 26.326763 -338.79775 0 1379700 -338.79779 -338.79779 -0.224733 -0.043919616 -0.21972715 -0.41055223 -338.79779 0 1379800 -338.79779 -338.79779 -0.42872854 -0.18010448 -0.46996655 -0.63611459 -338.79779 0 1379900 -338.79779 -338.79779 0.33493013 -0.24368361 0.34102359 0.90745043 -338.79779 0 1380000 -338.79779 -338.79779 0.19984786 0.028403174 0.041719067 0.52942134 -338.79779 0 1380100 -338.79779 -338.79779 -0.068559185 -0.2784616 -0.025440504 0.098224551 -338.79779 0 1380200 -338.79779 -338.79779 -0.032043494 -0.23477207 0.012316522 0.12632506 -338.79779 0 1380300 -338.79779 -338.79779 -0.023270901 -0.01096745 -0.072788098 0.013942846 -338.79779 0 1380400 -338.79779 -338.79779 -0.012712854 0.0023608533 -0.050360428 0.0098610114 -338.79779 0 1380500 -338.79779 -338.79779 -0.0028384914 -0.011149587 0.0020388098 0.00059530272 -338.79779 0 1380569 -338.79779 -338.79779 0.0031755439 0.0018557941 0.0041534103 0.0035174273 -338.79779 0 Loop time of 38.1184 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.796128015 -338.79778892 -338.79778892 Force two-norm initial, final = 0.613014 7.10047e-06 Force max component initial, final = 0.558705 4.93357e-06 Final line search alpha, max atom move = 1 4.93357e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.93 | 34.93 | 34.93 | 0.0 | 91.63 Neigh | 0.78492 | 0.78492 | 0.78492 | 0.0 | 2.06 Comm | 0.7082 | 0.7082 | 0.7082 | 0.0 | 1.86 Output | 0.041272 | 0.041272 | 0.041272 | 0.0 | 0.11 Modify | 0.023096 | 0.023096 | 0.023096 | 0.0 | 0.06 Other | | 1.631 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 1380569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380569 -338.69909 -338.69909 120.0748 -140.03782 -124.77603 625.03826 -338.69909 0 1380600 -338.70164 -338.70164 -2.3044004 9.6497552 -33.971972 17.409015 -338.70164 0 1380700 -338.70194 -338.70194 -0.48108064 -2.0130169 2.555175 -1.9854001 -338.70194 0 1380800 -338.70194 -338.70194 -0.5813901 1.0722131 -0.76817411 -2.0482093 -338.70194 0 1380900 -338.70194 -338.70194 0.3651419 0.65634059 1.164932 -0.72584686 -338.70194 0 1381000 -338.70194 -338.70194 -0.028718784 -0.060656828 -0.4936061 0.46810657 -338.70194 0 1381100 -338.70194 -338.70194 -0.33931668 -0.46154471 -0.068544818 -0.48786052 -338.70194 0 1381200 -338.70194 -338.70194 0.12037205 -0.012663872 -0.043869219 0.41764924 -338.70194 0 1381300 -338.70194 -338.70194 -0.014023811 -0.16932184 0.084565643 0.042684769 -338.70194 0 1381400 -338.70194 -338.70194 -0.032158601 -0.0091303614 -0.046899163 -0.040446279 -338.70194 0 1381500 -338.70194 -338.70194 -0.0043641371 0.0070033338 -0.00047624973 -0.019619495 -338.70194 0 1381600 -338.70194 -338.70194 -0.00012467799 -0.0012312231 0.0022221161 -0.001364927 -338.70194 0 1381689 -338.70194 -338.70194 -7.6444417e-06 -8.1802493e-06 -7.4528285e-06 -7.3002472e-06 -338.70194 0 Loop time of 41.9732 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.699087958 -338.701942843 -338.701942843 Force two-norm initial, final = 0.80607 8.28398e-08 Force max component initial, final = 0.742371 1.62721e-08 Final line search alpha, max atom move = 0.5 8.13605e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.009 | 38.009 | 38.009 | 0.0 | 90.56 Neigh | 1.3588 | 1.3588 | 1.3588 | 0.0 | 3.24 Comm | 0.64338 | 0.64338 | 0.64338 | 0.0 | 1.53 Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00 Modify | 0.023271 | 0.023271 | 0.023271 | 0.0 | 0.06 Other | | 1.938 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1381689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381689 -338.58607 -338.58607 144.50349 -218.68899 -93.034933 745.23439 -338.58607 0 1381700 -338.58924 -338.58924 185.65265 79.273207 134.32468 343.36007 -338.58924 0 1381800 -338.58998 -338.58998 -3.1618919 -2.4069162 -2.1315284 -4.9472311 -338.58998 0 1381900 -338.58998 -338.58998 -0.067709376 -0.036498439 1.0671799 -1.2338096 -338.58998 0 1382000 -338.58998 -338.58998 -0.25336219 -0.32925054 -1.138408 0.70757194 -338.58998 0 1382100 -338.58998 -338.58998 0.068658548 0.058031355 0.45697885 -0.30903456 -338.58998 0 1382200 -338.58998 -338.58998 0.034486162 0.14618583 -0.16610879 0.12338144 -338.58998 0 1382300 -338.58998 -338.58998 -0.01971308 -0.0042784617 -0.048850267 -0.0060105123 -338.58998 0 1382400 -338.58998 -338.58998 -5.6228025e-05 -5.5070508e-05 -5.6285039e-05 -5.7328527e-05 -338.58998 0 1382500 -338.58998 -338.58998 -1.6668501e-06 -3.1570141e-06 6.7434214e-07 -2.5178783e-06 -338.58998 0 1382512 -338.58998 -338.58998 3.1554113e-09 -1.6715574e-07 -2.2374447e-08 1.9899642e-07 -338.58998 0 Loop time of 30.5025 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.586071652 -338.589984366 -338.589984366 Force two-norm initial, final = 0.965173 3.26447e-10 Force max component initial, final = 0.885285 2.36341e-10 Final line search alpha, max atom move = 1 2.36341e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.929 | 27.929 | 27.929 | 0.0 | 91.56 Neigh | 0.59046 | 0.59046 | 0.59046 | 0.0 | 1.94 Comm | 0.59081 | 0.59081 | 0.59081 | 0.0 | 1.94 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.01 Other | | 1.389 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1382512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382512 -338.46474 -338.46474 156.82842 -280.21613 -65.940429 816.64183 -338.46474 0 1382600 -338.46921 -338.46921 1.1317742 -22.075413 -4.7420425 30.212778 -338.46921 0 1382700 -338.46928 -338.46928 4.5268807 6.4601613 6.7234872 0.39699367 -338.46928 0 1382800 -338.46929 -338.46929 2.3752176 1.5934126 1.183391 4.3488491 -338.46929 0 1382900 -338.46929 -338.46929 -1.0933532 -2.1595117 -0.48574864 -0.63479908 -338.46929 0 1383000 -338.46929 -338.46929 -0.13656144 -0.4793373 0.24043622 -0.17078324 -338.46929 0 1383100 -338.46929 -338.46929 0.040363135 0.082675359 0.034957367 0.003456678 -338.46929 0 1383200 -338.46929 -338.46929 0.04400729 0.06061855 0.018275933 0.053127388 -338.46929 0 1383300 -338.46929 -338.46929 -0.0026145277 -0.011241002 0.0039966049 -0.00059918581 -338.46929 0 1383400 -338.46929 -338.46929 -1.0786932e-06 2.9926458e-06 -6.3650453e-06 1.363199e-07 -338.46929 0 1383481 -338.46929 -338.46929 -4.0297907e-06 -1.2064978e-05 4.7398012e-06 -4.7641958e-06 -338.46929 0 Loop time of 37.7341 on 1 procs for 969 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 = -338.464738722 -338.469287246 -338.469287246 Force two-norm initial, final = 1.06717 1.65529e-08 Force max component initial, final = 0.970322 1.43427e-08 Final line search alpha, max atom move = 1 1.43427e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.014 | 34.014 | 34.014 | 0.0 | 90.14 Neigh | 1.3837 | 1.3837 | 1.3837 | 0.0 | 3.67 Comm | 0.64773 | 0.64773 | 0.64773 | 0.0 | 1.72 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.01 Other | | 1.686 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383481 -338.34228 -338.34228 161.55889 -315.14928 -42.624549 842.4505 -338.34228 0 1383500 -338.34628 -338.34628 13.772939 13.203668 11.575117 16.540034 -338.34628 0 1383600 -338.34696 -338.34696 -1.4148517 2.0592114 -3.8614372 -2.4423294 -338.34696 0 1383700 -338.34696 -338.34696 -0.25143553 0.88599585 -1.1281891 -0.51211328 -338.34696 0 1383800 -338.34696 -338.34696 0.60533053 0.33417434 -0.092778189 1.5745954 -338.34696 0 1383900 -338.34696 -338.34696 0.40892138 0.075003268 0.085799619 1.0659612 -338.34696 0 1384000 -338.34696 -338.34696 0.10956903 0.30498997 0.28226595 -0.25854882 -338.34696 0 1384100 -338.34696 -338.34696 0.12727243 -0.0066889127 0.02614616 0.36236004 -338.34696 0 1384200 -338.34696 -338.34696 0.20435935 0.37418363 0.39403507 -0.15514065 -338.34696 0 1384300 -338.34696 -338.34696 -0.12792204 -0.11592179 -0.071709789 -0.19613455 -338.34696 0 1384394 -338.34696 -338.34696 0.044886446 0.012357379 -0.009496317 0.13179828 -338.34696 0 Loop time of 35.9473 on 1 procs for 913 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 = -338.34228115 -338.346963983 -338.346963983 Force two-norm initial, final = 1.10849 0.000163883 Force max component initial, final = 1.00123 0.000156606 Final line search alpha, max atom move = 1 0.000156606 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.158 | 33.158 | 33.158 | 0.0 | 92.24 Neigh | 0.60381 | 0.60381 | 0.60381 | 0.0 | 1.68 Comm | 0.721 | 0.721 | 0.721 | 0.0 | 2.01 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0024521 | 0.0024521 | 0.0024521 | 0.0 | 0.01 Other | | 1.462 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1384394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384394 -338.22489 -338.22489 157.93009 -323.6008 -25.109148 822.5002 -338.22489 0 1384400 -338.2278 -338.2278 -0.072459376 -24.875957 37.759667 -13.101088 -338.2278 0 1384500 -338.22921 -338.22921 -25.627337 -8.6210163 -26.997164 -41.263832 -338.22921 0 1384600 -338.22923 -338.22923 0.26535652 0.73146048 0.23811346 -0.17350438 -338.22923 0 1384700 -338.22923 -338.22923 0.43456984 -0.053648417 1.158031 0.19932688 -338.22923 0 1384800 -338.22923 -338.22923 -0.46665133 -0.2075486 -0.4901004 -0.70230499 -338.22923 0 1384900 -338.22923 -338.22923 -0.12079216 -0.0853009 -0.11636751 -0.16070805 -338.22923 0 1385000 -338.22923 -338.22923 -0.070428584 -0.083493689 -0.067964846 -0.059827217 -338.22923 0 1385100 -338.22923 -338.22923 -0.0084922904 -0.00744167 -0.013500826 -0.004534375 -338.22923 0 1385200 -338.22923 -338.22923 0.0027189874 0.0038697087 -0.0033714875 0.007658741 -338.22923 0 1385300 -338.22923 -338.22923 1.0502658e-05 -1.7236652e-05 6.1214421e-05 -1.2469795e-05 -338.22923 0 1385400 -338.22923 -338.22923 -5.6034869e-07 1.8304475e-07 -2.159374e-06 2.952832e-07 -338.22923 0 1385445 -338.22923 -338.22923 1.341306e-07 2.142528e-07 1.1113113e-07 7.7007862e-08 -338.22923 0 Loop time of 41.455 on 1 procs for 1051 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 = -338.224894306 -338.229234448 -338.229234448 Force two-norm initial, final = 1.08756 3.06619e-10 Force max component initial, final = 0.977767 2.5483e-10 Final line search alpha, max atom move = 1 2.5483e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.676 | 37.676 | 37.676 | 0.0 | 90.88 Neigh | 0.986 | 0.986 | 0.986 | 0.0 | 2.38 Comm | 0.948 | 0.948 | 0.948 | 0.0 | 2.29 Output | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.05 Modify | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.01 Other | | 1.821 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1385445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385445 -338.27606 -338.27606 -59.375374 10.193884 128.20683 -316.52683 -338.27606 0 1385500 -338.2767 -338.2767 -2.9427344 -2.1734106 -2.3185565 -4.336236 -338.2767 0 1385600 -338.27673 -338.27673 2.5785169 3.8224197 -0.21844775 4.1315787 -338.27673 0 1385700 -338.27673 -338.27673 0.18820634 -0.048442074 0.84764291 -0.23458181 -338.27673 0 1385800 -338.27673 -338.27673 -0.24099916 -0.22554769 -0.23510898 -0.2623408 -338.27673 0 1385900 -338.27673 -338.27673 0.12155194 0.25647265 0.14679259 -0.038609406 -338.27673 0 1386000 -338.27673 -338.27673 -0.030124593 -0.073948343 -0.010410827 -0.0060146096 -338.27673 0 1386100 -338.27673 -338.27673 -1.9666053e-05 -0.0005428422 -0.0080469706 0.0085308146 -338.27673 0 1386200 -338.27673 -338.27673 6.2347468e-05 6.0566941e-05 6.39666e-05 6.2508864e-05 -338.27673 0 1386245 -338.27673 -338.27673 -4.3231414e-10 2.0767849e-08 -2.9319991e-08 7.2551994e-09 -338.27673 0 Loop time of 31.7045 on 1 procs for 800 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 = -338.276057258 -338.276732686 -338.276732686 Force two-norm initial, final = 0.420147 5.66227e-11 Force max component initial, final = 0.376375 3.4857e-11 Final line search alpha, max atom move = 1 3.4857e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.781 | 28.781 | 28.781 | 0.0 | 90.78 Neigh | 0.78099 | 0.78099 | 0.78099 | 0.0 | 2.46 Comm | 0.63515 | 0.63515 | 0.63515 | 0.0 | 2.00 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.01 Other | | 1.505 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386245 -338.16828 -338.16828 140.04716 -318.03386 1.7171261 736.45822 -338.16828 0 1386300 -338.17162 -338.17162 0.17891083 34.461736 7.7251705 -41.650174 -338.17162 0 1386400 -338.17173 -338.17173 0.05120862 1.2808304 -1.2023254 0.075120847 -338.17173 0 1386500 -338.17173 -338.17173 -0.082096428 0.39068038 -0.20818225 -0.42878741 -338.17173 0 1386600 -338.17174 -338.17174 -0.076114461 -0.27595796 -0.15664392 0.2042585 -338.17174 0 1386700 -338.17174 -338.17174 0.09166279 0.22465824 0.51653545 -0.46620532 -338.17174 0 1386800 -338.17174 -338.17174 0.033640746 0.14561612 0.050780924 -0.095474803 -338.17174 0 1386900 -338.17174 -338.17174 -0.01520729 -0.0054250269 0.060889007 -0.10108585 -338.17174 0 1387000 -338.17174 -338.17174 0.071417344 0.006665384 0.0022783705 0.20530828 -338.17174 0 1387100 -338.17174 -338.17174 -0.10792698 -0.092087142 -0.16129554 -0.070398273 -338.17174 0 1387126 -338.17174 -338.17174 -0.014479776 -0.054209876 -0.027310044 0.038080591 -338.17174 0 Loop time of 32.9675 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.168282581 -338.171735454 -338.171735454 Force two-norm initial, final = 0.985642 0.000110587 Force max component initial, final = 0.875615 6.44839e-05 Final line search alpha, max atom move = 1 6.44839e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30 | 30 | 30 | 0.0 | 91.00 Neigh | 0.8625 | 0.8625 | 0.8625 | 0.0 | 2.62 Comm | 0.68018 | 0.68018 | 0.68018 | 0.0 | 2.06 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.00 Modify | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.01 Other | | 1.422 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1387126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387126 -338.07678 -338.07678 122.29899 -289.94635 5.9551853 650.88813 -338.07678 0 1387200 -338.07938 -338.07938 -25.053396 -36.374156 -36.810783 -1.9752506 -338.07938 0 1387300 -338.07944 -338.07944 -0.89092685 -2.5672066 -0.1053833 -0.00019062641 -338.07944 0 1387400 -338.07944 -338.07944 0.20683724 -0.63993449 0.4040352 0.85641101 -338.07944 0 1387500 -338.07944 -338.07944 0.014211229 -0.059590459 0.045743716 0.056480431 -338.07944 0 1387600 -338.07944 -338.07944 -0.020562534 0.0085392714 -0.010952302 -0.059274572 -338.07944 0 1387700 -338.07944 -338.07944 0.042867424 0.02134457 0.045992428 0.061265274 -338.07944 0 1387800 -338.07944 -338.07944 0.0034387513 0.01539976 0.006622592 -0.011706098 -338.07944 0 1387900 -338.07944 -338.07944 8.0064147e-06 5.6288699e-05 0.00026713473 -0.00029940418 -338.07944 0 1388000 -338.07944 -338.07944 -8.7926714e-09 5.5988286e-08 4.6120952e-08 -1.2848725e-07 -338.07944 0 1388047 -338.07944 -338.07944 -3.7427618e-09 -2.0534928e-08 -4.3144828e-09 1.3621125e-08 -338.07944 0 Loop time of 34.3103 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.076775756 -338.079439648 -338.079439648 Force two-norm initial, final = 0.875133 4.36116e-11 Force max component initial, final = 0.774056 2.4431e-11 Final line search alpha, max atom move = 1 2.4431e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.269 | 31.269 | 31.269 | 0.0 | 91.13 Neigh | 0.88596 | 0.88596 | 0.88596 | 0.0 | 2.58 Comm | 0.67075 | 0.67075 | 0.67075 | 0.0 | 1.95 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.01 Other | | 1.482 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1388047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388047 -338.00114 -338.00114 100.9492 -245.80875 7.7161761 540.94016 -338.00114 0 1388100 -338.00292 -338.00292 0.91040335 0.73922699 2.8843462 -0.89236314 -338.00292 0 1388200 -338.00296 -338.00296 -0.75045496 -4.5523926 3.0002028 -0.69917505 -338.00296 0 1388300 -338.00297 -338.00297 -2.4145 -4.1265178 -1.9845355 -1.1324466 -338.00297 0 1388400 -338.00297 -338.00297 -0.21094834 -0.26821693 -0.0060496857 -0.3585784 -338.00297 0 1388500 -338.00297 -338.00297 0.010596861 0.00089232042 0.024781146 0.0061171174 -338.00297 0 1388600 -338.00297 -338.00297 0.00022004367 8.5526956e-05 0.00227097 -0.0016963659 -338.00297 0 1388700 -338.00297 -338.00297 0.00028250221 -0.00055137955 5.8952086e-05 0.0013399341 -338.00297 0 1388800 -338.00297 -338.00297 -0.00048191065 -0.00051515939 -0.00044709017 -0.00048348238 -338.00297 0 1388848 -338.00297 -338.00297 -2.478124e-09 -1.0061188e-07 2.241272e-08 7.0764787e-08 -338.00297 0 Loop time of 29.7165 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.001141822 -338.002965427 -338.002965427 Force two-norm initial, final = 0.729605 4.90713e-10 Force max component initial, final = 0.643437 1.19717e-10 Final line search alpha, max atom move = 1 1.19717e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.329 | 27.329 | 27.329 | 0.0 | 91.96 Neigh | 0.56279 | 0.56279 | 0.56279 | 0.0 | 1.89 Comm | 0.65095 | 0.65095 | 0.65095 | 0.0 | 2.19 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.01 Other | | 1.172 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388848 -337.94345 -337.94345 75.883845 -191.75102 7.0203485 412.3822 -337.94345 0 1388900 -337.94446 -337.94446 -2.4632938 -9.6601558 9.0662773 -6.7960028 -337.94446 0 1389000 -337.94451 -337.94451 2.3838349 1.3207636 3.4257667 2.4049743 -337.94451 0 1389100 -337.94451 -337.94451 -0.63956138 -0.98115773 -0.73547118 -0.20205523 -337.94451 0 1389200 -337.94451 -337.94451 -0.029897581 0.022962001 -0.037509992 -0.075144752 -337.94451 0 1389300 -337.94451 -337.94451 0.045366226 -0.014710111 -0.012346517 0.16315531 -337.94451 0 1389348 -337.94451 -337.94451 0.072388516 0.08340797 0.073832256 0.059925321 -337.94451 0 Loop time of 18.8617 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 = -337.94345027 -337.944512959 -337.944512959 Force two-norm initial, final = 0.558465 0.000151821 Force max component initial, final = 0.490606 9.92555e-05 Final line search alpha, max atom move = 1 9.92555e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.964 | 16.964 | 16.964 | 0.0 | 89.94 Neigh | 0.77251 | 0.77251 | 0.77251 | 0.0 | 4.10 Comm | 0.38183 | 0.38183 | 0.38183 | 0.0 | 2.02 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.7419 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389348 -337.9051 -337.9051 51.745515 -126.59772 6.1479746 275.6863 -337.9051 0 1389400 -337.90556 -337.90556 -29.889828 -28.948547 -16.075182 -44.645755 -337.90556 0 1389500 -337.90558 -337.90558 -0.10926847 -4.3940703 -3.0279772 7.0942422 -337.90558 0 1389600 -337.90558 -337.90558 -0.50894897 -0.16915387 0.48713644 -1.8448295 -337.90558 0 1389700 -337.90558 -337.90558 0.047465718 0.092046992 0.017471994 0.032878168 -337.90558 0 1389800 -337.90558 -337.90558 -0.011400974 0.0061667602 -0.024481087 -0.015888595 -337.90558 0 1389900 -337.90558 -337.90558 -0.0044661848 -0.0015643277 0.0072924637 -0.019126691 -337.90558 0 1390000 -337.90558 -337.90558 -0.0091278059 -0.012999326 -0.012359293 -0.002024799 -337.90558 0 1390100 -337.90558 -337.90558 0.00020396462 0.00037255609 9.4849393e-06 0.00022985282 -337.90558 0 1390200 -337.90558 -337.90558 -2.0569853e-07 -1.5967289e-07 -8.9790603e-09 -4.4844363e-07 -337.90558 0 1390300 -337.90558 -337.90558 -9.9422419e-09 -4.2379065e-09 -1.3239114e-08 -1.2349705e-08 -337.90558 0 1390354 -337.90558 -337.90558 1.3016495e-08 8.663171e-09 2.2687533e-08 7.6987796e-09 -337.90558 0 Loop time of 37.3424 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.905102473 -337.905580071 -337.905580071 Force two-norm initial, final = 0.372631 3.08705e-11 Force max component initial, final = 0.328024 2.69959e-11 Final line search alpha, max atom move = 1 2.69959e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 91.31 Neigh | 0.76134 | 0.76134 | 0.76134 | 0.0 | 2.04 Comm | 0.79061 | 0.79061 | 0.79061 | 0.0 | 2.12 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 0.01 Other | | 1.689 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1390354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390354 -337.88696 -337.88696 23.19384 -62.674803 2.8457794 129.41054 -337.88696 0 1390400 -337.88707 -337.88707 1.3591658 5.6816979 -0.1058165 -1.498384 -337.88707 0 1390500 -337.88707 -337.88707 0.51939754 1.1132063 0.10616429 0.33882198 -337.88707 0 1390600 -337.88707 -337.88707 0.7483333 1.6954701 -0.42652079 0.97605065 -337.88707 0 1390700 -337.88707 -337.88707 -0.066881807 -0.37051613 -0.083032857 0.25290356 -337.88707 0 1390800 -337.88707 -337.88707 -0.086061604 0.003642033 -0.045390103 -0.21643674 -337.88707 0 1390900 -337.88707 -337.88707 0.0083668265 0.0076316528 0.011801231 0.0056675956 -337.88707 0 1391000 -337.88707 -337.88707 0.0079628441 0.013992557 0.013781757 -0.0038857819 -337.88707 0 1391100 -337.88707 -337.88707 0.00017467643 4.4371923e-05 0.00029229874 0.00018735863 -337.88707 0 1391136 -337.88707 -337.88707 1.4218037e-07 -8.0142758e-07 3.1832212e-07 9.0964656e-07 -337.88707 0 Loop time of 28.6743 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.886959305 -337.887073896 -337.887073896 Force two-norm initial, final = 0.177005 1.81577e-08 Force max component initial, final = 0.153995 3.71647e-09 Final line search alpha, max atom move = 1 3.71647e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.78 | 26.78 | 26.78 | 0.0 | 93.39 Neigh | 0.26647 | 0.26647 | 0.26647 | 0.0 | 0.93 Comm | 0.46429 | 0.46429 | 0.46429 | 0.0 | 1.62 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.01 Other | | 1.161 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391136 -337.88939 -337.88939 -3.7729467 6.1790995 -0.53450247 -16.963437 -337.88939 0 1391200 -337.8894 -337.8894 0.080048898 -0.66157579 -0.5277425 1.429465 -337.8894 0 1391300 -337.8894 -337.8894 0.82097856 0.49604553 0.1415449 1.8253452 -337.8894 0 1391400 -337.8894 -337.8894 0.058582047 0.080783363 0.68687499 -0.59191221 -337.8894 0 1391500 -337.8894 -337.8894 0.066667278 0.061877847 0.010365841 0.12775815 -337.8894 0 1391600 -337.8894 -337.8894 0.0034260656 0.0068734818 -0.021038494 0.02444321 -337.8894 0 1391700 -337.8894 -337.8894 0.0027271643 0.0032376869 0.0017578182 0.0031859879 -337.8894 0 1391800 -337.8894 -337.8894 -5.2971171e-05 0.0013085492 -0.00015322373 -0.001314239 -337.8894 0 1391900 -337.8894 -337.8894 1.3777845e-06 1.2791695e-05 9.078441e-06 -1.7736782e-05 -337.8894 0 1391985 -337.8894 -337.8894 7.6747881e-08 6.3476861e-07 -1.3275587e-07 -2.717691e-07 -337.8894 0 Loop time of 30.9426 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.889391583 -337.889403628 -337.889403628 Force two-norm initial, final = 0.025995 8.628e-10 Force max component initial, final = 0.0201868 7.5538e-10 Final line search alpha, max atom move = 1 7.5538e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.928 | 28.928 | 28.928 | 0.0 | 93.49 Neigh | 0.011572 | 0.011572 | 0.011572 | 0.0 | 0.04 Comm | 0.51377 | 0.51377 | 0.51377 | 0.0 | 1.66 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.01 Other | | 1.487 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391985 -337.91236 -337.91236 -31.034398 72.772186 -3.8372279 -162.03815 -337.91236 0 1392000 -337.91249 -337.91249 9.9267774 9.8128747 13.888404 6.0790538 -337.91249 0 1392100 -337.91253 -337.91253 0.23761269 -2.0494546 3.5396665 -0.77737382 -337.91253 0 1392200 -337.91253 -337.91253 1.1667399 2.1793933 -0.11557157 1.4363981 -337.91253 0 1392300 -337.91253 -337.91253 0.63397394 -0.17161338 0.97321011 1.1003251 -337.91253 0 1392400 -337.91253 -337.91253 0.17783155 0.16852823 0.32014456 0.044821852 -337.91253 0 1392500 -337.91253 -337.91253 -0.0226097 0.086525838 0.01421041 -0.16856535 -337.91253 0 1392567 -337.91253 -337.91253 -0.039337652 -0.030753714 -0.086448159 -0.00081108252 -337.91253 0 Loop time of 21.712 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.912358178 -337.912531404 -337.912531404 Force two-norm initial, final = 0.218443 0.000139716 Force max component initial, final = 0.192828 0.000102871 Final line search alpha, max atom move = 1 0.000102871 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.974 | 19.974 | 19.974 | 0.0 | 92.00 Neigh | 0.39965 | 0.39965 | 0.39965 | 0.0 | 1.84 Comm | 0.27401 | 0.27401 | 0.27401 | 0.0 | 1.26 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 1.062 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392567 -337.95536 -337.95536 -56.829437 136.99798 -6.8987159 -300.58758 -337.95536 0 1392600 -337.95591 -337.95591 7.743225 -4.3179922 -2.0911298 29.638797 -337.95591 0 1392700 -337.95594 -337.95594 -0.039881854 0.67585787 -0.83650141 0.04099798 -337.95594 0 1392800 -337.95594 -337.95594 0.33979956 0.50019338 -0.40643736 0.92564267 -337.95594 0 1392900 -337.95594 -337.95594 -0.062924834 0.01349408 -0.1949914 -0.0072771785 -337.95594 0 1393000 -337.95594 -337.95594 0.056834371 -0.11069858 0.25712589 0.02407581 -337.95594 0 1393100 -337.95594 -337.95594 -0.013711721 0.093233862 -0.1267513 -0.0076177297 -337.95594 0 1393200 -337.95594 -337.95594 0.028808953 0.10695087 -0.1248313 0.10430728 -337.95594 0 1393300 -337.95594 -337.95594 -0.011059114 -0.010146889 -0.021119337 -0.0019111154 -337.95594 0 1393400 -337.95594 -337.95594 -0.00042623979 0.00095303531 -0.0041318816 0.0019001269 -337.95594 0 1393500 -337.95594 -337.95594 -0.00018690319 5.3106972e-05 -0.00038013528 -0.00023368127 -337.95594 0 1393600 -337.95594 -337.95594 -5.1756438e-05 2.4997459e-05 -8.2531231e-05 -9.7735541e-05 -337.95594 0 1393605 -337.95594 -337.95594 1.3456296e-05 -4.9867799e-05 9.0533338e-05 -2.9665014e-07 -337.95594 0 Loop time of 38.1768 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.955358064 -337.955938881 -337.955938881 Force two-norm initial, final = 0.405699 3.02211e-07 Force max component initial, final = 0.357683 1.07724e-07 Final line search alpha, max atom move = 1 1.07724e-07 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.449 | 35.449 | 35.449 | 0.0 | 92.85 Neigh | 0.23803 | 0.23803 | 0.23803 | 0.0 | 0.62 Comm | 0.56706 | 0.56706 | 0.56706 | 0.0 | 1.49 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0026925 | 0.0026925 | 0.0026925 | 0.0 | 0.01 Other | | 1.92 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393605 -338.0174 -338.0174 -79.703419 197.85793 -7.8563722 -429.11181 -338.0174 0 1393700 -338.01856 -338.01856 2.3829543 -4.7979051 2.0435554 9.9032127 -338.01856 0 1393800 -338.01859 -338.01859 2.2737951 2.2592692 2.3157973 2.2463189 -338.01859 0 1393900 -338.01859 -338.01859 -0.25951501 0.47461643 -1.1879565 -0.065204921 -338.01859 0 1394000 -338.01859 -338.01859 0.16977533 0.079512035 0.30465784 0.12515611 -338.01859 0 1394100 -338.01859 -338.01859 0.071865101 -0.062036682 0.21804473 0.059587256 -338.01859 0 1394200 -338.01859 -338.01859 0.0056426362 -0.031274475 0.021042136 0.027160248 -338.01859 0 1394300 -338.01859 -338.01859 0.0067742316 0.00578816 0.0083846367 0.006149898 -338.01859 0 1394400 -338.01859 -338.01859 -0.0033400326 -0.0032711255 -0.0090089028 0.0022599305 -338.01859 0 1394500 -338.01859 -338.01859 -0.00064210627 0.0001374047 -0.0020928742 2.9150719e-05 -338.01859 0 1394600 -338.01859 -338.01859 -0.00038872317 -0.00085656589 0.00031798745 -0.00062759107 -338.01859 0 1394662 -338.01859 -338.01859 0.0005413246 0.00065453806 0.00047615673 0.00049327901 -338.01859 0 Loop time of 39.8157 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.017400251 -338.018591497 -338.018591497 Force two-norm initial, final = 0.580112 1.46357e-06 Force max component initial, final = 0.510561 7.78554e-07 Final line search alpha, max atom move = 1 7.78554e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.137 | 36.137 | 36.137 | 0.0 | 90.76 Neigh | 1.1033 | 1.1033 | 1.1033 | 0.0 | 2.77 Comm | 0.80382 | 0.80382 | 0.80382 | 0.0 | 2.02 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.0026934 | 0.0026934 | 0.0026934 | 0.0 | 0.01 Other | | 1.769 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 94 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394662 -338.09691 -338.09691 -101.52189 246.24839 -7.130337 -543.68374 -338.09691 0 1394700 -338.09874 -338.09874 -38.539698 -72.761186 -5.1733947 -37.684515 -338.09874 0 1394800 -338.09885 -338.09885 -2.9976033 -2.1046332 0.96036548 -7.8485421 -338.09885 0 1394900 -338.09885 -338.09885 -2.7837203 -4.5890602 -3.0603964 -0.70170434 -338.09885 0 1395000 -338.09886 -338.09886 0.54002471 2.2219887 1.3742891 -1.9762037 -338.09886 0 1395100 -338.09886 -338.09886 0.1956403 0.43050201 -0.12663678 0.28305567 -338.09886 0 1395200 -338.09886 -338.09886 0.030921406 0.014163052 0.036081351 0.042519815 -338.09886 0 1395300 -338.09886 -338.09886 0.0024452783 0.01258245 -0.01050493 0.0052583154 -338.09886 0 1395400 -338.09886 -338.09886 0.00020547785 0.0031431092 -0.002460253 -6.6422635e-05 -338.09886 0 1395500 -338.09886 -338.09886 -7.9132618e-06 1.3660239e-05 1.8527177e-05 -5.5927202e-05 -338.09886 0 1395600 -338.09886 -338.09886 -4.2576565e-07 -4.6357253e-07 -5.2228081e-07 -2.9144359e-07 -338.09886 0 1395614 -338.09886 -338.09886 -2.4279429e-09 -2.707669e-08 2.4704434e-08 -4.9115731e-09 -338.09886 0 Loop time of 36.4274 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 = -338.096913409 -338.098857064 -338.098857064 Force two-norm initial, final = 0.732794 1.93626e-10 Force max component initial, final = 0.646786 4.23265e-11 Final line search alpha, max atom move = 1 4.23265e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.666 | 32.666 | 32.666 | 0.0 | 89.67 Neigh | 1.3635 | 1.3635 | 1.3635 | 0.0 | 3.74 Comm | 0.66147 | 0.66147 | 0.66147 | 0.0 | 1.82 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.002497 | 0.002497 | 0.002497 | 0.0 | 0.01 Other | | 1.733 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395614 -338.19161 -338.19161 -119.92631 284.14902 -4.6419789 -639.28596 -338.19161 0 1395700 -338.1943 -338.1943 -0.15225908 6.8974125 3.1339127 -10.488102 -338.1943 0 1395800 -338.19435 -338.19435 -1.5172175 1.0011137 -0.6817308 -4.8710353 -338.19435 0 1395900 -338.19435 -338.19435 0.19740329 1.2471365 0.26991456 -0.92484114 -338.19435 0 1396000 -338.19435 -338.19435 -0.14090443 0.30076702 -1.0613404 0.33786012 -338.19435 0 1396100 -338.19435 -338.19435 0.021921878 0.015622031 0.023762196 0.026381406 -338.19435 0 1396200 -338.19435 -338.19435 0.00011446324 0.0014459033 0.0058155718 -0.0069180854 -338.19435 0 1396208 -338.19435 -338.19435 -0.011411606 -0.01700609 0.0020951029 -0.019323831 -338.19435 0 Loop time of 23.5712 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.191614893 -338.194350072 -338.194350072 Force two-norm initial, final = 0.859082 3.65658e-05 Force max component initial, final = 0.760379 2.29873e-05 Final line search alpha, max atom move = 1 2.29873e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.279 | 20.279 | 20.279 | 0.0 | 86.03 Neigh | 1.6854 | 1.6854 | 1.6854 | 0.0 | 7.15 Comm | 0.46898 | 0.46898 | 0.46898 | 0.0 | 1.99 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 1.136 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396208 -338.29828 -338.29828 -135.87256 303.17595 0.41756964 -711.2112 -338.29828 0 1396300 -338.30168 -338.30168 -0.37314857 2.3907258 -1.5763078 -1.9338637 -338.30168 0 1396400 -338.30173 -338.30173 0.44440679 0.90905117 -0.29257091 0.71674011 -338.30173 0 1396500 -338.30173 -338.30173 -0.26168244 -0.90702135 0.89849164 -0.77651762 -338.30173 0 1396600 -338.30173 -338.30173 0.22795837 0.32267733 0.14226411 0.21893366 -338.30173 0 1396700 -338.30173 -338.30173 0.21551649 0.026764789 0.31043671 0.30934796 -338.30173 0 1396800 -338.30173 -338.30173 -0.075143802 -0.021206824 -0.24310642 0.038881841 -338.30173 0 1396900 -338.30173 -338.30173 -0.040818563 -0.072449188 -0.026768224 -0.023238276 -338.30173 0 1397000 -338.30173 -338.30173 -0.0031451799 0.0024065131 -0.0059539948 -0.005888058 -338.30173 0 1397100 -338.30173 -338.30173 -0.0012286946 -0.0024938681 0.0017250253 -0.002917241 -338.30173 0 1397143 -338.30173 -338.30173 0.00016130658 0.0002074423 0.00019482817 8.1649264e-05 -338.30173 0 Loop time of 35.0658 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.29828042 -338.301732815 -338.301732815 Force two-norm initial, final = 0.9498 4.72433e-07 Force max component initial, final = 0.845749 2.46563e-07 Final line search alpha, max atom move = 1 2.46563e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.446 | 32.446 | 32.446 | 0.0 | 92.53 Neigh | 0.674 | 0.674 | 0.674 | 0.0 | 1.92 Comm | 0.48812 | 0.48812 | 0.48812 | 0.0 | 1.39 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.022894 | 0.022894 | 0.022894 | 0.0 | 0.07 Other | | 1.434 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1397143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397143 -338.41266 -338.41266 -141.23767 310.95129 10.461766 -745.12607 -338.41266 0 1397200 -338.41633 -338.41633 6.8754823 5.3221107 38.59934 -23.295003 -338.41633 0 1397300 -338.41658 -338.41658 -3.8583113 -7.2240483 1.5478735 -5.8987591 -338.41658 0 1397400 -338.41658 -338.41658 0.30203123 0.21452886 1.5582619 -0.86669707 -338.41658 0 1397500 -338.41658 -338.41658 0.015931013 0.36690667 0.790481 -1.1095946 -338.41658 0 1397600 -338.41658 -338.41658 -0.384944 -0.41194783 -0.49145108 -0.2514331 -338.41658 0 1397700 -338.41658 -338.41658 -0.083198075 -0.036325591 -0.34424395 0.13097532 -338.41658 0 1397800 -338.41658 -338.41658 0.021732033 0.079448288 0.091732006 -0.1059842 -338.41658 0 1397900 -338.41658 -338.41658 0.022081443 0.010718644 0.043488534 0.012037152 -338.41658 0 1398000 -338.41658 -338.41658 0.00036659627 -0.0017015073 0.0007405864 0.0020607097 -338.41658 0 1398100 -338.41658 -338.41658 -9.2913983e-05 -0.00056059578 -4.427548e-05 0.00032612932 -338.41658 0 1398200 -338.41658 -338.41658 0.0001128707 0.00011884639 0.00012267406 9.709165e-05 -338.41658 0 1398300 -338.41658 -338.41658 -4.6110784e-09 -1.0094594e-09 -2.1789351e-09 -1.0644841e-08 -338.41658 0 1398358 -338.41658 -338.41658 6.28783e-10 8.8310957e-09 -7.680284e-10 -6.1767183e-09 -338.41658 0 Loop time of 45.4936 on 1 procs for 1215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.412662481 -338.416584641 -338.416584641 Force two-norm initial, final = 0.992817 1.88234e-11 Force max component initial, final = 0.88587 1.04938e-11 Final line search alpha, max atom move = 1 1.04938e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.763 | 41.763 | 41.763 | 0.0 | 91.80 Neigh | 0.87114 | 0.87114 | 0.87114 | 0.0 | 1.91 Comm | 0.69599 | 0.69599 | 0.69599 | 0.0 | 1.53 Output | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.00 Modify | 0.0031419 | 0.0031419 | 0.0031419 | 0.0 | 0.01 Other | | 2.159 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398358 -338.52923 -338.52923 -144.43211 292.91732 23.712658 -749.9263 -338.52923 0 1398400 -338.53297 -338.53297 66.70667 54.528041 70.162047 75.429922 -338.53297 0 1398500 -338.53328 -338.53328 -2.1935196 -8.4138677 3.9732317 -2.1399228 -338.53328 0 1398600 -338.53329 -338.53329 0.23202234 -0.41474943 0.44272406 0.66809238 -338.53329 0 1398700 -338.53329 -338.53329 -0.42797484 -0.46322539 -1.1697874 0.34908824 -338.53329 0 1398800 -338.53329 -338.53329 0.039011717 0.066454975 0.03068603 0.019894146 -338.53329 0 1398900 -338.53329 -338.53329 0.003777921 -0.013008246 0.01737703 0.0069649796 -338.53329 0 1399000 -338.53329 -338.53329 0.006397057 0.029391802 0.0017926172 -0.011993248 -338.53329 0 1399100 -338.53329 -338.53329 6.4318691e-05 0.00065053964 0.00059511585 -0.0010526994 -338.53329 0 1399200 -338.53329 -338.53329 4.7098058e-08 4.8766942e-08 4.5142197e-08 4.7385034e-08 -338.53329 0 1399300 -338.53329 -338.53329 -4.3639974e-09 -1.1668228e-08 4.1315759e-09 -5.5553405e-09 -338.53329 0 1399334 -338.53329 -338.53329 3.473102e-09 5.2251365e-09 1.2216293e-09 3.9725402e-09 -338.53329 0 Loop time of 36.6362 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.529227771 -338.533286724 -338.533286724 Force two-norm initial, final = 0.991008 9.63046e-12 Force max component initial, final = 0.891364 6.20738e-12 Final line search alpha, max atom move = 1 6.20738e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.215 | 33.215 | 33.215 | 0.0 | 90.66 Neigh | 0.81327 | 0.81327 | 0.81327 | 0.0 | 2.22 Comm | 0.82805 | 0.82805 | 0.82805 | 0.0 | 2.26 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.01 Other | | 1.777 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399334 -338.64146 -338.64146 -135.0989 257.46769 45.008238 -707.77264 -338.64146 0 1399400 -338.64501 -338.64501 12.617943 29.171053 17.647747 -8.9649715 -338.64501 0 1399500 -338.64518 -338.64518 0.27748405 -0.55996892 1.840737 -0.44831591 -338.64518 0 1399600 -338.64519 -338.64519 -3.894099 -5.1613994 -3.5352168 -2.985681 -338.64519 0 1399700 -338.64519 -338.64519 0.036646335 -0.20553072 0.060485212 0.25498451 -338.64519 0 1399800 -338.64519 -338.64519 -0.15617975 -0.089161577 0.057490037 -0.43686772 -338.64519 0 1399900 -338.64519 -338.64519 -0.20506967 -0.41724477 -0.18678625 -0.011177996 -338.64519 0 1400000 -338.64519 -338.64519 -0.058679786 0.052989953 -0.099130929 -0.12989838 -338.64519 0 1400100 -338.64519 -338.64519 0.0080443608 0.01151733 0.010030315 0.002585438 -338.64519 0 1400200 -338.64519 -338.64519 -6.094615e-06 -3.3508396e-06 -5.8594698e-06 -9.0735356e-06 -338.64519 0 1400300 -338.64519 -338.64519 -7.5038857e-08 -1.0295158e-07 -3.2131201e-08 -9.0033792e-08 -338.64519 0 1400343 -338.64519 -338.64519 -6.4448033e-09 -1.771091e-09 -1.7658344e-08 9.502534e-11 -338.64519 0 Loop time of 38.0693 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.641459631 -338.645186252 -338.645186252 Force two-norm initial, final = 0.92935 2.55107e-11 Force max component initial, final = 0.84106 2.09803e-11 Final line search alpha, max atom move = 1 2.09803e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.693 | 34.693 | 34.693 | 0.0 | 91.13 Neigh | 1.0818 | 1.0818 | 1.0818 | 0.0 | 2.84 Comm | 0.672 | 0.672 | 0.672 | 0.0 | 1.77 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 0.01 Other | | 1.619 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1400343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400343 -338.74199 -338.74199 -121.48487 193.60622 67.832514 -625.89334 -338.74199 0 1400400 -338.74475 -338.74475 -25.155386 -55.512161 7.3269319 -27.280929 -338.74475 0 1400500 -338.74495 -338.74495 1.7970704 -1.438979 12.091018 -5.260828 -338.74495 0 1400600 -338.74496 -338.74496 0.92755169 -1.1227659 1.3674022 2.5380188 -338.74496 0 1400700 -338.74496 -338.74496 -0.057151905 0.33248594 -0.18068192 -0.32325973 -338.74496 0 1400800 -338.74496 -338.74496 -0.025923789 -0.13702693 -0.11132312 0.17057868 -338.74496 0 1400900 -338.74496 -338.74496 0.11629565 0.12551014 0.11282545 0.11055134 -338.74496 0 1401000 -338.74496 -338.74496 -0.040835973 -0.122233 -0.1115054 0.11123048 -338.74496 0 1401100 -338.74496 -338.74496 0.0059981627 0.0018819697 0.039583659 -0.02347114 -338.74496 0 1401200 -338.74496 -338.74496 -0.0015636264 0.00050696408 -0.0016815231 -0.0035163202 -338.74496 0 1401221 -338.74496 -338.74496 0.00073644656 0.00032730717 -0.00065670977 0.0025387423 -338.74496 0 Loop time of 33.5002 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.741986216 -338.744961224 -338.744961224 Force two-norm initial, final = 0.812324 3.68297e-06 Force max component initial, final = 0.7436 3.01679e-06 Final line search alpha, max atom move = 1 3.01679e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.389 | 30.389 | 30.389 | 0.0 | 90.71 Neigh | 1.1623 | 1.1623 | 1.1623 | 0.0 | 3.47 Comm | 0.42176 | 0.42176 | 0.42176 | 0.0 | 1.26 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 1.524 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1401221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401221 -338.82346 -338.82346 -97.763945 112.67847 95.246531 -501.21683 -338.82346 0 1401300 -338.82539 -338.82539 6.9817244 -4.1068441 14.377125 10.674893 -338.82539 0 1401400 -338.82541 -338.82541 -1.0352064 -2.9557547 -0.94358223 0.79371765 -338.82541 0 1401500 -338.82541 -338.82541 -0.71741297 -1.2469078 -1.8098981 0.90456697 -338.82541 0 1401600 -338.82541 -338.82541 0.10167597 0.41902142 -0.1367414 0.02274789 -338.82541 0 1401700 -338.82541 -338.82541 -0.0050728144 -0.0061865121 -0.0027504707 -0.0062814604 -338.82541 0 1401800 -338.82541 -338.82541 -3.5135906e-05 -3.3161331e-05 -4.6279517e-05 -2.596687e-05 -338.82541 0 1401900 -338.82541 -338.82541 -1.8488487e-07 -1.642219e-07 -2.1779765e-07 -1.7263505e-07 -338.82541 0 1401937 -338.82541 -338.82541 1.3618711e-08 1.5387414e-08 1.1618486e-08 1.3850234e-08 -338.82541 0 Loop time of 27.0395 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.823462093 -338.825411437 -338.825411437 Force two-norm initial, final = 0.645147 3.87357e-11 Force max component initial, final = 0.595365 1.82725e-11 Final line search alpha, max atom move = 1 1.82725e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.716 | 24.716 | 24.716 | 0.0 | 91.41 Neigh | 0.72267 | 0.72267 | 0.72267 | 0.0 | 2.67 Comm | 0.46376 | 0.46376 | 0.46376 | 0.0 | 1.72 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.01 Other | | 1.135 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1401937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401937 -338.87962 -338.87962 -65.971566 16.526466 125.22445 -339.66561 -338.87962 0 1402000 -338.88049 -338.88049 -2.0754626 7.4815337 -19.966126 6.2582049 -338.88049 0 1402100 -338.88054 -338.88054 -1.481992 -0.18328703 -1.9850685 -2.2776203 -338.88054 0 1402200 -338.88054 -338.88054 -0.62710632 -0.34553839 -0.46284107 -1.0729395 -338.88054 0 1402300 -338.88054 -338.88054 0.41323441 1.1617656 -0.32513347 0.4030711 -338.88054 0 1402400 -338.88054 -338.88054 0.096503702 -0.02874068 0.21874129 0.099510497 -338.88054 0 1402500 -338.88054 -338.88054 -0.028328437 -0.014962208 -0.045058797 -0.024964308 -338.88054 0 1402600 -338.88054 -338.88054 0.0048946035 0.0067572809 0.0048653698 0.0030611597 -338.88054 0 1402700 -338.88054 -338.88054 2.6877973e-06 3.5140368e-05 -2.9880814e-05 2.8038375e-06 -338.88054 0 1402758 -338.88054 -338.88054 -1.102417e-06 -1.0566871e-06 -1.2553858e-06 -9.9517813e-07 -338.88054 0 Loop time of 30.8272 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879618217 -338.880542415 -338.880542415 Force two-norm initial, final = 0.447267 2.29054e-09 Force max component initial, final = 0.403408 1.4907e-09 Final line search alpha, max atom move = 1 1.4907e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.87 | 27.87 | 27.87 | 0.0 | 90.41 Neigh | 0.80281 | 0.80281 | 0.80281 | 0.0 | 2.60 Comm | 0.73562 | 0.73562 | 0.73562 | 0.0 | 2.39 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 1.416 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 66 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 : 1402758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402758 -338.9066 -338.9066 -33.352562 -90.024105 153.68824 -163.72182 -338.9066 0 1402800 -338.90683 -338.90683 -0.84541531 -0.21252969 0.45788217 -2.7815984 -338.90683 0 1402900 -338.90684 -338.90684 0.99817145 -5.1409209 7.6481747 0.48726047 -338.90684 0 1403000 -338.90684 -338.90684 -0.37598135 -0.71535629 -0.69224809 0.27966033 -338.90684 0 1403100 -338.90684 -338.90684 0.33185486 -0.00474487 -0.16814867 1.1684581 -338.90684 0 1403200 -338.90684 -338.90684 -0.090956351 -0.13780787 -0.13785235 0.0027911603 -338.90684 0 1403300 -338.90684 -338.90684 0.0593476 0.034669248 0.069138537 0.074235015 -338.90684 0 1403400 -338.90684 -338.90684 0.0048894595 0.022474906 0.043907924 -0.051714452 -338.90684 0 1403500 -338.90684 -338.90684 -8.6032043e-05 0.00020608039 -0.00030629417 -0.00015788236 -338.90684 0 1403537 -338.90684 -338.90684 0.00051906422 0.0002621767 0.0007012072 0.00059380875 -338.90684 0 Loop time of 28.8395 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.906600455 -338.906840876 -338.906840876 Force two-norm initial, final = 0.293539 3.11295e-06 Force max component initial, final = 0.194428 8.32561e-07 Final line search alpha, max atom move = 1 8.32561e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.546 | 26.546 | 26.546 | 0.0 | 92.05 Neigh | 0.35916 | 0.35916 | 0.35916 | 0.0 | 1.25 Comm | 0.70599 | 0.70599 | 0.70599 | 0.0 | 2.45 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.226 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1403537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403537 -338.90396 -338.90396 3.6330984 -189.78886 178.99894 21.68922 -338.90396 0 1403600 -338.90402 -338.90402 -0.55782042 -3.2074696 -1.1337796 2.6677879 -338.90402 0 1403700 -338.90402 -338.90402 0.48494457 0.99548778 1.5667666 -1.1074207 -338.90402 0 1403800 -338.90402 -338.90402 -0.27092761 -1.3830686 0.60756899 -0.037283232 -338.90402 0 1403900 -338.90402 -338.90402 0.3368856 0.39045905 0.26037578 0.35982198 -338.90402 0 1404000 -338.90402 -338.90402 -0.29857603 -0.50646608 -0.43531021 0.04604821 -338.90402 0 1404100 -338.90402 -338.90402 -2.1067594e-05 0.032575429 0.034597767 -0.067236399 -338.90402 0 1404200 -338.90402 -338.90402 0.036712523 0.056616595 -0.015163072 0.068684047 -338.90402 0 1404300 -338.90402 -338.90402 5.0739633e-06 0.00059725896 -0.00062594119 4.3904118e-05 -338.90402 0 1404400 -338.90402 -338.90402 -2.8103723e-08 -3.6505228e-09 -5.8405069e-08 -2.2255578e-08 -338.90402 0 1404464 -338.90402 -338.90402 2.9377829e-09 1.5769886e-09 3.5338803e-09 3.7024799e-09 -338.90402 0 Loop time of 34.0176 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.903957492 -338.904020596 -338.904020596 Force two-norm initial, final = 0.311455 1.26806e-11 Force max component initial, final = 0.225373 4.39662e-12 Final line search alpha, max atom move = 1 4.39662e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.772 | 31.772 | 31.772 | 0.0 | 93.40 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.34 Comm | 0.55217 | 0.55217 | 0.55217 | 0.0 | 1.62 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0024395 | 0.0024395 | 0.0024395 | 0.0 | 0.01 Other | | 1.573 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404464 -338.8748 -338.8748 34.891969 -275.84123 195.67685 184.84028 -338.8748 0 1404500 -338.87514 -338.87514 -1.9881563 -4.0936851 -4.5366746 2.6658908 -338.87514 0 1404600 -338.87516 -338.87516 0.024816931 0.081024102 -0.051668398 0.045095089 -338.87516 0 1404700 -338.87516 -338.87516 0.9731688 0.88925678 0.91792715 1.1123225 -338.87516 0 1404800 -338.87516 -338.87516 -0.23694051 -0.10262386 -0.26945417 -0.33874349 -338.87516 0 1404900 -338.87516 -338.87516 0.0068528582 -0.029985188 0.015473545 0.035070217 -338.87516 0 1405000 -338.87516 -338.87516 0.029699561 0.058269957 0.033523607 -0.0026948813 -338.87516 0 1405100 -338.87516 -338.87516 -0.00019343218 -0.0016628633 -0.0021010748 0.0031836416 -338.87516 0 1405200 -338.87516 -338.87516 0.00014060153 0.00011007971 0.00017031833 0.00014140657 -338.87516 0 1405300 -338.87516 -338.87516 2.142722e-08 1.720439e-08 2.8596544e-08 1.8480726e-08 -338.87516 0 1405393 -338.87516 -338.87516 8.852875e-10 9.9812955e-10 4.9429509e-09 -3.2852179e-09 -338.87516 0 Loop time of 34.3054 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874804273 -338.875158637 -338.875158637 Force two-norm initial, final = 0.462657 9.55585e-12 Force max component initial, final = 0.327561 5.86874e-12 Final line search alpha, max atom move = 1 5.86874e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.858 | 31.858 | 31.858 | 0.0 | 92.87 Neigh | 0.30587 | 0.30587 | 0.30587 | 0.0 | 0.89 Comm | 0.65333 | 0.65333 | 0.65333 | 0.0 | 1.90 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0024204 | 0.0024204 | 0.0024204 | 0.0 | 0.01 Other | | 1.485 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1405393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405393 -338.82498 -338.82498 62.300515 -334.48166 202.20799 319.17522 -338.82498 0 1405400 -338.82559 -338.82559 -63.19379 -134.40715 81.24855 -136.42277 -338.82559 0 1405500 -338.82583 -338.82583 5.6766025 4.4719931 10.641792 1.916022 -338.82583 0 1405600 -338.82584 -338.82584 -0.0035104467 0.82925647 0.49604828 -1.3358361 -338.82584 0 1405700 -338.82584 -338.82584 -0.077099542 0.93066532 0.11245818 -1.2744221 -338.82584 0 1405800 -338.82584 -338.82584 -0.17179339 -0.16694487 0.035635309 -0.38407062 -338.82584 0 1405900 -338.82584 -338.82584 0.095214202 -0.009667199 0.072906925 0.22240288 -338.82584 0 1405995 -338.82584 -338.82584 -0.026940718 -0.0086159067 -0.022948528 -0.049257719 -338.82584 0 Loop time of 22.5395 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.824976083 -338.825836792 -338.825836792 Force two-norm initial, final = 0.609885 6.7974e-05 Force max component initial, final = 0.397222 5.84907e-05 Final line search alpha, max atom move = 1 5.84907e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.573 | 20.573 | 20.573 | 0.0 | 91.27 Neigh | 0.51265 | 0.51265 | 0.51265 | 0.0 | 2.27 Comm | 0.38261 | 0.38261 | 0.38261 | 0.0 | 1.70 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.10 Other | | 1.049 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1405995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405995 -338.76171 -338.76171 78.827686 -371.24183 200.34136 407.38352 -338.76171 0 1406000 -338.76259 -338.76259 1.352812 3.569773 -1.7259642 2.2146272 -338.76259 0 1406100 -338.76303 -338.76303 8.2870274 11.337485 -12.36929 25.892886 -338.76303 0 1406200 -338.76303 -338.76303 -0.2159626 -0.21509133 -0.45508761 0.022291144 -338.76303 0 1406300 -338.76303 -338.76303 -0.15467256 0.061070975 0.40333734 -0.92842601 -338.76303 0 1406400 -338.76303 -338.76303 -0.037158601 -0.094200443 -0.048078692 0.030803331 -338.76303 0 1406500 -338.76303 -338.76303 0.043662447 0.12876261 0.064728415 -0.062503685 -338.76303 0 1406600 -338.76303 -338.76303 0.009980917 -0.010460227 0.010961099 0.029441879 -338.76303 0 1406700 -338.76303 -338.76303 -0.00029783929 0.0010633156 -0.0031953857 0.0012385523 -338.76303 0 1406800 -338.76303 -338.76303 0.0020448597 0.0027346036 0.0051806336 -0.0017806581 -338.76303 0 1406900 -338.76303 -338.76303 8.5974338e-05 3.9844957e-05 6.7942972e-05 0.00015013508 -338.76303 0 1406950 -338.76303 -338.76303 -1.0532707e-06 5.5867487e-06 3.2202153e-06 -1.1966776e-05 -338.76303 0 Loop time of 35.4561 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.761710571 -338.763032674 -338.763032674 Force two-norm initial, final = 0.711242 2.89094e-08 Force max component initial, final = 0.483842 1.42108e-08 Final line search alpha, max atom move = 1 1.42108e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.754 | 32.754 | 32.754 | 0.0 | 92.38 Neigh | 0.48694 | 0.48694 | 0.48694 | 0.0 | 1.37 Comm | 0.49466 | 0.49466 | 0.49466 | 0.0 | 1.40 Output | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.06 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.06 Other | | 1.677 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406950 -338.69237 -338.69237 87.376038 -377.99383 188.00627 452.11567 -338.69237 0 1407000 -338.69387 -338.69387 -2.6148984 -1.77164 10.180645 -16.2537 -338.69387 0 1407100 -338.69393 -338.69393 -1.3386357 -4.7134478 -0.37593073 1.0734715 -338.69393 0 1407200 -338.69393 -338.69393 0.18266876 -0.29270261 0.28868387 0.55202501 -338.69393 0 1407300 -338.69393 -338.69393 -0.23824789 -0.04644909 -0.21854467 -0.4497499 -338.69393 0 1407400 -338.69393 -338.69393 -0.7021621 -0.84399869 -0.69888209 -0.56360552 -338.69393 0 1407500 -338.69393 -338.69393 -0.056565931 -0.15565035 -0.1473847 0.13333725 -338.69393 0 1407600 -338.69393 -338.69393 0.0014981808 -0.041916061 0.012787109 0.033623494 -338.69393 0 1407700 -338.69393 -338.69393 0.014751337 0.03476771 0.035958239 -0.026471936 -338.69393 0 1407800 -338.69393 -338.69393 -1.7349511e-07 -1.6010299e-06 8.6231475e-07 2.1822985e-07 -338.69393 0 1407851 -338.69393 -338.69393 1.8365826e-08 2.2172722e-07 1.7513828e-07 -3.4176803e-07 -338.69393 0 Loop time of 33.5 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.692370137 -338.693931486 -338.693931486 Force two-norm initial, final = 0.75166 6.1284e-10 Force max component initial, final = 0.537031 4.05907e-10 Final line search alpha, max atom move = 1 4.05907e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.464 | 30.464 | 30.464 | 0.0 | 90.94 Neigh | 0.81325 | 0.81325 | 0.81325 | 0.0 | 2.43 Comm | 0.58412 | 0.58412 | 0.58412 | 0.0 | 1.74 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0023735 | 0.0023735 | 0.0023735 | 0.0 | 0.01 Other | | 1.635 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407851 -338.62365 -338.62365 87.999638 -357.98307 169.4621 452.51989 -338.62365 0 1407900 -338.62511 -338.62511 -11.767271 -53.195115 -37.247229 55.140531 -338.62511 0 1408000 -338.62516 -338.62516 -0.48515902 1.5665788 1.5772892 -4.599345 -338.62516 0 1408100 -338.62517 -338.62517 0.6650401 3.4313684 1.8057799 -3.2420279 -338.62517 0 1408200 -338.62517 -338.62517 0.28219622 0.1766301 0.10654772 0.56341083 -338.62517 0 1408300 -338.62517 -338.62517 -0.12067403 0.03506349 -0.17163714 -0.22544844 -338.62517 0 1408400 -338.62517 -338.62517 -0.014757746 -0.13694007 -0.14157958 0.23424641 -338.62517 0 1408500 -338.62517 -338.62517 -0.034683995 -0.07225429 -0.027022394 -0.0047753006 -338.62517 0 1408600 -338.62517 -338.62517 -0.026064031 -0.028185618 -0.025016653 -0.024989824 -338.62517 0 1408700 -338.62517 -338.62517 -8.3158241e-06 -4.3953117e-06 -1.0301626e-05 -1.0250535e-05 -338.62517 0 1408800 -338.62517 -338.62517 9.718768e-09 9.6069478e-09 3.0592138e-09 1.6490142e-08 -338.62517 0 1408841 -338.62517 -338.62517 4.1519102e-09 -3.0143763e-10 2.5957435e-09 1.0161425e-08 -338.62517 0 Loop time of 37.4007 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.623648415 -338.625167836 -338.625167836 Force two-norm initial, final = 0.731635 1.29939e-11 Force max component initial, final = 0.537588 1.207e-11 Final line search alpha, max atom move = 1 1.207e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.737 | 33.737 | 33.737 | 0.0 | 90.20 Neigh | 1.5306 | 1.5306 | 1.5306 | 0.0 | 4.09 Comm | 0.46767 | 0.46767 | 0.46767 | 0.0 | 1.25 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.0025282 | 0.0025282 | 0.0025282 | 0.0 | 0.01 Other | | 1.662 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1408841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408841 -338.56107 -338.56107 80.05257 -317.96077 144.08821 414.03027 -338.56107 0 1408900 -338.56227 -338.56227 17.606032 32.214726 11.061616 9.5417525 -338.56227 0 1409000 -338.56232 -338.56232 -3.8354883 -1.0569804 -4.7814937 -5.667991 -338.56232 0 1409100 -338.56232 -338.56232 -0.39983853 -1.380482 0.96300577 -0.78203938 -338.56232 0 1409200 -338.56232 -338.56232 -0.20672841 0.0031282186 -0.19607395 -0.42723951 -338.56232 0 1409300 -338.56232 -338.56232 -0.12393525 -0.19061992 -0.013575412 -0.16761042 -338.56232 0 1409400 -338.56232 -338.56232 -0.032251937 -0.024834233 -0.050417519 -0.021504059 -338.56232 0 1409484 -338.56232 -338.56232 0.0039426844 0.004233725 0.0073797044 0.00021462389 -338.56232 0 Loop time of 24.2683 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.561073382 -338.562324456 -338.562324456 Force two-norm initial, final = 0.659386 1.19762e-05 Force max component initial, final = 0.491927 8.76793e-06 Final line search alpha, max atom move = 1 8.76793e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 89.01 Neigh | 1.074 | 1.074 | 1.074 | 0.0 | 4.43 Comm | 0.32984 | 0.32984 | 0.32984 | 0.0 | 1.36 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.01 Other | | 1.26 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409484 -338.50893 -338.50893 67.3239 -258.98746 114.1037 346.85546 -338.50893 0 1409500 -338.50966 -338.50966 6.3151033 3.8687832 4.5568441 10.519683 -338.50966 0 1409600 -338.50979 -338.50979 2.3459177 2.5661536 5.7470121 -1.2754126 -338.50979 0 1409700 -338.50979 -338.50979 -0.041114964 0.65782599 -0.58885532 -0.19231556 -338.50979 0 1409800 -338.50979 -338.50979 0.38907208 0.2755182 0.77310512 0.11859293 -338.50979 0 1409900 -338.50979 -338.50979 0.02774509 0.17117648 -0.085401749 -0.0025394633 -338.50979 0 1410000 -338.50979 -338.50979 -0.0027543672 0.047921423 -0.049406199 -0.006778326 -338.50979 0 1410100 -338.50979 -338.50979 0.0046294276 -0.0058365423 0.0021665235 0.017558302 -338.50979 0 1410156 -338.50979 -338.50979 -0.00018917992 0.021670888 -0.00028677803 -0.02195165 -338.50979 0 Loop time of 24.8983 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.508925441 -338.50979321 -338.50979321 Force two-norm initial, final = 0.545392 3.71697e-05 Force max component initial, final = 0.412164 2.60825e-05 Final line search alpha, max atom move = 1 2.60825e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 91.51 Neigh | 0.65385 | 0.65385 | 0.65385 | 0.0 | 2.63 Comm | 0.41459 | 0.41459 | 0.41459 | 0.0 | 1.67 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 1.044 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410156 -338.47036 -338.47036 50.569397 -189.17211 82.727736 258.15256 -338.47036 0 1410200 -338.47082 -338.47082 0.49643802 -24.879354 13.723323 12.645345 -338.47082 0 1410300 -338.47084 -338.47084 0.31017778 -0.1595701 0.75959191 0.33051151 -338.47084 0 1410400 -338.47084 -338.47084 -0.5566465 -0.88513861 0.19794512 -0.98274601 -338.47084 0 1410500 -338.47084 -338.47084 -0.11064918 0.038785331 -0.20242084 -0.16831203 -338.47084 0 1410579 -338.47084 -338.47084 -0.013248552 -0.028965001 0.0025917174 -0.013372372 -338.47084 0 Loop time of 15.8281 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.470362235 -338.470839409 -338.470839409 Force two-norm initial, final = 0.40287 5.03924e-05 Force max component initial, final = 0.306792 3.44302e-05 Final line search alpha, max atom move = 1 3.44302e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.375 | 14.375 | 14.375 | 0.0 | 90.82 Neigh | 0.4233 | 0.4233 | 0.4233 | 0.0 | 2.67 Comm | 0.38564 | 0.38564 | 0.38564 | 0.0 | 2.44 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.01 Other | | 0.6431 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410579 -338.44743 -338.44743 28.766714 -113.8627 47.221027 152.94181 -338.44743 0 1410600 -338.44758 -338.44758 -1.0002546 -12.705843 -0.75263177 10.457711 -338.44758 0 1410700 -338.4476 -338.4476 0.28075001 -0.5944947 1.3216963 0.1150484 -338.4476 0 1410800 -338.4476 -338.4476 0.070153394 0.63829876 -0.82916624 0.40132766 -338.4476 0 1410900 -338.4476 -338.4476 -0.64920128 -0.87149257 -1.0982403 0.022129018 -338.4476 0 1411000 -338.4476 -338.4476 -0.15455483 -0.091168737 -0.2661566 -0.10633914 -338.4476 0 1411100 -338.4476 -338.4476 -0.010735018 -0.08442939 0.0091682821 0.043056054 -338.4476 0 1411200 -338.4476 -338.4476 0.0012320156 -0.036500094 -0.017702492 0.057898632 -338.4476 0 1411300 -338.4476 -338.4476 0.072488176 0.058274763 0.056708818 0.10248095 -338.4476 0 1411400 -338.4476 -338.4476 0.0027779372 0.0017009676 -0.00026867065 0.0069015147 -338.4476 0 1411500 -338.4476 -338.4476 0.0015410432 0.0019307042 0.0019146595 0.00077776608 -338.4476 0 1411600 -338.4476 -338.4476 -0.00018910037 9.0815433e-06 2.432152e-06 -0.00057881479 -338.4476 0 1411700 -338.4476 -338.4476 5.5678731e-08 1.6676149e-08 1.7826934e-07 -2.7909295e-08 -338.4476 0 1411730 -338.4476 -338.4476 1.0196038e-07 9.7902154e-08 8.484762e-08 1.2313136e-07 -338.4476 0 Loop time of 41.9744 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.447426537 -338.447599467 -338.447599467 Force two-norm initial, final = 0.239563 2.3337e-10 Force max component initial, final = 0.181773 1.46337e-10 Final line search alpha, max atom move = 1 1.46337e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.715 | 38.715 | 38.715 | 0.0 | 92.23 Neigh | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.69 Comm | 0.90352 | 0.90352 | 0.90352 | 0.0 | 2.15 Output | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.00 Modify | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.06 Other | | 2.042 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1411730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411730 -338.44128 -338.44128 6.6700892 -31.513174 11.535451 39.987991 -338.44128 0 1411800 -338.4413 -338.4413 -0.18520991 -0.57093554 0.23650327 -0.22119747 -338.4413 0 1411900 -338.4413 -338.4413 -0.25975975 -0.084798938 0.24791571 -0.94239602 -338.4413 0 1412000 -338.4413 -338.4413 0.033480853 -0.28584996 0.17556772 0.2107248 -338.4413 0 1412100 -338.4413 -338.4413 0.20343229 0.26566545 0.22566207 0.11896935 -338.4413 0 1412200 -338.4413 -338.4413 0.0091873701 -0.032495249 -0.0014134743 0.061470834 -338.4413 0 1412300 -338.4413 -338.4413 -0.015922635 -0.028220159 -0.016286336 -0.0032614094 -338.4413 0 1412400 -338.4413 -338.4413 -0.0020765215 -0.0044610287 -0.0037171303 0.0019485946 -338.4413 0 1412500 -338.4413 -338.4413 -0.013329636 -0.020299163 -0.0061151705 -0.013574575 -338.4413 0 1412600 -338.4413 -338.4413 0.0030134564 0.0035187121 0.002018266 0.0035033911 -338.4413 0 1412604 -338.4413 -338.4413 -0.0013159591 -0.00037318751 -0.00056681082 -0.0030078789 -338.4413 0 Loop time of 31.7748 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 = -338.441277018 -338.441295607 -338.441295607 Force two-norm initial, final = 0.0645622 3.95251e-06 Force max component initial, final = 0.0475283 3.57501e-06 Final line search alpha, max atom move = 1 3.57501e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.759 | 29.759 | 29.759 | 0.0 | 93.66 Neigh | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.37 Comm | 0.484 | 0.484 | 0.484 | 0.0 | 1.52 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.01 Other | | 1.412 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 1412604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412604 -338.45218 -338.45218 -14.382813 51.021499 -22.971238 -71.198699 -338.45218 0 1412700 -338.45223 -338.45223 -0.52726642 -1.5207772 -3.9922087 3.9311867 -338.45223 0 1412800 -338.45223 -338.45223 0.28484977 1.5320931 -0.10091103 -0.57663272 -338.45223 0 1412900 -338.45223 -338.45223 -0.023965133 -0.024996493 -0.015539518 -0.031359388 -338.45223 0 1413000 -338.45223 -338.45223 0.050416104 -0.042866453 0.10544761 0.088667153 -338.45223 0 1413100 -338.45223 -338.45223 0.0027282885 0.0030772352 -0.0028865722 0.0079942026 -338.45223 0 1413200 -338.45223 -338.45223 -0.0016697989 -0.014442692 -0.0002828864 0.0097161815 -338.45223 0 1413226 -338.45223 -338.45223 -2.7381558e-05 0.00018601715 -8.5556982e-07 -0.00026730625 -338.45223 0 Loop time of 22.7467 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.452183064 -338.452226047 -338.452226047 Force two-norm initial, final = 0.110939 1.13818e-06 Force max component initial, final = 0.0846251 3.17719e-07 Final line search alpha, max atom move = 1 3.17719e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.267 | 21.267 | 21.267 | 0.0 | 93.50 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.53 Comm | 0.54335 | 0.54335 | 0.54335 | 0.0 | 2.39 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.8138 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413226 -338.47959 -338.47959 -35.495287 130.1795 -56.482531 -180.18283 -338.47959 0 1413300 -338.47982 -338.47982 1.1439791 5.4140272 -6.2124901 4.2304002 -338.47982 0 1413400 -338.47983 -338.47983 -0.48405532 0.11347661 -0.50394249 -1.0617001 -338.47983 0 1413500 -338.47983 -338.47983 0.86420857 1.358782 -1.3833404 2.617184 -338.47983 0 1413600 -338.47983 -338.47983 -0.10891724 0.056110381 -0.77247819 0.38961608 -338.47983 0 1413700 -338.47983 -338.47983 -0.096568448 -0.0403979 -0.13342891 -0.11587854 -338.47983 0 1413800 -338.47983 -338.47983 -0.03524682 0.010690843 -0.070490264 -0.045941039 -338.47983 0 1413839 -338.47983 -338.47983 -0.031039727 -0.022614103 -0.075036263 0.0045311865 -338.47983 0 Loop time of 22.739 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.479589351 -338.479829149 -338.479829149 Force two-norm initial, final = 0.279719 9.39143e-05 Force max component initial, final = 0.214156 8.91842e-05 Final line search alpha, max atom move = 1 8.91842e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.885 | 20.885 | 20.885 | 0.0 | 91.85 Neigh | 0.51457 | 0.51457 | 0.51457 | 0.0 | 2.26 Comm | 0.36307 | 0.36307 | 0.36307 | 0.0 | 1.60 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Other | | 0.974 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413839 -338.5221 -338.5221 -53.140383 205.15295 -88.428231 -276.14587 -338.5221 0 1413900 -338.52265 -338.52265 -9.7233037 -28.057806 5.5073634 -6.6194689 -338.52265 0 1414000 -338.52267 -338.52267 -0.5066966 -0.72910503 0.73516962 -1.5261544 -338.52267 0 1414100 -338.52267 -338.52267 0.15619324 -1.4882351 -0.86516887 2.8219837 -338.52267 0 1414200 -338.52267 -338.52267 0.14801449 0.22574033 0.0900002 0.12830293 -338.52267 0 1414276 -338.52267 -338.52267 -0.012303192 -0.0081260943 0.0059936439 -0.034777126 -338.52267 0 Loop time of 16.5519 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.522103659 -338.522668895 -338.522668895 Force two-norm initial, final = 0.432878 5.28287e-05 Force max component initial, final = 0.328194 4.13351e-05 Final line search alpha, max atom move = 1 4.13351e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 88.92 Neigh | 0.77409 | 0.77409 | 0.77409 | 0.0 | 4.68 Comm | 0.32516 | 0.32516 | 0.32516 | 0.0 | 1.96 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.01 Other | | 0.7333 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1414276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414276 -338.57735 -338.57735 -69.689461 267.29311 -118.87261 -357.48889 -338.57735 0 1414300 -338.57819 -338.57819 6.9259406 14.680134 4.4239448 1.6737425 -338.57819 0 1414400 -338.5783 -338.5783 0.14523571 -2.9698602 -1.8052237 5.210791 -338.5783 0 1414500 -338.57831 -338.57831 0.34222641 0.45176143 0.3231226 0.2517952 -338.57831 0 1414600 -338.57831 -338.57831 -0.17743759 0.012995617 -0.09208208 -0.4532263 -338.57831 0 1414700 -338.57831 -338.57831 0.062577664 0.054282707 0.098822755 0.034627531 -338.57831 0 1414800 -338.57831 -338.57831 2.2289202e-05 0.00025155209 7.7636051e-05 -0.00026232053 -338.57831 0 1414900 -338.57831 -338.57831 -2.9818019e-06 -5.1298497e-06 -2.2258196e-05 1.844264e-05 -338.57831 0 1414950 -338.57831 -338.57831 2.5853385e-07 5.6398649e-06 -1.3319681e-06 -3.5322952e-06 -338.57831 0 Loop time of 24.915 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.577353119 -338.578306335 -338.578306335 Force two-norm initial, final = 0.562661 8.82016e-09 Force max component initial, final = 0.424832 6.70006e-09 Final line search alpha, max atom move = 1 6.70006e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 92.03 Neigh | 0.40473 | 0.40473 | 0.40473 | 0.0 | 1.62 Comm | 0.49597 | 0.49597 | 0.49597 | 0.0 | 1.99 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.01 Other | | 1.082 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414950 -338.6419 -338.6419 -80.385743 318.31996 -145.74737 -413.72982 -338.6419 0 1415000 -338.64314 -338.64314 10.747567 -9.2083123 16.878196 24.572819 -338.64314 0 1415100 -338.6432 -338.6432 -0.20449229 -0.29271515 -0.52582693 0.2050652 -338.6432 0 1415200 -338.6432 -338.6432 -0.17359382 -0.1756242 -0.12078803 -0.22436923 -338.6432 0 1415300 -338.6432 -338.6432 0.048667657 0.041608489 0.048101113 0.056293369 -338.6432 0 1415400 -338.6432 -338.6432 -0.0003267005 0.013624027 -0.0065342244 -0.0080699045 -338.6432 0 1415500 -338.6432 -338.6432 0.0010386476 0.00058559128 -0.0016181429 0.0041484944 -338.6432 0 1415600 -338.6432 -338.6432 -0.00087211147 -0.00047962025 -0.00071014983 -0.0014265643 -338.6432 0 1415622 -338.6432 -338.6432 0.00035020117 0.00013405698 0.00095119374 -3.4647205e-05 -338.6432 0 Loop time of 24.9817 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.641898824 -338.643201342 -338.643201342 Force two-norm initial, final = 0.659744 1.17625e-06 Force max component initial, final = 0.491613 1.13028e-06 Final line search alpha, max atom move = 1 1.13028e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 90.58 Neigh | 0.69408 | 0.69408 | 0.69408 | 0.0 | 2.78 Comm | 0.57427 | 0.57427 | 0.57427 | 0.0 | 2.30 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.01 Other | | 1.082 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415622 -338.71111 -338.71111 -85.760836 351.36628 -168.75849 -439.8903 -338.71111 0 1415700 -338.71259 -338.71259 0.015196698 -2.0376453 -1.6658346 3.74907 -338.71259 0 1415800 -338.71262 -338.71262 1.5402055 0.50106834 0.97851241 3.1410358 -338.71262 0 1415900 -338.71262 -338.71262 0.095475069 -1.229925 0.45511419 1.061236 -338.71262 0 1416000 -338.71262 -338.71262 0.040100761 -0.042983593 0.090885246 0.072400628 -338.71262 0 1416100 -338.71262 -338.71262 0.026514967 0.050715311 -0.0052588447 0.034088435 -338.71262 0 1416123 -338.71262 -338.71262 -0.036222005 -0.095691821 0.024750137 -0.037724331 -338.71262 0 Loop time of 18.9589 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.711111372 -338.712621016 -338.712621016 Force two-norm initial, final = 0.714802 0.000128178 Force max component initial, final = 0.522632 0.000113638 Final line search alpha, max atom move = 1 0.000113638 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 89.05 Neigh | 0.73974 | 0.73974 | 0.73974 | 0.0 | 3.90 Comm | 0.47226 | 0.47226 | 0.47226 | 0.0 | 2.49 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.8625 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1416123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416123 -338.77919 -338.77919 -83.182111 364.32141 -185.74172 -428.12602 -338.77919 0 1416200 -338.78061 -338.78061 0.062617981 5.8523537 1.3963843 -7.060884 -338.78061 0 1416300 -338.78066 -338.78066 0.53242121 2.0847352 0.71269878 -1.2001704 -338.78066 0 1416400 -338.78066 -338.78066 -0.49844218 -2.362606 0.78351305 0.083766401 -338.78066 0 1416500 -338.78066 -338.78066 0.40360466 1.025508 0.027237448 0.15806853 -338.78066 0 1416600 -338.78066 -338.78066 -0.064882115 -0.21305517 0.0036866709 0.014722153 -338.78066 0 1416700 -338.78066 -338.78066 0.0082635206 0.012192769 -0.0045671686 0.017164962 -338.78066 0 1416800 -338.78066 -338.78066 0.00089946171 0.0010343629 -0.00079853736 0.0024625596 -338.78066 0 1416900 -338.78066 -338.78066 -1.0244088e-06 -1.3642132e-06 -1.2339729e-06 -4.7504041e-07 -338.78066 0 1417000 -338.78066 -338.78066 1.8960913e-09 1.099284e-08 1.7924449e-09 -7.0970105e-09 -338.78066 0 1417026 -338.78066 -338.78066 1.3628209e-09 -6.9264603e-09 2.9528587e-09 8.0620645e-09 -338.78066 0 Loop time of 33.6295 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.779189978 -338.780663624 -338.780663624 Force two-norm initial, final = 0.719042 1.49331e-11 Force max component initial, final = 0.508581 9.57844e-12 Final line search alpha, max atom move = 1 9.57844e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.837 | 30.837 | 30.837 | 0.0 | 91.70 Neigh | 0.74756 | 0.74756 | 0.74756 | 0.0 | 2.22 Comm | 0.54425 | 0.54425 | 0.54425 | 0.0 | 1.62 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.07 Other | | 1.478 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 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 : 1417026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417026 -338.83927 -338.83927 -72.094227 352.80204 -194.94821 -374.13651 -338.83927 0 1417100 -338.84041 -338.84041 6.4447246 -3.7117577 1.3425888 21.703343 -338.84041 0 1417200 -338.84044 -338.84044 2.7243856 0.68969817 3.0889312 4.3945274 -338.84044 0 1417300 -338.84044 -338.84044 0.8769515 0.88850956 -0.28580229 2.0281472 -338.84044 0 1417400 -338.84044 -338.84044 -0.29371806 -0.45412163 -0.10697486 -0.3200577 -338.84044 0 1417500 -338.84044 -338.84044 -0.15894672 -0.0620342 -0.29201605 -0.12278992 -338.84044 0 1417600 -338.84044 -338.84044 -0.015789056 -0.062082287 -0.02151403 0.036229148 -338.84044 0 1417700 -338.84044 -338.84044 0.013070153 -0.0097691438 0.030250055 0.018729548 -338.84044 0 1417701 -338.84044 -338.84044 -0.049011367 -0.060471152 -0.047688841 -0.038874108 -338.84044 0 Loop time of 25.7822 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.839268163 -338.840443188 -338.840443188 Force two-norm initial, final = 0.666404 0.00011297 Force max component initial, final = 0.444389 7.17931e-05 Final line search alpha, max atom move = 1 7.17931e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.13 | 23.13 | 23.13 | 0.0 | 89.71 Neigh | 1.181 | 1.181 | 1.181 | 0.0 | 4.58 Comm | 0.35804 | 0.35804 | 0.35804 | 0.0 | 1.39 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.111 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1417701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417701 -338.88404 -338.88404 -52.224598 315.45566 -195.90539 -276.22406 -338.88404 0 1417800 -338.88473 -338.88473 -5.8700261 5.8278417 -15.110835 -8.3270845 -338.88473 0 1417900 -338.88473 -338.88473 2.9442278 4.8587589 0.076465607 3.8974589 -338.88473 0 1418000 -338.88473 -338.88473 0.38885173 0.39740746 0.4622435 0.30690423 -338.88473 0 1418100 -338.88473 -338.88473 -0.21024036 -0.19584284 -0.13663093 -0.29824731 -338.88473 0 1418200 -338.88473 -338.88473 0.13908871 0.24900103 0.3418958 -0.17363071 -338.88473 0 1418300 -338.88473 -338.88473 -0.097960049 -0.069374875 -0.0722767 -0.15222857 -338.88473 0 1418400 -338.88473 -338.88473 -0.056900244 -0.0036052409 -0.0013305579 -0.16576493 -338.88473 0 1418500 -338.88473 -338.88473 -0.011491582 -0.0096459917 -0.010654517 -0.014174236 -338.88473 0 1418526 -338.88473 -338.88473 -0.017613412 -0.014019266 -0.014240862 -0.024580108 -338.88473 0 Loop time of 30.4064 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.884042067 -338.884733617 -338.884733617 Force two-norm initial, final = 0.558454 3.85199e-05 Force max component initial, final = 0.374649 2.91954e-05 Final line search alpha, max atom move = 1 2.91954e-05 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.038 | 28.038 | 28.038 | 0.0 | 92.21 Neigh | 0.56941 | 0.56941 | 0.56941 | 0.0 | 1.87 Comm | 0.33781 | 0.33781 | 0.33781 | 0.0 | 1.11 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.038741 | 0.038741 | 0.038741 | 0.0 | 0.13 Other | | 1.422 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1418526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418526 -338.90659 -338.90659 -25.942573 251.13354 -188.50839 -140.45286 -338.90659 0 1418600 -338.90683 -338.90683 -1.5539201 -1.2464759 -5.7185515 2.303267 -338.90683 0 1418700 -338.90683 -338.90683 0.38900336 -0.071170291 -0.87407146 2.1122518 -338.90683 0 1418800 -338.90683 -338.90683 -0.38455538 -0.84887172 0.14382114 -0.44861556 -338.90683 0 1418900 -338.90683 -338.90683 -0.035150506 -0.097102166 -0.077248521 0.06889917 -338.90683 0 1419000 -338.90683 -338.90683 0.064772837 0.23741789 0.057617018 -0.1007164 -338.90683 0 1419100 -338.90683 -338.90683 0.065999549 0.068538101 -0.0079709532 0.1374315 -338.90683 0 1419200 -338.90683 -338.90683 0.035478936 0.043329594 0.034140609 0.028966603 -338.90683 0 1419300 -338.90683 -338.90683 0.0043582039 0.0075883787 0.023505525 -0.018019292 -338.90683 0 1419400 -338.90683 -338.90683 -4.144979e-05 0.0014780579 0.00043660652 -0.0020390138 -338.90683 0 1419500 -338.90683 -338.90683 1.7177692e-06 9.192233e-06 3.7675089e-07 -4.4156763e-06 -338.90683 0 1419600 -338.90683 -338.90683 1.2275427e-06 1.252962e-06 1.1787064e-06 1.2509597e-06 -338.90683 0 1419665 -338.90683 -338.90683 3.1942045e-08 1.2785963e-07 1.0036364e-07 -1.3239713e-07 -338.90683 0 Loop time of 41.8431 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.906593774 -338.906830023 -338.906830023 Force two-norm initial, final = 0.411805 2.59264e-10 Force max component initial, final = 0.298234 1.57234e-10 Final line search alpha, max atom move = 1 1.57234e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.883 | 38.883 | 38.883 | 0.0 | 92.93 Neigh | 0.3914 | 0.3914 | 0.3914 | 0.0 | 0.94 Comm | 0.78309 | 0.78309 | 0.78309 | 0.0 | 1.87 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 0.01 Other | | 1.782 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1419665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419665 -338.9017 -338.9017 6.8749472 164.68949 -173.55876 29.49411 -338.9017 0 1419700 -338.90176 -338.90176 -3.9437905 -3.8378187 -4.1724657 -3.8210872 -338.90176 0 1419800 -338.90176 -338.90176 -2.4699773 -2.6924344 -1.4186967 -3.2988008 -338.90176 0 1419900 -338.90176 -338.90176 0.4873634 0.86795126 0.43432041 0.15981852 -338.90176 0 1420000 -338.90176 -338.90176 0.10357903 0.077596009 -0.076416498 0.30955757 -338.90176 0 1420100 -338.90176 -338.90176 -0.01576146 -0.034355631 0.12205164 -0.13498039 -338.90176 0 1420200 -338.90176 -338.90176 -0.00017300433 -0.00094179813 0.0029228029 -0.0025000178 -338.90176 0 1420300 -338.90176 -338.90176 -3.356335e-06 -0.00016719202 0.00037702656 -0.00021990354 -338.90176 0 1420400 -338.90176 -338.90176 8.3078917e-06 2.0274358e-05 1.4192103e-05 -9.542786e-06 -338.90176 0 1420500 -338.90176 -338.90176 1.499318e-08 -3.8104317e-08 7.7438473e-08 5.6453859e-09 -338.90176 0 1420559 -338.90176 -338.90176 -4.6485747e-09 9.0300058e-09 -7.9171132e-09 -1.5058617e-08 -338.90176 0 Loop time of 32.7434 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901698321 -338.901758249 -338.901758249 Force two-norm initial, final = 0.28704 2.46934e-11 Force max component initial, final = 0.206099 1.78818e-11 Final line search alpha, max atom move = 1 1.78818e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.473 | 30.473 | 30.473 | 0.0 | 93.07 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.44 Comm | 0.51287 | 0.51287 | 0.51287 | 0.0 | 1.57 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.01 Other | | 1.61 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420559 -338.86697 -338.86697 44.677435 63.119592 -148.35206 219.26477 -338.86697 0 1420600 -338.86734 -338.86734 5.0767753 -8.3912992 30.363537 -6.7419115 -338.86734 0 1420700 -338.86736 -338.86736 -0.23701922 1.2516869 -1.6392804 -0.32346421 -338.86736 0 1420800 -338.86736 -338.86736 0.0052079103 0.082763621 -0.34634835 0.27920846 -338.86736 0 1420900 -338.86736 -338.86736 0.16807536 0.03927121 0.23162353 0.23333133 -338.86736 0 1421000 -338.86736 -338.86736 -0.0088841874 -0.017468138 -0.0088629312 -0.00032149294 -338.86736 0 1421100 -338.86736 -338.86736 -0.006271086 -0.0054082224 -0.0051948989 -0.0082101366 -338.86736 0 1421198 -338.86736 -338.86736 -0.0036688087 -0.0028127697 -0.010005113 0.0018114565 -338.86736 0 Loop time of 23.5514 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 = -338.866970051 -338.867360196 -338.867360196 Force two-norm initial, final = 0.332767 1.50895e-05 Force max component initial, final = 0.260377 1.18833e-05 Final line search alpha, max atom move = 1 1.18833e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 91.73 Neigh | 0.36352 | 0.36352 | 0.36352 | 0.0 | 1.54 Comm | 0.43389 | 0.43389 | 0.43389 | 0.0 | 1.84 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.042571 | 0.042571 | 0.042571 | 0.0 | 0.18 Other | | 1.107 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1421198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421198 -338.80364 -338.80364 77.090894 -45.813945 -121.29303 398.37966 -338.80364 0 1421200 -338.80375 -338.80375 79.957229 106.41071 125.82505 7.6359305 -338.80375 0 1421300 -338.80485 -338.80485 -4.704716 -8.6430651 -2.1237618 -3.3473212 -338.80485 0 1421400 -338.80486 -338.80486 4.027989 4.831691 9.2384015 -1.9861257 -338.80486 0 1421500 -338.80486 -338.80486 0.28262068 -0.090185296 0.52474647 0.41330087 -338.80486 0 1421600 -338.80486 -338.80486 -0.033187018 0.025213812 0.0083790822 -0.13315395 -338.80486 0 1421700 -338.80486 -338.80486 -0.00089625148 -0.00032811396 -0.0053973707 0.0030367302 -338.80486 0 1421800 -338.80486 -338.80486 0.0012822124 0.0014050585 -0.00023257405 0.0026741527 -338.80486 0 1421900 -338.80486 -338.80486 1.6427826e-05 3.0090551e-05 -2.0387929e-05 3.9580855e-05 -338.80486 0 1422000 -338.80486 -338.80486 5.0667337e-08 1.2698249e-08 5.1493524e-08 8.7810237e-08 -338.80486 0 1422100 -338.80486 -338.80486 -2.2512093e-09 -2.7232138e-09 1.4306503e-09 -5.4610645e-09 -338.80486 0 1422200 -338.80486 -338.80486 -2.1717897e-10 1.5024567e-09 -2.4113578e-09 2.5736421e-10 -338.80486 0 1422229 -338.80486 -338.80486 -1.5058981e-09 -5.5422496e-10 -2.8431781e-09 -1.1202911e-09 -338.80486 0 Loop time of 38.204 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.803642729 -338.804857534 -338.804857534 Force two-norm initial, final = 0.517692 4.03005e-12 Force max component initial, final = 0.473106 3.3771e-12 Final line search alpha, max atom move = 1 3.3771e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.906 | 34.906 | 34.906 | 0.0 | 91.37 Neigh | 0.76806 | 0.76806 | 0.76806 | 0.0 | 2.01 Comm | 0.63258 | 0.63258 | 0.63258 | 0.0 | 1.66 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.894 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1422229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422229 -338.71619 -338.71619 109.44202 -143.28396 -91.559885 563.16991 -338.71619 0 1422300 -338.71847 -338.71847 -7.1963901 21.572148 -26.281133 -16.880185 -338.71847 0 1422400 -338.71851 -338.71851 0.50055835 0.80396925 0.80377416 -0.10606834 -338.71851 0 1422500 -338.71851 -338.71851 0.42527827 0.56474102 0.59801267 0.11308112 -338.71851 0 1422600 -338.71851 -338.71851 -0.029670805 -0.06910633 -0.038522571 0.018616486 -338.71851 0 1422700 -338.71851 -338.71851 0.076680207 0.067796669 0.14752245 0.014721501 -338.71851 0 1422715 -338.71851 -338.71851 -0.037622932 -0.04290894 -0.016331249 -0.053628608 -338.71851 0 Loop time of 18.7267 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 = -338.71618628 -338.718514127 -338.718514127 Force two-norm initial, final = 0.726528 8.97921e-05 Force max component initial, final = 0.66888 6.36833e-05 Final line search alpha, max atom move = 1 6.36833e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 87.95 Neigh | 1.0207 | 1.0207 | 1.0207 | 0.0 | 5.45 Comm | 0.40806 | 0.40806 | 0.40806 | 0.0 | 2.18 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.8269 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1422715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422715 -338.61138 -338.61138 132.58502 -224.39924 -65.071595 687.22589 -338.61138 0 1422800 -338.61469 -338.61469 -17.962327 -19.610658 -17.812619 -16.463704 -338.61469 0 1422900 -338.61475 -338.61475 -0.91715949 0.48784106 -1.3255613 -1.9137582 -338.61475 0 1423000 -338.61475 -338.61475 0.046572907 -0.1326014 0.072623742 0.19969638 -338.61475 0 1423100 -338.61475 -338.61475 -0.33370008 -0.35892747 -0.58152627 -0.060646497 -338.61475 0 1423200 -338.61475 -338.61475 0.0017556605 0.0041928159 -0.0042411453 0.005315311 -338.61475 0 1423300 -338.61475 -338.61475 0.00018907452 0.00032085578 0.00058548517 -0.00033911738 -338.61475 0 1423400 -338.61475 -338.61475 -8.4725582e-05 0.00034775478 -0.00015963908 -0.00044229245 -338.61475 0 1423500 -338.61475 -338.61475 -1.2593133e-08 1.3913976e-09 -1.4530194e-07 1.0613114e-07 -338.61475 0 1423599 -338.61475 -338.61475 4.669797e-09 2.3815381e-09 7.7385626e-09 3.8892903e-09 -338.61475 0 Loop time of 32.8292 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.61138484 -338.614751509 -338.614751509 Force two-norm initial, final = 0.895365 1.1727e-11 Force max component initial, final = 0.816352 9.19419e-12 Final line search alpha, max atom move = 1 9.19419e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.602 | 29.602 | 29.602 | 0.0 | 90.17 Neigh | 0.90005 | 0.90005 | 0.90005 | 0.0 | 2.74 Comm | 0.78751 | 0.78751 | 0.78751 | 0.0 | 2.40 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.07 Other | | 1.517 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1423599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423599 -338.49685 -338.49685 147.98929 -283.77862 -39.307816 767.0543 -338.49685 0 1423600 -338.49717 -338.49717 -98.705444 -126.8831 -62.086626 -107.14661 -338.49717 0 1423700 -338.50088 -338.50088 2.6600152 3.6175101 3.963216 0.39931955 -338.50088 0 1423800 -338.50091 -338.50091 -1.1467068 1.0993706 -5.4697667 0.93027583 -338.50091 0 1423900 -338.50091 -338.50091 -0.079142726 0.24945803 0.0037350029 -0.49062122 -338.50091 0 1424000 -338.50091 -338.50091 -0.028335749 -0.10998077 -0.048269794 0.073243318 -338.50091 0 1424100 -338.50091 -338.50091 -0.055351716 -0.071238571 -0.069803897 -0.025012679 -338.50091 0 1424110 -338.50091 -338.50091 -0.011177748 -0.016118755 -0.007868304 -0.009546184 -338.50091 0 Loop time of 19.2874 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 = -338.496850011 -338.50090603 -338.50090603 Force two-norm initial, final = 1.00874 5.43609e-05 Force max component initial, final = 0.91136 1.91607e-05 Final line search alpha, max atom move = 1 1.91607e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 89.31 Neigh | 0.78101 | 0.78101 | 0.78101 | 0.0 | 4.05 Comm | 0.35862 | 0.35862 | 0.35862 | 0.0 | 1.86 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.01 Other | | 0.92 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 1424110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424110 -338.37992 -338.37992 152.96898 -320.16981 -20.451466 799.52823 -338.37992 0 1424200 -338.38413 -338.38413 -5.5748152 -23.246079 -21.472822 27.994455 -338.38413 0 1424300 -338.38419 -338.38419 0.0086901233 -2.6444987 1.7045741 0.96599502 -338.38419 0 1424400 -338.38419 -338.38419 0.63388707 0.81553124 1.0200508 0.066079184 -338.38419 0 1424500 -338.38419 -338.38419 -0.29505938 0.16459435 -0.35228854 -0.69748394 -338.38419 0 1424600 -338.38419 -338.38419 -0.11641978 -0.12293719 0.008251511 -0.23457367 -338.38419 0 1424700 -338.38419 -338.38419 -0.038806829 -0.15315823 -0.011182095 0.047919832 -338.38419 0 1424800 -338.38419 -338.38419 -0.037117841 -0.10523738 -0.019013057 0.012896915 -338.38419 0 1424900 -338.38419 -338.38419 0.0046880241 0.0021148911 0.0065649469 0.0053842344 -338.38419 0 1424963 -338.38419 -338.38419 0.00049554006 -0.0026872528 -0.007244791 0.011418664 -338.38419 0 Loop time of 32.5822 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.379924924 -338.384193769 -338.384193769 Force two-norm initial, final = 1.06006 1.78895e-05 Force max component initial, final = 0.950157 1.35672e-05 Final line search alpha, max atom move = 1 1.35672e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 88.86 Neigh | 1.5064 | 1.5064 | 1.5064 | 0.0 | 4.62 Comm | 0.77648 | 0.77648 | 0.77648 | 0.0 | 2.38 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.01 Other | | 1.344 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424963 -338.26697 -338.26697 148.45234 -329.79698 -8.1974532 783.35146 -338.26697 0 1425000 -338.27076 -338.27076 -16.628191 -33.566166 1.6027131 -17.921121 -338.27076 0 1425100 -338.27097 -338.27097 4.2900303 6.9092106 3.3362176 2.6246628 -338.27097 0 1425200 -338.27098 -338.27098 -1.2263088 -1.4873682 -1.7059194 -0.48563881 -338.27098 0 1425300 -338.27098 -338.27098 0.77896596 0.19452721 1.3027612 0.8396095 -338.27098 0 1425400 -338.27098 -338.27098 -0.23022331 -0.15892542 -0.38776534 -0.14397919 -338.27098 0 1425500 -338.27098 -338.27098 0.0088861417 0.10537169 -0.023430852 -0.055282416 -338.27098 0 1425600 -338.27098 -338.27098 -0.01372112 0.0047418395 -0.038332683 -0.0075725166 -338.27098 0 1425700 -338.27098 -338.27098 0.0025039708 -0.00032595725 0.011922944 -0.0040850747 -338.27098 0 1425800 -338.27098 -338.27098 0.00025556528 -0.00086643084 0.00018766069 0.001445466 -338.27098 0 1425900 -338.27098 -338.27098 0.001880117 0.0018145007 0.00194392 0.0018819303 -338.27098 0 1426000 -338.27098 -338.27098 0.00019757338 0.0004197883 0.00010741278 6.5519063e-05 -338.27098 0 1426100 -338.27098 -338.27098 4.4719797e-07 4.739703e-07 4.0565465e-07 4.6196897e-07 -338.27098 0 1426200 -338.27098 -338.27098 5.3680813e-09 -6.3166749e-09 1.2438467e-08 9.9824515e-09 -338.27098 0 1426265 -338.27098 -338.27098 1.3478819e-09 -9.0047879e-10 2.0693931e-09 2.8747313e-09 -338.27098 0 Loop time of 48.0911 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.266971237 -338.270980078 -338.270980078 Force two-norm initial, final = 1.04517 6.33824e-12 Force max component initial, final = 0.931158 3.41653e-12 Final line search alpha, max atom move = 1 3.41653e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.063 | 44.063 | 44.063 | 0.0 | 91.62 Neigh | 0.91267 | 0.91267 | 0.91267 | 0.0 | 1.90 Comm | 0.83876 | 0.83876 | 0.83876 | 0.0 | 1.74 Output | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.00 Modify | 0.019656 | 0.019656 | 0.019656 | 0.0 | 0.04 Other | | 2.256 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1426265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426265 -338.3225 -338.3225 -66.321445 10.284296 138.64713 -347.89577 -338.3225 0 1426300 -338.32322 -338.32322 33.920887 1.5796075 -12.757883 112.94094 -338.32322 0 1426400 -338.32332 -338.32332 4.0039342 9.9558604 5.7495977 -3.6936555 -338.32332 0 1426500 -338.32332 -338.32332 -0.049706985 0.23039193 -0.68014587 0.30063299 -338.32332 0 1426600 -338.32332 -338.32332 -0.5390114 -0.28506407 -0.25332241 -1.0786477 -338.32332 0 1426700 -338.32332 -338.32332 -0.34869405 -0.56538174 -0.090271689 -0.39042871 -338.32332 0 1426800 -338.32332 -338.32332 -0.026294769 -0.018807629 -0.070566784 0.010490108 -338.32332 0 1426900 -338.32332 -338.32332 -0.010049253 -0.012403547 -0.0017377582 -0.016006453 -338.32332 0 1427000 -338.32332 -338.32332 0.0035457087 0.0046000003 0.0035614173 0.0024757086 -338.32332 0 1427100 -338.32332 -338.32332 3.0516825e-08 -1.0354967e-07 6.3082435e-08 1.3201771e-07 -338.32332 0 1427200 -338.32332 -338.32332 -6.5313747e-10 6.7610746e-09 -1.3555393e-08 4.8349064e-09 -338.32332 0 1427280 -338.32332 -338.32332 -4.9853043e-09 -4.7767656e-09 -1.5691296e-09 -8.6100176e-09 -338.32332 0 Loop time of 37.91 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.322502056 -338.323322872 -338.323322872 Force two-norm initial, final = 0.460711 1.59244e-11 Force max component initial, final = 0.413638 1.02379e-11 Final line search alpha, max atom move = 1 1.02379e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.301 | 34.301 | 34.301 | 0.0 | 90.48 Neigh | 1.0805 | 1.0805 | 1.0805 | 0.0 | 2.85 Comm | 0.69926 | 0.69926 | 0.69926 | 0.0 | 1.84 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.0026798 | 0.0026798 | 0.0026798 | 0.0 | 0.01 Other | | 1.826 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427280 -338.21912 -338.21912 134.05339 -322.28864 21.277494 703.17131 -338.21912 0 1427300 -338.22199 -338.22199 2.004371 12.953431 0.40293724 -7.3432555 -338.22199 0 1427400 -338.2223 -338.2223 -7.2639966 -9.3076535 -12.469545 -0.014791418 -338.2223 0 1427500 -338.22231 -338.22231 -0.8986068 -2.5514198 -0.26441005 0.12000945 -338.22231 0 1427600 -338.22232 -338.22232 -0.88986835 -1.0369638 -0.24284513 -1.3897961 -338.22232 0 1427700 -338.22232 -338.22232 0.59521602 1.1651042 0.26718138 0.35336249 -338.22232 0 1427800 -338.22232 -338.22232 -0.22922364 -0.59204369 0.10519752 -0.20082473 -338.22232 0 1427900 -338.22232 -338.22232 -0.0077087861 0.00043877666 0.13638816 -0.1599533 -338.22232 0 1428000 -338.22232 -338.22232 0.035088737 0.024858172 0.091856606 -0.011448567 -338.22232 0 1428100 -338.22232 -338.22232 0.0037842945 0.026914518 -0.00028860394 -0.015273031 -338.22232 0 1428200 -338.22232 -338.22232 -0.0053556655 -0.0031694146 -0.012365695 -0.00053188718 -338.22232 0 1428207 -338.22232 -338.22232 0.0022723862 0.0058353878 0.0020023858 -0.0010206149 -338.22232 0 Loop time of 34.261 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.219123252 -338.222318099 -338.222318099 Force two-norm initial, final = 0.950323 8.88696e-06 Force max component initial, final = 0.835957 6.9406e-06 Final line search alpha, max atom move = 1 6.9406e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.084 | 31.084 | 31.084 | 0.0 | 90.73 Neigh | 0.60267 | 0.60267 | 0.60267 | 0.0 | 1.76 Comm | 0.873 | 0.873 | 0.873 | 0.0 | 2.55 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 0.01 Other | | 1.699 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428207 -338.13073 -338.13073 118.48336 -292.25506 22.738241 624.96689 -338.13073 0 1428300 -338.13319 -338.13319 -13.720127 21.51702 -34.867285 -27.810118 -338.13319 0 1428400 -338.13322 -338.13322 0.46736399 0.45324766 1.5154632 -0.56661891 -338.13322 0 1428500 -338.13322 -338.13322 -0.064739281 -1.3470511 -0.26720216 1.4200354 -338.13322 0 1428600 -338.13322 -338.13322 0.037550461 0.052919652 0.054729972 0.0050017586 -338.13322 0 1428700 -338.13322 -338.13322 -0.0007394579 0.015456699 0.033992752 -0.051667825 -338.13322 0 1428800 -338.13322 -338.13322 -0.035952249 -0.0084929886 -0.0060954282 -0.093268329 -338.13322 0 1428900 -338.13322 -338.13322 -0.012857593 0.00097903047 -0.0010614005 -0.038490408 -338.13322 0 1429000 -338.13322 -338.13322 -0.032916141 -0.12814215 -0.016458762 0.04585249 -338.13322 0 1429100 -338.13322 -338.13322 -2.993875e-06 -0.0002724204 0.00029924976 -3.5810984e-05 -338.13322 0 1429189 -338.13322 -338.13322 -4.7756549e-07 1.103471e-06 -9.0867834e-07 -1.6274891e-06 -338.13322 0 Loop time of 36.6863 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.130733879 -338.133218562 -338.133218562 Force two-norm initial, final = 0.847347 3.51794e-09 Force max component initial, final = 0.743147 1.935e-09 Final line search alpha, max atom move = 1 1.935e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.472 | 33.472 | 33.472 | 0.0 | 91.24 Neigh | 0.91037 | 0.91037 | 0.91037 | 0.0 | 2.48 Comm | 0.74112 | 0.74112 | 0.74112 | 0.0 | 2.02 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.06 Other | | 1.539 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1429189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429189 -338.05762 -338.05762 96.954852 -248.39713 20.395288 518.8664 -338.05762 0 1429200 -338.05898 -338.05898 15.863114 13.270747 -16.689209 51.007804 -338.05898 0 1429300 -338.05931 -338.05931 -11.530008 -15.40946 -28.951668 9.7711025 -338.05931 0 1429400 -338.05933 -338.05933 -6.0428674 -5.7857894 -7.914292 -4.4285208 -338.05933 0 1429500 -338.05933 -338.05933 -0.3707248 0.27528741 0.17018746 -1.5576493 -338.05933 0 1429600 -338.05933 -338.05933 0.45380424 0.8986172 0.32232705 0.14046848 -338.05933 0 1429700 -338.05933 -338.05933 0.1069674 0.15005076 0.3349365 -0.16408506 -338.05933 0 1429800 -338.05933 -338.05933 0.54905576 1.220981 1.1552294 -0.72904311 -338.05933 0 1429900 -338.05933 -338.05933 -0.14720315 -0.13270965 -0.29377981 -0.015119978 -338.05933 0 1430000 -338.05933 -338.05933 -0.040865518 0.11026542 -0.18805935 -0.044802627 -338.05933 0 1430100 -338.05933 -338.05933 -0.0031359844 -0.009926156 -0.018792177 0.01931038 -338.05933 0 1430200 -338.05933 -338.05933 0.016799065 0.029337619 0.019009614 0.0020499625 -338.05933 0 1430300 -338.05933 -338.05933 -3.7221262e-05 -7.1625584e-05 0.00023447437 -0.00027451257 -338.05933 0 1430395 -338.05933 -338.05933 -2.9922282e-06 -4.0237842e-06 -2.2625717e-06 -2.6903289e-06 -338.05933 0 Loop time of 46.1953 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.05762487 -338.059329213 -338.059329213 Force two-norm initial, final = 0.706448 8.82708e-09 Force max component initial, final = 0.617107 4.78737e-09 Final line search alpha, max atom move = 1 4.78737e-09 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.964 | 40.964 | 40.964 | 0.0 | 88.68 Neigh | 2.1829 | 2.1829 | 2.1829 | 0.0 | 4.73 Comm | 0.94596 | 0.94596 | 0.94596 | 0.0 | 2.05 Output | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.00 Modify | 0.0031266 | 0.0031266 | 0.0031266 | 0.0 | 0.01 Other | | 2.099 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430395 -338.00199 -338.00199 74.699015 -190.84452 17.18712 397.75445 -338.00199 0 1430400 -338.00265 -338.00265 -42.474517 -11.580505 -93.020647 -22.822399 -338.00265 0 1430500 -338.00298 -338.00298 -1.0227032 -6.7980026 13.326682 -9.596789 -338.00298 0 1430600 -338.00298 -338.00298 -0.47565903 -1.4689402 -0.24116567 0.28312874 -338.00298 0 1430700 -338.00298 -338.00298 0.39658527 -0.57626623 0.4028033 1.3632188 -338.00298 0 1430800 -338.00298 -338.00298 0.11151023 0.03674047 -0.08715379 0.38494402 -338.00298 0 1430900 -338.00298 -338.00298 -0.023783577 -0.021775469 0.0069470614 -0.056522324 -338.00298 0 1431000 -338.00298 -338.00298 0.01937471 0.0041633868 0.026473504 0.027487239 -338.00298 0 1431100 -338.00298 -338.00298 -0.00011200841 -0.00014226367 -3.5898462e-05 -0.00015786309 -338.00298 0 1431200 -338.00298 -338.00298 -1.4016497e-07 -1.3707767e-06 -1.2139985e-06 2.1642804e-06 -338.00298 0 1431300 -338.00298 -338.00298 2.3426695e-07 3.0098661e-07 3.986435e-07 3.1707485e-09 -338.00298 0 1431400 -338.00298 -338.00298 -1.4733001e-09 7.0222041e-10 -1.9300742e-09 -3.1920466e-09 -338.00298 0 1431435 -338.00298 -338.00298 -6.0578723e-09 -7.2039585e-09 -3.0907472e-09 -7.8789114e-09 -338.00298 0 Loop time of 38.2942 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.001988417 -338.002980517 -338.002980517 Force two-norm initial, final = 0.541736 1.38683e-11 Force max component initial, final = 0.473149 9.37167e-12 Final line search alpha, max atom move = 1 9.37167e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.179 | 35.179 | 35.179 | 0.0 | 91.86 Neigh | 0.56922 | 0.56922 | 0.56922 | 0.0 | 1.49 Comm | 0.57905 | 0.57905 | 0.57905 | 0.0 | 1.51 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 0.01 Other | | 1.964 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1431435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431435 -337.96532 -337.96532 47.995762 -126.61319 10.11893 260.48154 -337.96532 0 1431500 -337.96575 -337.96575 0.36340294 1.99081 -3.4323124 2.5317112 -337.96575 0 1431600 -337.96576 -337.96576 -0.40910462 -0.32122427 -0.48213577 -0.42395383 -337.96576 0 1431700 -337.96576 -337.96576 0.67104979 0.34885254 0.92192798 0.74236884 -337.96576 0 1431800 -337.96576 -337.96576 0.067430669 0.20920303 0.031596899 -0.038507919 -337.96576 0 1431900 -337.96576 -337.96576 0.050331166 -0.014521317 -0.021066355 0.18658117 -337.96576 0 1432000 -337.96576 -337.96576 -0.078408682 -0.054147548 -0.07571347 -0.10536503 -337.96576 0 1432100 -337.96576 -337.96576 -0.037364698 -0.024606782 -0.041453334 -0.046033977 -337.96576 0 1432200 -337.96576 -337.96576 0.0066301109 0.011596958 -0.021448499 0.029741874 -337.96576 0 1432300 -337.96576 -337.96576 0.0016049433 0.0048506578 -0.0021428708 0.0021070428 -337.96576 0 1432400 -337.96576 -337.96576 -0.00016253949 -0.00028690103 0.0001157398 -0.00031645723 -337.96576 0 1432485 -337.96576 -337.96576 0.00036911907 0.00033714211 0.00055825928 0.00021195583 -337.96576 0 Loop time of 38.4896 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.965322605 -337.965756868 -337.965756868 Force two-norm initial, final = 0.355808 8.20246e-07 Force max component initial, final = 0.309896 6.64195e-07 Final line search alpha, max atom move = 1 6.64195e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.632 | 35.632 | 35.632 | 0.0 | 92.58 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 1.08 Comm | 0.78559 | 0.78559 | 0.78559 | 0.0 | 2.04 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.0026829 | 0.0026829 | 0.0026829 | 0.0 | 0.01 Other | | 1.654 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1432485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432485 -337.94852 -337.94852 20.694604 -60.313241 4.2037226 118.19333 -337.94852 0 1432500 -337.94861 -337.94861 -14.159957 -26.125933 -26.526432 10.172493 -337.94861 0 1432600 -337.94862 -337.94862 0.37410481 1.6867731 -0.68806264 0.12360399 -337.94862 0 1432700 -337.94862 -337.94862 0.45420326 0.68207317 0.19695812 0.48357849 -337.94862 0 1432800 -337.94862 -337.94862 -0.13289409 -0.12592101 -0.15122658 -0.12153468 -337.94862 0 1432875 -337.94862 -337.94862 -0.012957785 -0.015159404 -0.0033539629 -0.020359988 -337.94862 0 Loop time of 14.3728 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.948522861 -337.948621795 -337.948621795 Force two-norm initial, final = 0.163427 3.78038e-05 Force max component initial, final = 0.140627 2.42239e-05 Final line search alpha, max atom move = 1 2.42239e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.231 | 13.231 | 13.231 | 0.0 | 92.06 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 1.49 Comm | 0.30259 | 0.30259 | 0.30259 | 0.0 | 2.11 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.01 Other | | 0.6241 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1432875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432875 -337.95198 -337.95198 -5.7306996 9.9320493 -2.3271139 -24.797034 -337.95198 0 1432900 -337.95199 -337.95199 1.5367051 3.8116701 -0.84230727 1.6407525 -337.95199 0 1433000 -337.95199 -337.95199 -1.0588621 -0.073924693 -2.0040568 -1.0986047 -337.95199 0 1433100 -337.95199 -337.95199 -0.24268769 -0.1528874 -0.3291429 -0.24603275 -337.95199 0 1433200 -337.95199 -337.95199 -0.37855709 -0.23581806 -0.41981642 -0.48003679 -337.95199 0 1433300 -337.95199 -337.95199 0.013341828 0.020194803 0.025077436 -0.0052467562 -337.95199 0 1433400 -337.95199 -337.95199 -0.0028197437 -0.0088063582 -0.0068043389 0.007151466 -337.95199 0 1433500 -337.95199 -337.95199 -0.0091939806 -0.011715303 -0.011527667 -0.0043389717 -337.95199 0 1433528 -337.95199 -337.95199 0.00070539527 -2.8021192e-05 8.7795393e-05 0.0020564116 -337.95199 0 Loop time of 23.8384 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 = -337.951977534 -337.951990994 -337.951990994 Force two-norm initial, final = 0.0354435 2.86151e-06 Force max component initial, final = 0.0295048 2.44683e-06 Final line search alpha, max atom move = 1 2.44683e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 93.32 Neigh | 0.12943 | 0.12943 | 0.12943 | 0.0 | 0.54 Comm | 0.48118 | 0.48118 | 0.48118 | 0.0 | 2.02 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 0.9807 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1433528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433528 -337.97561 -337.97561 -31.769414 77.838162 -7.5867848 -165.55962 -337.97561 0 1433600 -337.97579 -337.97579 0.32879392 -0.41716896 0.65123761 0.75231311 -337.97579 0 1433700 -337.9758 -337.9758 0.18812314 0.64496975 -0.22016508 0.13956476 -337.9758 0 1433800 -337.9758 -337.9758 -0.44547714 0.37979739 -1.2648178 -0.45141106 -337.9758 0 1433900 -337.9758 -337.9758 0.0022726858 -0.017306963 -0.01636196 0.04048698 -337.9758 0 1433949 -337.9758 -337.9758 0.0038772824 0.00058071986 -0.0082311121 0.019282239 -337.9758 0 Loop time of 15.7973 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.975614162 -337.975796523 -337.975796523 Force two-norm initial, final = 0.224997 3.29339e-05 Force max component initial, final = 0.196989 2.29434e-05 Final line search alpha, max atom move = 1 2.29434e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.429 | 14.429 | 14.429 | 0.0 | 91.34 Neigh | 0.34243 | 0.34243 | 0.34243 | 0.0 | 2.17 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 2.45 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.6374 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1433949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433949 -338.01885 -338.01885 -56.827001 143.17873 -13.580869 -300.07886 -338.01885 0 1434000 -338.0194 -338.0194 2.6774889 12.413921 -18.526844 14.14539 -338.0194 0 1434100 -338.01944 -338.01944 -4.7299029 0.82599953 -7.808986 -7.2067221 -338.01944 0 1434200 -338.01944 -338.01944 -0.80177492 -0.6452356 -0.59644438 -1.1636448 -338.01944 0 1434300 -338.01944 -338.01944 0.12386581 0.098421078 0.086936801 0.18623954 -338.01944 0 1434400 -338.01944 -338.01944 0.011316901 -0.0017289255 0.010297537 0.02538209 -338.01944 0 1434402 -338.01944 -338.01944 -0.044466599 -0.028876713 -0.076588898 -0.027934185 -338.01944 0 Loop time of 17.4751 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.018851445 -338.019437619 -338.019437619 Force two-norm initial, final = 0.408425 0.000104881 Force max component initial, final = 0.357025 9.1118e-05 Final line search alpha, max atom move = 1 9.1118e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 88.38 Neigh | 0.86059 | 0.86059 | 0.86059 | 0.0 | 4.92 Comm | 0.39601 | 0.39601 | 0.39601 | 0.0 | 2.27 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.7731 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1434402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434402 -338.08059 -338.08059 -79.637774 204.16771 -18.172466 -424.90857 -338.08059 0 1434500 -338.08175 -338.08175 16.370171 12.218813 10.975808 25.915891 -338.08175 0 1434600 -338.08177 -338.08177 -1.2346694 -0.24520972 -1.5135838 -1.9452146 -338.08177 0 1434700 -338.08177 -338.08177 -1.0835582 -1.4765798 -0.25330376 -1.5207909 -338.08177 0 1434800 -338.08177 -338.08177 -0.042767802 -0.052264511 -0.28512769 0.2090888 -338.08177 0 1434900 -338.08177 -338.08177 0.010439427 -0.0078495576 0.018893177 0.020274662 -338.08177 0 1435000 -338.08177 -338.08177 -0.0064286773 -0.0096510624 -0.0060968178 -0.0035381516 -338.08177 0 1435100 -338.08177 -338.08177 -0.0014861609 0.00093471496 -0.0015263114 -0.0038668863 -338.08177 0 1435138 -338.08177 -338.08177 -0.00017607445 -0.00021552062 -0.00027048058 -4.2222141e-05 -338.08177 0 Loop time of 28.0807 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.080594013 -338.081774599 -338.081774599 Force two-norm initial, final = 0.578818 2.79503e-06 Force max component initial, final = 0.505493 5.99353e-07 Final line search alpha, max atom move = 1 5.99353e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.384 | 25.384 | 25.384 | 0.0 | 90.40 Neigh | 1.0609 | 1.0609 | 1.0609 | 0.0 | 3.78 Comm | 0.4589 | 0.4589 | 0.4589 | 0.0 | 1.63 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.01 Other | | 1.174 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1435138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435138 -338.15909 -338.15909 -100.60926 252.65692 -19.960997 -534.5237 -338.15909 0 1435200 -338.16094 -338.16094 39.198688 41.962574 37.877149 37.756341 -338.16094 0 1435300 -338.16098 -338.16098 -3.3486327 -5.8495522 -3.8927894 -0.30355658 -338.16098 0 1435400 -338.16098 -338.16098 -2.3799315 -2.9304425 -2.5911584 -1.6181935 -338.16098 0 1435500 -338.16099 -338.16099 -0.36027486 -1.3846205 -0.13901405 0.44280995 -338.16099 0 1435600 -338.16099 -338.16099 -0.076267052 -0.33093052 -0.03919424 0.14132361 -338.16099 0 1435700 -338.16099 -338.16099 0.0702554 0.055742579 0.0015488246 0.1534748 -338.16099 0 1435800 -338.16099 -338.16099 0.10057769 0.10163463 0.1479407 0.052157729 -338.16099 0 1435876 -338.16099 -338.16099 0.0037712872 0.0047281776 0.0042875774 0.0022981065 -338.16099 0 Loop time of 28.4216 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.159088518 -338.160985565 -338.160985565 Force two-norm initial, final = 0.725893 1.07392e-05 Force max component initial, final = 0.635806 5.6219e-06 Final line search alpha, max atom move = 1 5.6219e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.991 | 24.991 | 24.991 | 0.0 | 87.93 Neigh | 1.4162 | 1.4162 | 1.4162 | 0.0 | 4.98 Comm | 0.57106 | 0.57106 | 0.57106 | 0.0 | 2.01 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.01 Other | | 1.441 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435876 -338.25183 -338.25183 -116.74338 291.90111 -20.402359 -621.72889 -338.25183 0 1435900 -338.25414 -338.25414 -23.031857 -62.903373 26.337983 -32.53018 -338.25414 0 1436000 -338.25443 -338.25443 -4.0881859 -8.4102324 1.5787119 -5.4330371 -338.25443 0 1436100 -338.25445 -338.25445 0.80508634 -0.10939197 1.185796 1.3388549 -338.25445 0 1436200 -338.25445 -338.25445 -0.49354824 0.17033146 -1.0065454 -0.64443082 -338.25445 0 1436300 -338.25445 -338.25445 0.015514667 -0.30082929 0.78159643 -0.43422314 -338.25445 0 1436400 -338.25445 -338.25445 -0.17569846 -0.32380833 -0.38216962 0.17888256 -338.25445 0 1436500 -338.25445 -338.25445 0.16728382 0.41651791 0.22889822 -0.14356468 -338.25445 0 1436600 -338.25445 -338.25445 0.0022270223 0.066405524 -0.021843817 -0.03788064 -338.25445 0 1436636 -338.25445 -338.25445 0.0068205538 0.0086836637 0.024995447 -0.01321745 -338.25445 0 Loop time of 28.9524 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.251827085 -338.254448593 -338.254448593 Force two-norm initial, final = 0.843396 3.80278e-05 Force max component initial, final = 0.739394 2.97226e-05 Final line search alpha, max atom move = 1 2.97226e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 90.82 Neigh | 0.87072 | 0.87072 | 0.87072 | 0.0 | 3.01 Comm | 0.47967 | 0.47967 | 0.47967 | 0.0 | 1.66 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 0.01 Other | | 1.305 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436636 -338.35529 -338.35529 -131.36433 309.26275 -17.610278 -685.74547 -338.35529 0 1436700 -338.35846 -338.35846 -5.7843266 -5.6824735 -1.8093077 -9.8611987 -338.35846 0 1436800 -338.35853 -338.35853 1.243674 3.6369883 5.642656 -5.5486223 -338.35853 0 1436900 -338.35854 -338.35854 -1.887249 -2.730801 -2.3230553 -0.60789059 -338.35854 0 1437000 -338.35854 -338.35854 0.021612555 -0.27604677 0.49850273 -0.1576183 -338.35854 0 1437100 -338.35854 -338.35854 0.33295038 1.3406577 -0.35258506 0.010778521 -338.35854 0 1437200 -338.35854 -338.35854 -0.017646538 0.035009656 -0.26729577 0.1793465 -338.35854 0 1437300 -338.35854 -338.35854 -0.0025230564 -0.0026572971 0.011447032 -0.016358905 -338.35854 0 1437400 -338.35854 -338.35854 -0.023691535 -0.019008144 -0.025368596 -0.026697865 -338.35854 0 1437500 -338.35854 -338.35854 1.0241759e-05 -0.00022788885 -0.0002424901 0.00050110424 -338.35854 0 1437600 -338.35854 -338.35854 3.9395448e-07 1.3633946e-05 -9.6886605e-06 -2.7634221e-06 -338.35854 0 1437688 -338.35854 -338.35854 -1.7398061e-07 -1.4180165e-07 -1.8437173e-07 -1.9576846e-07 -338.35854 0 Loop time of 42.157 on 1 procs for 1052 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 = -338.355289408 -338.358538555 -338.358538555 Force two-norm initial, final = 0.92397 3.9883e-10 Force max component initial, final = 0.815359 2.32809e-10 Final line search alpha, max atom move = 1 2.32809e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.083 | 38.083 | 38.083 | 0.0 | 90.34 Neigh | 1.2804 | 1.2804 | 1.2804 | 0.0 | 3.04 Comm | 0.96178 | 0.96178 | 0.96178 | 0.0 | 2.28 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.0028064 | 0.0028064 | 0.0028064 | 0.0 | 0.01 Other | | 1.829 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437688 -338.46487 -338.46487 -135.40988 315.28311 -10.912967 -710.59977 -338.46487 0 1437700 -338.46765 -338.46765 -97.210106 -110.17274 -44.91575 -136.54182 -338.46765 0 1437800 -338.46847 -338.46847 -10.934375 -11.739625 -21.235526 0.17202586 -338.46847 0 1437900 -338.46848 -338.46848 0.1060394 0.92166155 1.3124162 -1.9159596 -338.46848 0 1438000 -338.46848 -338.46848 -1.8393206 -2.6400125 -1.7743453 -1.103604 -338.46848 0 1438100 -338.46848 -338.46848 -0.20075362 -0.39529663 -0.32994276 0.12297852 -338.46848 0 1438200 -338.46848 -338.46848 0.13699086 0.46256584 0.16029394 -0.21188719 -338.46848 0 1438300 -338.46848 -338.46848 0.16566681 0.20494185 0.35637112 -0.064312529 -338.46848 0 1438400 -338.46848 -338.46848 0.047225059 -0.064644427 0.096960858 0.10935875 -338.46848 0 1438500 -338.46848 -338.46848 0.00098013924 -0.0078203452 0.017074218 -0.0063134555 -338.46848 0 1438600 -338.46848 -338.46848 -0.00094879728 -0.0046870622 -0.0032298643 0.0050705348 -338.46848 0 1438700 -338.46848 -338.46848 7.5642787e-07 0.00028309142 -0.00028485515 4.0330174e-06 -338.46848 0 1438800 -338.46848 -338.46848 -9.518422e-09 2.7238035e-07 -3.7064132e-07 6.9705706e-08 -338.46848 0 1438837 -338.46848 -338.46848 -1.1844725e-08 -1.5643191e-08 -1.4823867e-08 -5.0671174e-09 -338.46848 0 Loop time of 46.0834 on 1 procs for 1149 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 = -338.464868607 -338.468478401 -338.468478401 Force two-norm initial, final = 0.955447 3.60714e-11 Force max component initial, final = 0.844722 1.85862e-11 Final line search alpha, max atom move = 1 1.85862e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.833 | 41.833 | 41.833 | 0.0 | 90.78 Neigh | 1.2526 | 1.2526 | 1.2526 | 0.0 | 2.72 Comm | 0.9378 | 0.9378 | 0.9378 | 0.0 | 2.04 Output | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.00 Modify | 0.0030384 | 0.0030384 | 0.0030384 | 0.0 | 0.01 Other | | 2.056 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1438837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438837 -338.57473 -338.57473 -134.95521 296.46083 1.4983089 -702.82477 -338.57473 0 1438900 -338.57816 -338.57816 0.91716153 -11.057024 7.2758233 6.5326854 -338.57816 0 1439000 -338.57834 -338.57834 1.088993 6.1542039 -1.8643449 -1.02288 -338.57834 0 1439100 -338.57834 -338.57834 -0.22334738 -0.3753206 -0.48070523 0.18598368 -338.57834 0 1439200 -338.57834 -338.57834 -0.027983537 -0.032874924 -0.10024394 0.049168252 -338.57834 0 1439300 -338.57834 -338.57834 0.080738334 0.45518664 0.12213773 -0.33510937 -338.57834 0 1439400 -338.57834 -338.57834 -0.045119801 -0.083526181 -0.28938862 0.2375554 -338.57834 0 1439500 -338.57834 -338.57834 0.026975237 0.048951507 0.057916273 -0.025942068 -338.57834 0 1439600 -338.57834 -338.57834 -0.017618192 -0.031154844 -0.0094127261 -0.012287005 -338.57834 0 1439700 -338.57834 -338.57834 0.0038212853 0.020838639 0.019363654 -0.028738437 -338.57834 0 1439800 -338.57834 -338.57834 0.0010177514 0.0017728983 -0.00035106489 0.0016314207 -338.57834 0 1439900 -338.57834 -338.57834 -0.00010949563 -0.00011744757 -0.00011953112 -9.1508208e-05 -338.57834 0 1440000 -338.57834 -338.57834 6.9564729e-09 1.4250792e-08 -1.1922504e-07 1.2584367e-07 -338.57834 0 1440042 -338.57834 -338.57834 1.1069894e-08 -2.2064991e-09 9.4401813e-09 2.5975999e-08 -338.57834 0 Loop time of 48.2866 on 1 procs for 1205 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 = -338.574729858 -338.578341923 -338.578341923 Force two-norm initial, final = 0.938078 4.04083e-11 Force max component initial, final = 0.835289 3.0878e-11 Final line search alpha, max atom move = 1 3.0878e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.15 | 44.15 | 44.15 | 0.0 | 91.43 Neigh | 1.1455 | 1.1455 | 1.1455 | 0.0 | 2.37 Comm | 0.99381 | 0.99381 | 0.99381 | 0.0 | 2.06 Output | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.00 Modify | 0.0032287 | 0.0032287 | 0.0032287 | 0.0 | 0.01 Other | | 1.993 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 97 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 : 1440042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440042 -338.67805 -338.67805 -125.19099 256.40181 18.506342 -650.48111 -338.67805 0 1440100 -338.68105 -338.68105 14.643114 56.033791 -17.50334 5.3988917 -338.68105 0 1440200 -338.68122 -338.68122 -7.8275613 -4.61045 -12.241288 -6.6309458 -338.68122 0 1440300 -338.68122 -338.68122 -0.36192084 -0.63733219 -1.0536301 0.60519979 -338.68122 0 1440400 -338.68122 -338.68122 -0.024345298 0.040062031 -0.10667377 -0.006424156 -338.68122 0 1440500 -338.68122 -338.68122 -0.29157921 -0.29757934 -0.31023214 -0.26692615 -338.68122 0 1440600 -338.68122 -338.68122 -0.11023455 -0.02027863 -0.29424943 -0.016175584 -338.68122 0 1440700 -338.68122 -338.68122 -0.082123744 -0.021962699 -0.038952792 -0.18545574 -338.68122 0 1440800 -338.68122 -338.68122 0.045362232 0.079662881 0.26918613 -0.21276232 -338.68122 0 1440900 -338.68122 -338.68122 -0.016485594 -0.0099370259 -0.030000418 -0.0095193361 -338.68122 0 1441000 -338.68122 -338.68122 0.00010514853 -9.4832963e-05 4.6158738e-05 0.0003641198 -338.68122 0 1441100 -338.68122 -338.68122 1.6146165e-05 1.7833079e-05 1.7977314e-05 1.2628103e-05 -338.68122 0 1441200 -338.68122 -338.68122 2.1173177e-08 3.6097049e-09 3.0354713e-08 2.9555112e-08 -338.68122 0 1441214 -338.68122 -338.68122 1.3692162e-09 -3.040285e-09 3.5902842e-09 3.5576495e-09 -338.68122 0 Loop time of 47.0726 on 1 procs for 1172 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 = -338.67804929 -338.681224997 -338.681224997 Force two-norm initial, final = 0.861089 1.02849e-11 Force max component initial, final = 0.772911 4.26546e-12 Final line search alpha, max atom move = 1 4.26546e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.014 | 43.014 | 43.014 | 0.0 | 91.38 Neigh | 1.0219 | 1.0219 | 1.0219 | 0.0 | 2.17 Comm | 1.0246 | 1.0246 | 1.0246 | 0.0 | 2.18 Output | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.00 Modify | 0.0031507 | 0.0031507 | 0.0031507 | 0.0 | 0.01 Other | | 2.008 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1441214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441214 -338.7674 -338.7674 -106.38815 193.32221 41.365898 -553.85257 -338.7674 0 1441300 -338.76968 -338.76968 3.8182018 -24.746737 18.962631 17.238712 -338.76968 0 1441400 -338.76976 -338.76976 0.098523551 -0.22411595 -0.24030219 0.7599888 -338.76976 0 1441500 -338.76976 -338.76976 -0.18529942 -1.5705054 2.233717 -1.2191098 -338.76976 0 1441600 -338.76977 -338.76977 -0.066909128 -0.052455514 -0.05445353 -0.09381834 -338.76977 0 1441700 -338.76977 -338.76977 -0.011779057 -0.048712608 0.0099956065 0.0033798306 -338.76977 0 1441800 -338.76977 -338.76977 -0.0034251088 0.0077087635 -0.010337294 -0.0076467954 -338.76977 0 1441900 -338.76977 -338.76977 -0.0013898862 -0.005884232 0.0012362282 0.00047834516 -338.76977 0 1442000 -338.76977 -338.76977 4.1162207e-07 -3.1790348e-08 5.6108773e-06 -4.3442207e-06 -338.76977 0 1442100 -338.76977 -338.76977 -4.0636787e-08 -5.9906835e-08 -3.6278925e-08 -2.5724603e-08 -338.76977 0 1442193 -338.76977 -338.76977 -5.4727917e-09 -3.8746227e-09 -2.537751e-09 -1.0006001e-08 -338.76977 0 Loop time of 39.8097 on 1 procs for 979 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 = -338.767404942 -338.769765024 -338.769765024 Force two-norm initial, final = 0.725069 1.40193e-11 Force max component initial, final = 0.657965 1.18891e-11 Final line search alpha, max atom move = 1 1.18891e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.981 | 35.981 | 35.981 | 0.0 | 90.38 Neigh | 1.3459 | 1.3459 | 1.3459 | 0.0 | 3.38 Comm | 0.71347 | 0.71347 | 0.71347 | 0.0 | 1.79 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0025935 | 0.0025935 | 0.0025935 | 0.0 | 0.01 Other | | 1.766 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1442193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442193 -338.83565 -338.83565 -80.038861 109.3497 66.693403 -416.15969 -338.83565 0 1442200 -338.83653 -338.83653 56.877066 34.751926 32.139194 103.74008 -338.83653 0 1442300 -338.83701 -338.83701 -1.5393412 9.8413471 -14.839766 0.38039539 -338.83701 0 1442400 -338.83702 -338.83702 0.65128343 8.0168619 -5.8422124 -0.22079914 -338.83702 0 1442500 -338.83702 -338.83702 0.72597419 0.72242224 1.971108 -0.51560769 -338.83702 0 1442600 -338.83702 -338.83702 0.0057328829 -0.12068454 0.14017963 -0.0022964447 -338.83702 0 1442700 -338.83702 -338.83702 0.03779271 0.031826734 0.023162541 0.058388854 -338.83702 0 1442800 -338.83702 -338.83702 -0.002896817 -0.0015853505 -0.0048967877 -0.0022083129 -338.83702 0 1442872 -338.83702 -338.83702 -0.00081948412 0.0032720953 -0.0032524179 -0.0024781297 -338.83702 0 Loop time of 27.4591 on 1 procs for 679 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 = -338.835653341 -338.837024745 -338.837024745 Force two-norm initial, final = 0.537964 6.55677e-06 Force max component initial, final = 0.494307 3.88556e-06 Final line search alpha, max atom move = 1 3.88556e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.774 | 24.774 | 24.774 | 0.0 | 90.22 Neigh | 0.98148 | 0.98148 | 0.98148 | 0.0 | 3.57 Comm | 0.4408 | 0.4408 | 0.4408 | 0.0 | 1.61 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.01 Other | | 1.261 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1442872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442872 -338.8771 -338.8771 -49.918147 9.0637424 94.583595 -253.40178 -338.8771 0 1442900 -338.87754 -338.87754 36.313142 32.314726 -6.1418035 82.766503 -338.87754 0 1443000 -338.87761 -338.87761 1.4457452 2.0896334 2.4410798 -0.19347764 -338.87761 0 1443100 -338.87761 -338.87761 1.6780483 1.4388109 1.9336393 1.6616948 -338.87761 0 1443200 -338.87761 -338.87761 0.14926838 -0.073945865 -0.14606497 0.66781597 -338.87761 0 1443300 -338.87761 -338.87761 -0.18991912 -0.020027306 -0.21464899 -0.33508106 -338.87761 0 1443400 -338.87761 -338.87761 -0.0066348116 -0.0083566293 -0.015722917 0.0041751115 -338.87761 0 1443500 -338.87761 -338.87761 -0.0011740373 -0.013410102 0.0068970334 0.002990957 -338.87761 0 1443600 -338.87761 -338.87761 0.00033778988 -0.0048956101 0.0056245427 0.000284437 -338.87761 0 1443700 -338.87761 -338.87761 -1.178621e-06 -7.6015784e-07 -1.3273231e-06 -1.448382e-06 -338.87761 0 1443766 -338.87761 -338.87761 1.7612672e-09 1.208813e-09 2.1041894e-09 1.970799e-09 -338.87761 0 Loop time of 35.504 on 1 procs for 894 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 = -338.877100414 -338.877613655 -338.877613655 Force two-norm initial, final = 0.333977 4.52135e-12 Force max component initial, final = 0.30095 2.49867e-12 Final line search alpha, max atom move = 1 2.49867e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.565 | 32.565 | 32.565 | 0.0 | 91.72 Neigh | 0.65074 | 0.65074 | 0.65074 | 0.0 | 1.83 Comm | 0.65289 | 0.65289 | 0.65289 | 0.0 | 1.84 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 0.01 Other | | 1.633 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443766 -338.88883 -338.88883 -14.226528 -95.512003 121.9989 -69.166484 -338.88883 0 1443800 -338.8889 -338.8889 -0.35641457 0.2282086 0.21728625 -1.5147386 -338.8889 0 1443900 -338.8889 -338.8889 -0.33287327 0.27651871 -0.18982326 -1.0853153 -338.8889 0 1444000 -338.8889 -338.8889 0.63674052 0.93006236 0.53193723 0.44822196 -338.8889 0 1444100 -338.8889 -338.8889 -0.3844682 -0.4698577 -0.17322164 -0.51032527 -338.8889 0 1444200 -338.8889 -338.8889 0.052268598 0.066768244 0.052010324 0.038027227 -338.8889 0 1444300 -338.8889 -338.8889 0.044737707 0.082391336 0.0064214901 0.045400295 -338.8889 0 1444400 -338.8889 -338.8889 0.010511025 0.013632987 0.01407656 0.0038235273 -338.8889 0 1444500 -338.8889 -338.8889 0.0010318414 0.0055571964 -0.024394742 0.02193307 -338.8889 0 1444600 -338.8889 -338.8889 4.8080434e-06 1.4672054e-05 -4.7809011e-06 4.5329768e-06 -338.8889 0 1444700 -338.8889 -338.8889 2.754446e-08 4.7544639e-08 2.1931321e-08 1.3157421e-08 -338.8889 0 1444746 -338.8889 -338.8889 -1.2784123e-09 6.3364256e-09 1.5444417e-09 -1.1716104e-08 -338.8889 0 Loop time of 38.3683 on 1 procs for 980 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 = -338.888832391 -338.888902919 -338.888902919 Force two-norm initial, final = 0.203804 1.65993e-11 Force max component initial, final = 0.14488 1.39139e-11 Final line search alpha, max atom move = 1 1.39139e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.764 | 35.764 | 35.764 | 0.0 | 93.21 Neigh | 0.073114 | 0.073114 | 0.073114 | 0.0 | 0.19 Comm | 0.64837 | 0.64837 | 0.64837 | 0.0 | 1.69 Output | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.00 Modify | 0.0026104 | 0.0026104 | 0.0026104 | 0.0 | 0.01 Other | | 1.88 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 1444746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444746 -338.87151 -338.87151 20.214504 -193.66681 144.58626 109.72406 -338.87151 0 1444800 -338.87166 -338.87166 1.5089386 -0.15808708 2.0610601 2.6238427 -338.87166 0 1444900 -338.87166 -338.87166 -0.15873584 -0.63537608 0.21623874 -0.057070185 -338.87166 0 1445000 -338.87166 -338.87166 -0.084856554 0.26422311 0.13342049 -0.65221326 -338.87166 0 1445100 -338.87166 -338.87166 0.021585828 0.0074739214 0.034202851 0.023080712 -338.87166 0 1445200 -338.87166 -338.87166 0.00066244254 -0.013344428 0.016786738 -0.0014549817 -338.87166 0 1445300 -338.87166 -338.87166 -0.024249551 -0.084383361 -0.039587079 0.051221788 -338.87166 0 1445400 -338.87166 -338.87166 0.019145436 0.0128301 0.032719253 0.011886955 -338.87166 0 1445500 -338.87166 -338.87166 -0.013470055 -0.0040030057 -0.0088447594 -0.0275624 -338.87166 0 1445600 -338.87166 -338.87166 0.0011607302 0.0025414151 7.1120754e-06 0.00093366342 -338.87166 0 1445700 -338.87166 -338.87166 0.00040116805 0.00038080849 0.00090736916 -8.4673493e-05 -338.87166 0 1445747 -338.87166 -338.87166 -3.5072325e-05 -0.00015232836 -7.1600085e-05 0.00011871147 -338.87166 0 Loop time of 39.4916 on 1 procs for 1001 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 = -338.871510999 -338.871660159 -338.871660159 Force two-norm initial, final = 0.318144 2.99137e-07 Force max component initial, final = 0.229985 1.80936e-07 Final line search alpha, max atom move = 1 1.80936e-07 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.738 | 36.738 | 36.738 | 0.0 | 93.03 Neigh | 0.27704 | 0.27704 | 0.27704 | 0.0 | 0.70 Comm | 0.70568 | 0.70568 | 0.70568 | 0.0 | 1.79 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.00 Modify | 0.023096 | 0.023096 | 0.023096 | 0.0 | 0.06 Other | | 1.748 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445747 -338.8292 -338.8292 51.03383 -277.46318 160.63003 269.93464 -338.8292 0 1445800 -338.8298 -338.8298 -2.656542 -2.9800233 -2.5654461 -2.4241566 -338.8298 0 1445900 -338.82982 -338.82982 0.21452044 -0.20587789 -0.067236917 0.91667614 -338.82982 0 1446000 -338.82982 -338.82982 -0.22089625 -0.0096455374 -0.20511718 -0.44792605 -338.82982 0 1446100 -338.82982 -338.82982 0.0069592621 -0.0053325571 -0.090878746 0.11708909 -338.82982 0 1446200 -338.82982 -338.82982 0.016574272 -0.012704609 0.00078240749 0.061645018 -338.82982 0 1446300 -338.82982 -338.82982 -0.0061570469 -0.0076945672 -0.0086468733 -0.0021297002 -338.82982 0 1446400 -338.82982 -338.82982 -0.01176192 -0.0079188378 -0.013183415 -0.014183507 -338.82982 0 1446500 -338.82982 -338.82982 1.3349821e-06 0.00030835811 -0.00032844089 2.4087722e-05 -338.82982 0 1446600 -338.82982 -338.82982 6.1345866e-08 -1.9881415e-07 -3.1881889e-07 7.0167064e-07 -338.82982 0 1446700 -338.82982 -338.82982 -4.2882649e-09 -2.1315927e-09 -4.0188447e-09 -6.7143573e-09 -338.82982 0 1446794 -338.82982 -338.82982 -9.1881728e-10 -4.463884e-11 6.9165322e-10 -3.4034662e-09 -338.82982 0 Loop time of 41.0409 on 1 procs for 1047 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 = -338.829197078 -338.829823041 -338.829823041 Force two-norm initial, final = 0.507021 4.42154e-12 Force max component initial, final = 0.329505 4.04151e-12 Final line search alpha, max atom move = 1 4.04151e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.036 | 38.036 | 38.036 | 0.0 | 92.68 Neigh | 0.42356 | 0.42356 | 0.42356 | 0.0 | 1.03 Comm | 0.91262 | 0.91262 | 0.91262 | 0.0 | 2.22 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.0029535 | 0.0029535 | 0.0029535 | 0.0 | 0.01 Other | | 1.665 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446794 -338.76833 -338.76833 77.631496 -331.387 169.65305 394.62844 -338.76833 0 1446800 -338.76914 -338.76914 19.316953 -26.4143 45.704173 38.660985 -338.76914 0 1446900 -338.76955 -338.76955 -3.1495068 1.4168811 -12.352623 1.4872218 -338.76955 0 1447000 -338.76955 -338.76955 -0.44307083 -0.51710562 -0.42427823 -0.38782862 -338.76955 0 1447100 -338.76955 -338.76955 -0.062371092 -0.36874004 0.1199152 0.061711569 -338.76955 0 1447200 -338.76955 -338.76955 -0.10417245 -0.097605514 -0.16019533 -0.054716504 -338.76955 0 1447300 -338.76955 -338.76955 -0.028497616 0.30244942 0.011939555 -0.39988182 -338.76955 0 1447400 -338.76955 -338.76955 0.059090836 0.024524206 0.053834373 0.098913928 -338.76955 0 1447500 -338.76955 -338.76955 0.020604587 0.001214983 0.0076137273 0.05298505 -338.76955 0 1447587 -338.76955 -338.76955 -0.001507764 -0.0023661717 0.0048943888 -0.0070515091 -338.76955 0 Loop time of 31.5288 on 1 procs for 793 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 = -338.768328389 -338.769553983 -338.769553983 Force two-norm initial, final = 0.659092 1.08612e-05 Force max component initial, final = 0.468689 8.37377e-06 Final line search alpha, max atom move = 1 8.37377e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.175 | 29.175 | 29.175 | 0.0 | 92.53 Neigh | 0.68945 | 0.68945 | 0.68945 | 0.0 | 2.19 Comm | 0.48788 | 0.48788 | 0.48788 | 0.0 | 1.55 Output | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.07 Modify | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 0.01 Other | | 1.154 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447587 -338.69635 -338.69635 89.698971 -365.26318 167.66858 466.69151 -338.69635 0 1447600 -338.69776 -338.69776 -9.2021636 -93.5506 59.062235 6.8818744 -338.69776 0 1447700 -338.69802 -338.69802 -3.4725786 -3.523825 -4.2165702 -2.6773404 -338.69802 0 1447800 -338.69802 -338.69802 0.53606796 1.1290606 0.17808157 0.3010617 -338.69802 0 1447900 -338.69802 -338.69802 -0.97603841 -0.581181 -0.6760414 -1.6708928 -338.69802 0 1448000 -338.69802 -338.69802 0.1347312 0.049029334 0.21436228 0.14080199 -338.69802 0 1448100 -338.69802 -338.69802 -0.013150668 0.038896157 -0.034365187 -0.043982973 -338.69802 0 1448200 -338.69802 -338.69802 0.01714606 0.0032810526 0.04137081 0.006786316 -338.69802 0 1448257 -338.69802 -338.69802 -0.026559597 -0.021658664 -0.059256832 0.001236704 -338.69802 0 Loop time of 26.7782 on 1 procs for 670 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 = -338.696350804 -338.698019644 -338.698019644 Force two-norm initial, final = 0.749872 7.82786e-05 Force max component initial, final = 0.554338 7.03813e-05 Final line search alpha, max atom move = 1 7.03813e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.422 | 24.422 | 24.422 | 0.0 | 91.20 Neigh | 0.74762 | 0.74762 | 0.74762 | 0.0 | 2.79 Comm | 0.30056 | 0.30056 | 0.30056 | 0.0 | 1.12 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.01 Other | | 1.306 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1448257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448257 -338.6205 -338.6205 96.785485 -369.21957 158.89069 500.68534 -338.6205 0 1448300 -338.62227 -338.62227 2.3235252 2.9861791 -0.23663357 4.2210302 -338.62227 0 1448400 -338.62234 -338.62234 -0.86502724 -1.7192189 -1.2213854 0.34552252 -338.62234 0 1448500 -338.62234 -338.62234 0.085177547 1.0238954 0.25477459 -1.0231373 -338.62234 0 1448600 -338.62234 -338.62234 -0.028684717 -0.023373684 -0.1268785 0.064198034 -338.62234 0 1448700 -338.62234 -338.62234 -0.016841629 -0.025928423 -0.023314215 -0.0012822481 -338.62234 0 1448800 -338.62234 -338.62234 -0.0062313501 0.00072976575 -0.010963747 -0.0084600688 -338.62234 0 1448900 -338.62234 -338.62234 0.0049407573 0.0051782534 0.010458449 -0.00081443034 -338.62234 0 1449000 -338.62234 -338.62234 -0.0001325838 0.0019862599 -0.0057703385 0.0033863272 -338.62234 0 1449008 -338.62234 -338.62234 -0.00023887193 -0.00050549259 -0.00047768952 0.00026656631 -338.62234 0 Loop time of 29.8851 on 1 procs for 751 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 = -338.620497373 -338.622342071 -338.622342071 Force two-norm initial, final = 0.782464 1.1395e-06 Force max component initial, final = 0.594794 6.00789e-07 Final line search alpha, max atom move = 1 6.00789e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.194 | 27.194 | 27.194 | 0.0 | 90.99 Neigh | 0.84234 | 0.84234 | 0.84234 | 0.0 | 2.82 Comm | 0.53132 | 0.53132 | 0.53132 | 0.0 | 1.78 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.14 Other | | 1.274 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1449008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449008 -338.54719 -338.54719 94.602382 -347.88404 142.61349 489.0777 -338.54719 0 1449100 -338.54888 -338.54888 8.648583 2.7914892 18.648771 4.5054886 -338.54888 0 1449200 -338.5489 -338.5489 -0.58717617 2.0481107 -3.0789579 -0.73068134 -338.5489 0 1449300 -338.5489 -338.5489 0.0086073586 -1.0880684 -0.79235832 1.9062488 -338.5489 0 1449400 -338.5489 -338.5489 0.46972326 1.1744873 0.42454168 -0.18985915 -338.5489 0 1449500 -338.5489 -338.5489 -0.05339875 0.27986001 -0.23529212 -0.20476414 -338.5489 0 1449600 -338.5489 -338.5489 0.046787589 -0.10915635 -0.21322877 0.46274789 -338.5489 0 1449690 -338.5489 -338.5489 -0.040090117 -0.082274108 0.0028778214 -0.040874064 -338.5489 0 Loop time of 27.4866 on 1 procs for 682 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 = -338.547185381 -338.548903545 -338.548903545 Force two-norm initial, final = 0.752283 0.000114226 Force max component initial, final = 0.581089 9.77972e-05 Final line search alpha, max atom move = 1 9.77972e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.692 | 24.692 | 24.692 | 0.0 | 89.83 Neigh | 1.0688 | 1.0688 | 1.0688 | 0.0 | 3.89 Comm | 0.54071 | 0.54071 | 0.54071 | 0.0 | 1.97 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.01 Other | | 1.183 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1449690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449690 -338.4816 -338.4816 84.754271 -306.79001 121.97006 439.08277 -338.4816 0 1449700 -338.48266 -338.48266 4.8702736 13.513476 -12.088938 13.186283 -338.48266 0 1449800 -338.48297 -338.48297 6.5589181 0.53494476 6.8725779 12.269232 -338.48297 0 1449900 -338.48297 -338.48297 -3.5569125 -1.8079615 -3.9330167 -4.9297594 -338.48297 0 1450000 -338.48297 -338.48297 0.58252735 1.0986074 0.32766833 0.3213063 -338.48297 0 1450100 -338.48297 -338.48297 -0.13648918 -0.38401576 -0.1492842 0.12383243 -338.48297 0 1450200 -338.48297 -338.48297 -0.031791707 -0.1041749 0.00013660468 0.0086631736 -338.48297 0 1450300 -338.48297 -338.48297 0.0072806147 -0.010999288 -0.015509407 0.048350539 -338.48297 0 1450400 -338.48297 -338.48297 0.0010393112 0.001343739 0.0052000294 -0.0034258348 -338.48297 0 1450500 -338.48297 -338.48297 0.0025978256 -0.0092946107 0.0172491 -0.00016101297 -338.48297 0 1450600 -338.48297 -338.48297 -0.0010752724 0.001147312 0.00012853846 -0.0045016676 -338.48297 0 1450700 -338.48297 -338.48297 -1.6462034e-05 0.00076557026 -0.0011194663 0.00030450993 -338.48297 0 1450800 -338.48297 -338.48297 9.860616e-05 0.00013960074 0.00013265933 2.3558407e-05 -338.48297 0 1450900 -338.48297 -338.48297 1.2406194e-08 5.8990955e-08 -3.0257408e-08 8.4850359e-09 -338.48297 0 1450925 -338.48297 -338.48297 -3.2172408e-09 7.3326981e-09 -1.4448551e-08 -2.535869e-09 -338.48297 0 Loop time of 48.4865 on 1 procs for 1235 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 = -338.481602144 -338.482970043 -338.482970043 Force two-norm initial, final = 0.670273 2.82665e-11 Force max component initial, final = 0.52177 1.71695e-11 Final line search alpha, max atom move = 1 1.71695e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.387 | 44.387 | 44.387 | 0.0 | 91.54 Neigh | 0.90377 | 0.90377 | 0.90377 | 0.0 | 1.86 Comm | 0.83747 | 0.83747 | 0.83747 | 0.0 | 1.73 Output | 0.021208 | 0.021208 | 0.021208 | 0.0 | 0.04 Modify | 0.0035734 | 0.0035734 | 0.0035734 | 0.0 | 0.01 Other | | 2.334 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1450925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450925 -338.42773 -338.42773 71.918253 -247.3324 97.527644 365.55951 -338.42773 0 1451000 -338.42864 -338.42864 0.86927355 0.51528898 1.2916359 0.80089581 -338.42864 0 1451100 -338.42866 -338.42866 0.86470977 -0.68362365 0.72307863 2.5546743 -338.42866 0 1451200 -338.42866 -338.42866 -1.2886761 -1.2849786 -1.2762192 -1.3048306 -338.42866 0 1451300 -338.42866 -338.42866 -0.079951605 -0.17926276 0.034709171 -0.095301228 -338.42866 0 1451400 -338.42866 -338.42866 0.048295609 0.043053198 -0.018347301 0.12018093 -338.42866 0 1451500 -338.42866 -338.42866 0.019619881 0.016749327 0.022757915 0.019352399 -338.42866 0 1451600 -338.42866 -338.42866 0.001269069 0.0021899106 0.0015318955 8.5400978e-05 -338.42866 0 1451700 -338.42866 -338.42866 6.1583772e-05 -1.0292338e-05 -1.7913166e-05 0.00021295682 -338.42866 0 1451800 -338.42866 -338.42866 -1.9686901e-08 -4.9257075e-08 1.5288665e-08 -2.5092293e-08 -338.42866 0 1451894 -338.42866 -338.42866 -7.5724291e-10 -2.4403626e-09 -2.5541664e-09 2.7228002e-09 -338.42866 0 Loop time of 37.3197 on 1 procs for 969 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 = -338.427728405 -338.42865642 -338.42865642 Force two-norm initial, final = 0.551614 6.17882e-12 Force max component initial, final = 0.434459 3.23569e-12 Final line search alpha, max atom move = 1 3.23569e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.196 | 34.196 | 34.196 | 0.0 | 91.63 Neigh | 0.59711 | 0.59711 | 0.59711 | 0.0 | 1.60 Comm | 0.7398 | 0.7398 | 0.7398 | 0.0 | 1.98 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0025423 | 0.0025423 | 0.0025423 | 0.0 | 0.01 Other | | 1.784 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451894 -338.38843 -338.38843 49.865429 -181.90243 67.638085 263.86063 -338.38843 0 1451900 -338.38876 -338.38876 16.99793 9.0615656 21.697515 20.23471 -338.38876 0 1452000 -338.38892 -338.38892 2.4767911 2.7520684 -1.4138177 6.0921226 -338.38892 0 1452100 -338.38892 -338.38892 -0.037696858 -1.2737942 0.70947556 0.45122805 -338.38892 0 1452200 -338.38892 -338.38892 0.065509622 0.65764726 0.47530432 -0.93642271 -338.38892 0 1452300 -338.38892 -338.38892 0.010002199 0.042932105 -0.028347258 0.015421749 -338.38892 0 1452400 -338.38892 -338.38892 -0.00029193195 0.012639822 0.0021300673 -0.015645685 -338.38892 0 1452500 -338.38892 -338.38892 -0.00085528354 -0.0015419448 -6.1333328e-06 -0.0010177725 -338.38892 0 1452528 -338.38892 -338.38892 -0.0024230663 -0.0039690909 -0.0014635225 -0.0018365856 -338.38892 0 Loop time of 23.4521 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.388429178 -338.388921551 -338.388921551 Force two-norm initial, final = 0.399936 5.61503e-06 Force max component initial, final = 0.313628 4.71874e-06 Final line search alpha, max atom move = 1 4.71874e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.447 | 21.447 | 21.447 | 0.0 | 91.45 Neigh | 0.4534 | 0.4534 | 0.4534 | 0.0 | 1.93 Comm | 0.29099 | 0.29099 | 0.29099 | 0.0 | 1.24 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.09 Other | | 1.238 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452528 -338.36555 -338.36555 28.984953 -106.12824 38.630878 154.45222 -338.36555 0 1452600 -338.36572 -338.36572 4.2216365 7.8577267 3.5545212 1.2526617 -338.36572 0 1452700 -338.36573 -338.36573 -0.052347376 0.65737939 0.60000294 -1.4144245 -338.36573 0 1452800 -338.36573 -338.36573 0.017912154 0.67744362 0.34207156 -0.96577872 -338.36573 0 1452900 -338.36573 -338.36573 0.023611933 0.14311531 0.0081583734 -0.08043788 -338.36573 0 1453000 -338.36573 -338.36573 0.017747455 -0.064126974 0.028557471 0.088811869 -338.36573 0 1453100 -338.36573 -338.36573 -0.097015912 -0.029498277 -0.15061651 -0.11093295 -338.36573 0 1453150 -338.36573 -338.36573 -0.011933783 -0.046635995 -0.040939423 0.051774069 -338.36573 0 Loop time of 23.0293 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.365554048 -338.365726462 -338.365726462 Force two-norm initial, final = 0.233772 0.000117019 Force max component initial, final = 0.183598 6.15419e-05 Final line search alpha, max atom move = 1 6.15419e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.985 | 20.985 | 20.985 | 0.0 | 91.12 Neigh | 0.384 | 0.384 | 0.384 | 0.0 | 1.67 Comm | 0.40022 | 0.40022 | 0.40022 | 0.0 | 1.74 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 1.258 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1453150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453150 -338.36012 -338.36012 7.4259256 -25.478391 9.4865202 38.269648 -338.36012 0 1453200 -338.36013 -338.36013 -0.19319479 0.95239635 -1.1971055 -0.33487519 -338.36013 0 1453300 -338.36013 -338.36013 0.27979599 -0.0093683505 1.1356553 -0.28689896 -338.36013 0 1453400 -338.36014 -338.36014 0.29536814 0.35654979 -0.014958784 0.54451342 -338.36014 0 1453500 -338.36014 -338.36014 -0.16295676 -0.049176612 -0.25195678 -0.18773689 -338.36014 0 1453600 -338.36014 -338.36014 -0.052113591 -0.12655261 -0.10957645 0.079788284 -338.36014 0 1453700 -338.36014 -338.36014 0.0054217058 0.012079219 0.0094240627 -0.0052381647 -338.36014 0 1453800 -338.36014 -338.36014 -0.0010757391 -0.00077553041 0.00010528614 -0.002556973 -338.36014 0 1453900 -338.36014 -338.36014 -1.3258323e-05 0.00022564847 -0.00012116085 -0.00014426259 -338.36014 0 1454000 -338.36014 -338.36014 -3.6223315e-08 -5.7496274e-08 -7.4953159e-08 2.3779489e-08 -338.36014 0 1454029 -338.36014 -338.36014 1.4669028e-08 1.5850977e-07 -8.242761e-08 -3.2075078e-08 -338.36014 0 Loop time of 31.999 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.360118138 -338.360135109 -338.360135109 Force two-norm initial, final = 0.0583227 2.22542e-10 Force max component initial, final = 0.0454935 1.88437e-10 Final line search alpha, max atom move = 1 1.88437e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.051 | 30.051 | 30.051 | 0.0 | 93.91 Neigh | 0.097111 | 0.097111 | 0.097111 | 0.0 | 0.30 Comm | 0.46641 | 0.46641 | 0.46641 | 0.0 | 1.46 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.07 Modify | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.01 Other | | 1.361 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454029 -338.37235 -338.37235 -17.824215 52.786517 -22.109369 -84.149792 -338.37235 0 1454100 -338.37241 -338.37241 2.2381616 -1.3115183 6.0541197 1.9718834 -338.37241 0 1454200 -338.37241 -338.37241 0.33553969 1.85399 -1.0803084 0.23293744 -338.37241 0 1454300 -338.37241 -338.37241 -0.17781242 -0.69297888 0.19094354 -0.031401902 -338.37241 0 1454400 -338.37241 -338.37241 0.048482017 0.089962777 0.090498871 -0.035015596 -338.37241 0 1454500 -338.37241 -338.37241 -0.0097436441 -0.0096538662 -0.017282829 -0.0022942374 -338.37241 0 1454600 -338.37241 -338.37241 -0.00056354241 -0.003190964 0.009078035 -0.0075776983 -338.37241 0 1454700 -338.37241 -338.37241 0.00033956844 0.00063900679 0.00021211165 0.00016758687 -338.37241 0 1454800 -338.37241 -338.37241 2.9543036e-07 -1.7892045e-07 7.963857e-07 2.6882583e-07 -338.37241 0 1454900 -338.37241 -338.37241 6.0366592e-09 6.8741799e-09 6.0793583e-09 5.1564393e-09 -338.37241 0 1454937 -338.37241 -338.37241 1.8784385e-09 1.9412249e-08 -2.299637e-09 -1.1477297e-08 -338.37241 0 Loop time of 33.1688 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.372353133 -338.372407211 -338.372407211 Force two-norm initial, final = 0.124647 2.7327e-11 Force max component initial, final = 0.100035 2.30753e-11 Final line search alpha, max atom move = 1 2.30753e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.822 | 30.822 | 30.822 | 0.0 | 92.92 Neigh | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.50 Comm | 0.61336 | 0.61336 | 0.61336 | 0.0 | 1.85 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.01 Other | | 1.565 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1454937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454937 -338.4017 -338.4017 -37.083476 131.34221 -49.490284 -193.10236 -338.4017 0 1455000 -338.40196 -338.40196 -0.42217066 18.061963 -9.4079921 -9.9204833 -338.40196 0 1455100 -338.40197 -338.40197 2.5238788 -0.50588486 4.1826115 3.8949096 -338.40197 0 1455200 -338.40197 -338.40197 -0.59897575 -1.3587508 0.41469253 -0.85286896 -338.40197 0 1455300 -338.40197 -338.40197 0.26560884 0.17098916 0.47641839 0.14941895 -338.40197 0 1455400 -338.40197 -338.40197 0.017176718 -0.027540117 0.021422599 0.05764767 -338.40197 0 1455419 -338.40197 -338.40197 0.0296248 0.057586974 -0.034671265 0.065958691 -338.40197 0 Loop time of 18.1422 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.401699899 -338.401972189 -338.401972189 Force two-norm initial, final = 0.291656 0.000116199 Force max component initial, final = 0.229549 7.84117e-05 Final line search alpha, max atom move = 1 7.84117e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 90.64 Neigh | 0.62188 | 0.62188 | 0.62188 | 0.0 | 3.43 Comm | 0.33768 | 0.33768 | 0.33768 | 0.0 | 1.86 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.7366 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1455419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455419 -338.44681 -338.44681 -56.965407 202.27688 -75.88247 -297.29063 -338.44681 0 1455500 -338.44743 -338.44743 -0.25288462 -0.96736679 2.1645301 -1.9558172 -338.44743 0 1455600 -338.44744 -338.44744 0.6582583 2.2364308 2.363633 -2.6252889 -338.44744 0 1455700 -338.44744 -338.44744 0.26700642 0.23044785 -0.061419243 0.63199064 -338.44744 0 1455800 -338.44744 -338.44744 -0.1761809 -0.0027108997 -0.36505987 -0.16077193 -338.44744 0 1455900 -338.44744 -338.44744 -0.0039959419 0.034575796 -0.10039314 0.053829514 -338.44744 0 1456000 -338.44744 -338.44744 0.0088496458 0.00042610866 -0.00052059661 0.026643425 -338.44744 0 1456100 -338.44744 -338.44744 0.0075882915 0.0057786512 0.0077501464 0.0092360769 -338.44744 0 1456200 -338.44744 -338.44744 -0.00087293269 -0.0010704272 -0.00077914484 -0.000769226 -338.44744 0 1456218 -338.44744 -338.44744 0.0017696832 -0.00051252417 0.0026028123 0.0032187615 -338.44744 0 Loop time of 29.8526 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.446807431 -338.447443739 -338.447443739 Force two-norm initial, final = 0.448609 5.15933e-06 Force max component initial, final = 0.353381 3.82634e-06 Final line search alpha, max atom move = 1 3.82634e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.221 | 27.221 | 27.221 | 0.0 | 91.19 Neigh | 0.69756 | 0.69756 | 0.69756 | 0.0 | 2.34 Comm | 0.53118 | 0.53118 | 0.53118 | 0.0 | 1.78 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 0.01 Other | | 1.4 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456218 -338.50544 -338.50544 -73.925281 263.18153 -102.36389 -382.59348 -338.50544 0 1456300 -338.50649 -338.50649 1.2120728 2.8294817 2.5759667 -1.76923 -338.50649 0 1456400 -338.5065 -338.5065 0.13073178 -0.10458534 0.58098582 -0.084205146 -338.5065 0 1456500 -338.50651 -338.50651 -0.012749841 -0.14307101 -0.094806874 0.19962836 -338.50651 0 1456600 -338.50651 -338.50651 0.017747824 -0.0039603557 -0.016511787 0.073715614 -338.50651 0 1456700 -338.50651 -338.50651 0.010838058 0.031468889 -0.0028422829 0.0038875685 -338.50651 0 1456800 -338.50651 -338.50651 -0.00089612039 -0.00050985674 -0.0066675894 0.004489085 -338.50651 0 1456900 -338.50651 -338.50651 -0.0033345897 -0.007842632 -0.0025434651 0.00038232818 -338.50651 0 1457000 -338.50651 -338.50651 3.6763687e-08 3.5379709e-06 -3.7590376e-06 3.3135776e-07 -338.50651 0 1457100 -338.50651 -338.50651 -4.3957373e-09 -7.8140595e-09 -1.028554e-08 4.912388e-09 -338.50651 0 1457162 -338.50651 -338.50651 3.371026e-09 6.7312214e-09 -8.3816885e-09 1.1763545e-08 -338.50651 0 Loop time of 34.9578 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.505437943 -338.506505126 -338.506505126 Force two-norm initial, final = 0.580287 2.47246e-11 Force max component initial, final = 0.454735 1.39831e-11 Final line search alpha, max atom move = 1 1.39831e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.893 | 31.893 | 31.893 | 0.0 | 91.23 Neigh | 0.66834 | 0.66834 | 0.66834 | 0.0 | 1.91 Comm | 0.72887 | 0.72887 | 0.72887 | 0.0 | 2.08 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.02273 | 0.02273 | 0.02273 | 0.0 | 0.07 Other | | 1.645 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1457162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457162 -338.57431 -338.57431 -84.984374 312.71979 -123.40302 -444.26989 -338.57431 0 1457200 -338.57568 -338.57568 29.922827 -1.8117413 3.6764455 87.903776 -338.57568 0 1457300 -338.57578 -338.57578 -0.19115357 0.20412461 -0.74742461 -0.030160691 -338.57578 0 1457400 -338.57578 -338.57578 0.76083968 0.54249014 0.69295819 1.0470707 -338.57578 0 1457500 -338.57578 -338.57578 -1.0072988 -1.0941951 -0.62375333 -1.3039481 -338.57578 0 1457600 -338.57578 -338.57578 -0.062102785 -0.044170918 -0.19843674 0.0562993 -338.57578 0 1457700 -338.57578 -338.57578 0.054506996 0.031633212 0.014328047 0.11755973 -338.57578 0 1457800 -338.57578 -338.57578 0.022065566 -0.012947844 -0.018067673 0.097212216 -338.57578 0 1457900 -338.57578 -338.57578 -0.0014289582 -0.00028027815 -0.00056202297 -0.0034445735 -338.57578 0 1458000 -338.57578 -338.57578 -0.0011470436 -0.0041975013 -0.0021831746 0.0029395451 -338.57578 0 1458100 -338.57578 -338.57578 0.00016595001 0.00031298894 0.00031861687 -0.00013375578 -338.57578 0 1458200 -338.57578 -338.57578 -1.562687e-05 -6.1905288e-05 -6.6017636e-05 8.1042315e-05 -338.57578 0 1458300 -338.57578 -338.57578 -4.9544345e-07 -5.2756933e-07 -4.5379789e-07 -5.0496313e-07 -338.57578 0 1458360 -338.57578 -338.57578 6.6903116e-08 5.4077246e-08 5.037776e-08 9.6254341e-08 -338.57578 0 Loop time of 44.5479 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.574314674 -338.575784119 -338.575784119 Force two-norm initial, final = 0.679628 1.50379e-10 Force max component initial, final = 0.527977 1.14403e-10 Final line search alpha, max atom move = 1 1.14403e-10 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.589 | 40.589 | 40.589 | 0.0 | 91.11 Neigh | 0.99247 | 0.99247 | 0.99247 | 0.0 | 2.23 Comm | 0.79781 | 0.79781 | 0.79781 | 0.0 | 1.79 Output | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.00 Modify | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.10 Other | | 2.124 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458360 -338.649 -338.649 -90.887791 344.74587 -142.16323 -475.24602 -338.649 0 1458400 -338.65055 -338.65055 -8.7533454 23.791617 -24.362608 -25.689044 -338.65055 0 1458500 -338.65073 -338.65073 0.67207211 8.0707006 -4.9820432 -1.0724411 -338.65073 0 1458600 -338.65073 -338.65073 0.16051468 -1.7507353 -6.9087541 9.1410335 -338.65073 0 1458700 -338.65073 -338.65073 0.0010241034 0.11736102 -0.014528753 -0.099759955 -338.65073 0 1458800 -338.65073 -338.65073 -0.04024158 -0.11083471 -0.038907944 0.029017915 -338.65073 0 1458900 -338.65073 -338.65073 -0.03017801 -0.044561816 0.0091495625 -0.055121775 -338.65073 0 1459000 -338.65073 -338.65073 0.016312606 -0.01335106 0.018918796 0.043370083 -338.65073 0 1459100 -338.65073 -338.65073 0.023291663 0.025045834 0.027648111 0.017181042 -338.65073 0 1459200 -338.65073 -338.65073 -0.0031501632 -0.0027682122 -0.0013797175 -0.0053025599 -338.65073 0 1459300 -338.65073 -338.65073 -0.0058703806 -0.0060319619 -0.0013923003 -0.01018688 -338.65073 0 1459400 -338.65073 -338.65073 -0.0011085358 -0.0010919283 -0.000140819 -0.0020928602 -338.65073 0 1459500 -338.65073 -338.65073 1.8610217e-07 -2.9947694e-06 2.5218324e-06 1.0312434e-06 -338.65073 0 1459600 -338.65073 -338.65073 4.3953151e-09 1.8249403e-08 -2.3601037e-08 1.8537579e-08 -338.65073 0 1459611 -338.65073 -338.65073 6.3786973e-09 2.1787768e-09 7.2411239e-09 9.7161913e-09 -338.65073 0 Loop time of 46.3392 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.649000759 -338.650734046 -338.650734046 Force two-norm initial, final = 0.736558 1.93416e-11 Force max component initial, final = 0.564705 1.15468e-11 Final line search alpha, max atom move = 1 1.15468e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.436 | 42.436 | 42.436 | 0.0 | 91.58 Neigh | 0.91513 | 0.91513 | 0.91513 | 0.0 | 1.97 Comm | 0.95651 | 0.95651 | 0.95651 | 0.0 | 2.06 Output | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Modify | 0.019509 | 0.019509 | 0.019509 | 0.0 | 0.04 Other | | 2.011 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 1459611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459611 -338.72388 -338.72388 -90.638412 355.79594 -156.08757 -471.6236 -338.72388 0 1459700 -338.72561 -338.72561 -0.35599095 12.415765 -7.066748 -6.4169902 -338.72561 0 1459800 -338.72563 -338.72563 -0.42426021 2.6570644 -0.6604123 -3.2694328 -338.72563 0 1459900 -338.72563 -338.72563 0.35468572 -0.029069656 0.31929762 0.7738292 -338.72563 0 1460000 -338.72563 -338.72563 0.068384602 -0.023193449 0.46659311 -0.23824586 -338.72563 0 1460100 -338.72563 -338.72563 0.061137048 0.14703297 0.12173276 -0.085354586 -338.72563 0 1460191 -338.72563 -338.72563 0.026280261 0.029945526 0.054648961 -0.0057537048 -338.72563 0 Loop time of 21.6337 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.723880718 -338.725632556 -338.725632556 Force two-norm initial, final = 0.744439 8.83094e-05 Force max component initial, final = 0.560318 6.49292e-05 Final line search alpha, max atom move = 1 6.49292e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.642 | 19.642 | 19.642 | 0.0 | 90.80 Neigh | 0.54372 | 0.54372 | 0.54372 | 0.0 | 2.51 Comm | 0.36053 | 0.36053 | 0.36053 | 0.0 | 1.67 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 1.085 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460191 -338.79224 -338.79224 -82.896784 343.06572 -163.52493 -428.23115 -338.79224 0 1460200 -338.79332 -338.79332 -37.443588 -249.19844 -66.10814 202.97582 -338.79332 0 1460300 -338.79372 -338.79372 -0.67851892 7.808853 1.5035922 -11.348002 -338.79372 0 1460400 -338.79372 -338.79372 -0.4007751 1.3491953 -2.1278248 -0.42369582 -338.79372 0 1460500 -338.79372 -338.79372 -0.48194026 -1.5474473 -1.0725737 1.1742002 -338.79372 0 1460600 -338.79372 -338.79372 -0.089390877 0.019189099 -0.19368696 -0.093674769 -338.79372 0 1460700 -338.79372 -338.79372 0.064176985 0.23996562 0.076764338 -0.124199 -338.79372 0 1460800 -338.79372 -338.79372 0.0018429194 0.0013994436 0.0021969739 0.0019323406 -338.79372 0 1460833 -338.79372 -338.79372 -0.0028586171 -0.0035728975 -0.0011809872 -0.0038219665 -338.79372 0 Loop time of 24.0999 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.792239348 -338.793720615 -338.793720615 Force two-norm initial, final = 0.696508 7.35929e-06 Force max component initial, final = 0.508694 4.54075e-06 Final line search alpha, max atom move = 1 4.54075e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.724 | 21.724 | 21.724 | 0.0 | 90.14 Neigh | 0.73939 | 0.73939 | 0.73939 | 0.0 | 3.07 Comm | 0.54179 | 0.54179 | 0.54179 | 0.0 | 2.25 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 1.093 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460833 -338.84679 -338.84679 -63.862009 307.94619 -161.08998 -338.44223 -338.84679 0 1460900 -338.84772 -338.84772 0.45543045 -4.0629151 -13.579283 19.00849 -338.84772 0 1461000 -338.84774 -338.84774 -1.2297553 -4.0462574 2.6621104 -2.3051189 -338.84774 0 1461100 -338.84775 -338.84775 -0.30521642 -4.7746001 0.53382083 3.32513 -338.84775 0 1461200 -338.84775 -338.84775 1.2035185 -0.45424696 3.0536952 1.0111073 -338.84775 0 1461300 -338.84775 -338.84775 0.14417671 0.53794189 -0.59283635 0.48742459 -338.84775 0 1461400 -338.84775 -338.84775 -0.14623032 -0.039827666 -0.35158484 -0.047278464 -338.84775 0 1461473 -338.84775 -338.84775 -0.0054022536 -0.0090345818 -0.013412788 0.0062406093 -338.84775 0 Loop time of 24.1471 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.8467851 -338.847753101 -338.847753101 Force two-norm initial, final = 0.588525 2.25067e-05 Force max component initial, final = 0.401983 1.59327e-05 Final line search alpha, max atom move = 1 1.59327e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 89.91 Neigh | 0.90835 | 0.90835 | 0.90835 | 0.0 | 3.76 Comm | 0.40756 | 0.40756 | 0.40756 | 0.0 | 1.69 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.01 Other | | 1.118 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461473 -338.88039 -338.88039 -37.835656 244.70681 -152.7376 -205.47618 -338.88039 0 1461500 -338.88074 -338.88074 4.5913886 33.019776 -37.288231 18.042621 -338.88074 0 1461600 -338.88079 -338.88079 0.18375539 2.6156587 -5.1151935 3.0508009 -338.88079 0 1461700 -338.88079 -338.88079 -0.13598644 -0.57176144 0.56165862 -0.39785649 -338.88079 0 1461800 -338.88079 -338.88079 0.21168477 0.19420838 0.78462068 -0.34377475 -338.88079 0 1461900 -338.88079 -338.88079 0.1587727 0.2676376 0.055594436 0.15308606 -338.88079 0 1462000 -338.88079 -338.88079 -0.22508876 -0.20046536 -0.42074263 -0.054058294 -338.88079 0 1462100 -338.88079 -338.88079 -0.02080155 0.02991264 -0.065875031 -0.02644226 -338.88079 0 1462200 -338.88079 -338.88079 0.0083536303 0.021911316 -0.03333531 0.036484885 -338.88079 0 1462300 -338.88079 -338.88079 0.010447922 -0.0010326687 0.014308157 0.018068278 -338.88079 0 1462400 -338.88079 -338.88079 -0.010671751 -0.017874273 -0.0041067625 -0.010034217 -338.88079 0 1462500 -338.88079 -338.88079 9.783488e-05 -0.00040361608 -5.8543614e-06 0.00070297508 -338.88079 0 1462600 -338.88079 -338.88079 -8.1510804e-07 -2.9406925e-06 1.6811133e-06 -1.185745e-06 -338.88079 0 1462662 -338.88079 -338.88079 -5.0729118e-08 -7.931055e-08 -2.7008847e-08 -4.5867957e-08 -338.88079 0 Loop time of 44.1182 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.880390444 -338.880792692 -338.880792692 Force two-norm initial, final = 0.427266 1.33646e-10 Force max component initial, final = 0.290618 9.41613e-11 Final line search alpha, max atom move = 1 9.41613e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.804 | 40.804 | 40.804 | 0.0 | 92.49 Neigh | 0.68962 | 0.68962 | 0.68962 | 0.0 | 1.56 Comm | 0.81067 | 0.81067 | 0.81067 | 0.0 | 1.84 Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.00 Modify | 0.0030251 | 0.0030251 | 0.0030251 | 0.0 | 0.01 Other | | 1.81 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1462662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462662 -338.8874 -338.8874 -8.8849535 157.68182 -138.65487 -45.681815 -338.8874 0 1462700 -338.88746 -338.88746 -0.65850244 -0.99689329 0.99147048 -1.9700845 -338.88746 0 1462800 -338.88746 -338.88746 -0.29192434 0.37274982 1.274824 -2.5233468 -338.88746 0 1462900 -338.88746 -338.88746 0.54801734 2.1376781 -0.36439395 -0.12923209 -338.88746 0 1463000 -338.88746 -338.88746 -0.066207463 0.14210088 -1.1295756 0.7888523 -338.88746 0 1463100 -338.88746 -338.88746 -0.073746392 -0.08578824 0.11250449 -0.24795543 -338.88746 0 1463200 -338.88746 -338.88746 -0.0086842243 0.014975735 -0.089649426 0.048621018 -338.88746 0 1463300 -338.88746 -338.88746 -0.015886694 -0.037977877 -0.018984926 0.0093027218 -338.88746 0 1463400 -338.88746 -338.88746 0.00059806021 0.00077018723 0.000445514 0.0005784794 -338.88746 0 1463500 -338.88746 -338.88746 4.1558146e-06 -1.1679191e-05 -1.444837e-05 3.8595005e-05 -338.88746 0 1463600 -338.88746 -338.88746 3.9317908e-09 5.4639492e-09 6.4308954e-09 -9.9472233e-11 -338.88746 0 1463611 -338.88746 -338.88746 -2.2324646e-08 -1.5238295e-08 -2.1626851e-08 -3.0108793e-08 -338.88746 0 Loop time of 34.641 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.887399669 -338.887461149 -338.887461149 Force two-norm initial, final = 0.256268 6.22483e-11 Force max component initial, final = 0.187255 3.57563e-11 Final line search alpha, max atom move = 1 3.57563e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.15 | 32.15 | 32.15 | 0.0 | 92.81 Neigh | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.55 Comm | 0.58825 | 0.58825 | 0.58825 | 0.0 | 1.70 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.01 Other | | 1.71 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1463611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463611 -338.86475 -338.86475 28.994309 58.246507 -113.4507 142.18712 -338.86475 0 1463700 -338.86493 -338.86493 4.4862194 -0.6668278 4.0573887 10.068097 -338.86493 0 1463800 -338.86493 -338.86493 -0.097582573 0.22790606 -1.0426194 0.52196561 -338.86493 0 1463900 -338.86493 -338.86493 -0.24220186 -0.10849568 -0.62227734 0.0041674414 -338.86493 0 1464000 -338.86493 -338.86493 0.016757672 0.0069005793 0.027945031 0.015427407 -338.86493 0 1464062 -338.86493 -338.86493 0.024610045 0.033443139 0.058621855 -0.018234857 -338.86493 0 Loop time of 16.7686 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 = -338.864750449 -338.864931386 -338.864931386 Force two-norm initial, final = 0.23307 8.56311e-05 Force max component initial, final = 0.168852 6.96251e-05 Final line search alpha, max atom move = 1 6.96251e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.296 | 15.296 | 15.296 | 0.0 | 91.22 Neigh | 0.31421 | 0.31421 | 0.31421 | 0.0 | 1.87 Comm | 0.40922 | 0.40922 | 0.40922 | 0.0 | 2.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.7474 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464062 -338.81297 -338.81297 61.151699 -52.861931 -87.48852 323.80555 -338.81297 0 1464100 -338.81374 -338.81374 0.93136319 3.1588699 0.43429999 -0.79908028 -338.81374 0 1464200 -338.81379 -338.81379 1.0245487 1.4353568 0.20503036 1.4332589 -338.81379 0 1464300 -338.81379 -338.81379 0.56545942 2.1030174 0.16844178 -0.5750809 -338.81379 0 1464400 -338.81379 -338.81379 0.13947162 -0.099108802 0.59042301 -0.072899356 -338.81379 0 1464500 -338.81379 -338.81379 0.18381014 0.15402331 0.10997934 0.28742775 -338.81379 0 1464600 -338.81379 -338.81379 0.16020589 0.14253799 0.20614973 0.13192996 -338.81379 0 1464700 -338.81379 -338.81379 0.11045714 0.16400805 0.053978045 0.11338531 -338.81379 0 1464800 -338.81379 -338.81379 -0.020185127 -0.1754581 0.11962478 -0.0047220598 -338.81379 0 1464900 -338.81379 -338.81379 -0.020940028 -0.029632108 -0.0094711309 -0.023716844 -338.81379 0 1465000 -338.81379 -338.81379 -0.0020485494 -0.0021028817 -0.003557311 -0.00048545563 -338.81379 0 1465100 -338.81379 -338.81379 -5.662402e-06 0.00030825379 -0.00050095021 0.00017570922 -338.81379 0 1465108 -338.81379 -338.81379 -0.0021296816 -0.0034424946 -0.0020250188 -0.00092153135 -338.81379 0 Loop time of 38.3872 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812973584 -338.813790999 -338.813790999 Force two-norm initial, final = 0.41993 4.93619e-06 Force max component initial, final = 0.384545 4.08888e-06 Final line search alpha, max atom move = 1 4.08888e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.343 | 35.343 | 35.343 | 0.0 | 92.07 Neigh | 0.51222 | 0.51222 | 0.51222 | 0.0 | 1.33 Comm | 0.70412 | 0.70412 | 0.70412 | 0.0 | 1.83 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.00 Modify | 0.023062 | 0.023062 | 0.023062 | 0.0 | 0.06 Other | | 1.805 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465108 -338.73596 -338.73596 96.56364 -147.31596 -57.391127 494.39801 -338.73596 0 1465200 -338.73776 -338.73776 -8.2586031 -12.362119 -8.3291344 -4.0845561 -338.73776 0 1465300 -338.73776 -338.73776 -0.21710873 -1.2761145 2.4637378 -1.8389495 -338.73776 0 1465400 -338.73777 -338.73777 -0.82206749 -0.88158887 -0.26901157 -1.315602 -338.73777 0 1465500 -338.73777 -338.73777 1.1686572 2.8470556 1.3153554 -0.65643939 -338.73777 0 1465600 -338.73777 -338.73777 -0.96266439 -1.017833 -1.1640614 -0.70609881 -338.73777 0 1465700 -338.73777 -338.73777 -0.093738899 0.30689247 0.1920951 -0.78020426 -338.73777 0 1465800 -338.73777 -338.73777 -0.14771491 0.068190164 -0.067157062 -0.44417782 -338.73777 0 1465866 -338.73777 -338.73777 0.040742948 0.055900585 0.0033064432 0.063021816 -338.73777 0 Loop time of 28.293 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.735956215 -338.737770607 -338.737770607 Force two-norm initial, final = 0.640863 0.000118708 Force max component initial, final = 0.587189 7.4838e-05 Final line search alpha, max atom move = 1 7.4838e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.921 | 25.921 | 25.921 | 0.0 | 91.62 Neigh | 0.71778 | 0.71778 | 0.71778 | 0.0 | 2.54 Comm | 0.43949 | 0.43949 | 0.43949 | 0.0 | 1.55 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.042809 | 0.042809 | 0.042809 | 0.0 | 0.15 Other | | 1.171 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465866 -338.64016 -338.64016 121.05497 -229.80718 -32.867352 625.83945 -338.64016 0 1465900 -338.64279 -338.64279 7.5223478 4.9800824 4.2174472 13.369514 -338.64279 0 1466000 -338.64297 -338.64297 0.026320801 -4.1687723 -3.0214201 7.2691549 -338.64297 0 1466100 -338.64297 -338.64297 -1.142111 -4.2441441 1.5974123 -0.77960109 -338.64297 0 1466200 -338.64298 -338.64298 0.69392753 0.44527906 1.3804752 0.25602834 -338.64298 0 1466300 -338.64298 -338.64298 0.13238662 0.31253565 0.32681268 -0.24218847 -338.64298 0 1466400 -338.64298 -338.64298 -0.030618624 0.01784514 -7.5164523e-05 -0.10962585 -338.64298 0 1466500 -338.64298 -338.64298 -0.049978932 -0.031627145 -0.056555204 -0.061754446 -338.64298 0 1466600 -338.64298 -338.64298 0.012687825 -0.081911861 0.026676994 0.093298344 -338.64298 0 1466700 -338.64298 -338.64298 0.00063626739 0.0002268903 0.0014103179 0.00027159398 -338.64298 0 1466751 -338.64298 -338.64298 -5.1797064e-06 -5.213286e-06 -4.994708e-06 -5.3311252e-06 -338.64298 0 Loop time of 33.0005 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.640155728 -338.642976437 -338.642976437 Force two-norm initial, final = 0.822835 1.66389e-08 Force max component initial, final = 0.743405 6.33137e-09 Final line search alpha, max atom move = 1 6.33137e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.166 | 30.166 | 30.166 | 0.0 | 91.41 Neigh | 0.63732 | 0.63732 | 0.63732 | 0.0 | 1.93 Comm | 0.6014 | 0.6014 | 0.6014 | 0.0 | 1.82 Output | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 1.593 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466751 -338.5331 -338.5331 138.2809 -288.97068 -9.8453339 713.65871 -338.5331 0 1466800 -338.53651 -338.53651 -3.4022344 -54.354379 -3.5621923 47.709868 -338.53651 0 1466900 -338.53665 -338.53665 -2.1158208 -1.3353744 -4.1080428 -0.90404523 -338.53665 0 1467000 -338.53665 -338.53665 -1.0535017 -0.99966002 0.10472089 -2.2655659 -338.53665 0 1467100 -338.53665 -338.53665 -0.83089347 -0.46765825 -0.19162127 -1.8334009 -338.53665 0 1467200 -338.53665 -338.53665 0.061225416 0.087255391 0.007667243 0.088753615 -338.53665 0 1467300 -338.53665 -338.53665 -0.0024677268 -0.010916601 0.0074017155 -0.0038882949 -338.53665 0 1467400 -338.53665 -338.53665 -0.0015368678 -0.0041069748 -0.0050178701 0.0045142415 -338.53665 0 1467500 -338.53665 -338.53665 -0.0050256437 -0.0050047152 -0.0054131077 -0.0046591082 -338.53665 0 1467600 -338.53665 -338.53665 4.2464208e-08 5.2721413e-08 1.5757633e-07 -8.2905121e-08 -338.53665 0 1467700 -338.53665 -338.53665 -9.6258194e-08 -1.6513099e-08 -1.2158689e-07 -1.5067459e-07 -338.53665 0 1467760 -338.53665 -338.53665 -5.0472682e-09 -5.4600434e-09 -5.7104955e-09 -3.9712656e-09 -338.53665 0 Loop time of 37.6375 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.533100645 -338.536651729 -338.536651729 Force two-norm initial, final = 0.947943 1.85111e-11 Force max component initial, final = 0.847874 6.78535e-12 Final line search alpha, max atom move = 1 6.78535e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.245 | 34.245 | 34.245 | 0.0 | 90.99 Neigh | 0.95807 | 0.95807 | 0.95807 | 0.0 | 2.55 Comm | 0.73512 | 0.73512 | 0.73512 | 0.0 | 1.95 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.06 Other | | 1.676 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 1467760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467760 -338.42225 -338.42225 144.75343 -324.67098 5.7869713 753.14429 -338.42225 0 1467800 -338.42594 -338.42594 28.996655 -2.2699821 49.315709 39.944239 -338.42594 0 1467900 -338.42608 -338.42608 11.811371 14.257186 10.379684 10.797242 -338.42608 0 1468000 -338.42609 -338.42609 -0.633947 -0.87022872 -0.85312467 -0.17848763 -338.42609 0 1468100 -338.42609 -338.42609 0.47365647 0.074981869 0.77765007 0.56833747 -338.42609 0 1468200 -338.42609 -338.42609 0.0095869435 0.024843908 0.03350127 -0.029584348 -338.42609 0 1468300 -338.42609 -338.42609 0.016564181 0.024876945 0.04427241 -0.019456812 -338.42609 0 1468400 -338.42609 -338.42609 0.025038044 0.021055727 -0.0019928604 0.056051264 -338.42609 0 1468500 -338.42609 -338.42609 0.016172397 0.016183653 0.015727604 0.016605935 -338.42609 0 1468600 -338.42609 -338.42609 0.00013837962 1.7218349e-05 6.6636107e-05 0.00033128441 -338.42609 0 1468700 -338.42609 -338.42609 5.3451952e-05 0.00010805045 0.00015277904 -0.00010047363 -338.42609 0 1468759 -338.42609 -338.42609 -4.1019594e-06 2.0136495e-06 2.2965712e-06 -1.6616099e-05 -338.42609 0 Loop time of 37.5096 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.422246679 -338.426086582 -338.426086582 Force two-norm initial, final = 1.00861 2.60311e-08 Force max component initial, final = 0.894972 1.97413e-08 Final line search alpha, max atom move = 1 1.97413e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.901 | 33.901 | 33.901 | 0.0 | 90.38 Neigh | 1.1279 | 1.1279 | 1.1279 | 0.0 | 3.01 Comm | 0.80642 | 0.80642 | 0.80642 | 0.0 | 2.15 Output | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.00 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 1.671 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1468759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468759 -338.31414 -338.31414 141.17751 -335.57825 14.7581 744.35267 -338.31414 0 1468800 -338.31762 -338.31762 8.4766533 10.120017 7.2180945 8.0918481 -338.31762 0 1468900 -338.31781 -338.31781 -0.37445665 -0.4030989 -0.85641193 0.13614087 -338.31781 0 1469000 -338.31781 -338.31781 -0.45376859 0.31716347 -0.72806263 -0.95040662 -338.31781 0 1469100 -338.31781 -338.31781 -0.11725437 -0.16068251 -0.20097893 0.0098983105 -338.31781 0 1469200 -338.31781 -338.31781 0.16528181 0.29567672 0.30146088 -0.10129216 -338.31781 0 1469300 -338.31781 -338.31781 -0.013460247 -0.017259844 -0.029568282 0.0064473848 -338.31781 0 1469400 -338.31781 -338.31781 -2.4209758e-05 0.00030335707 0.0016725916 -0.0020485779 -338.31781 0 1469500 -338.31781 -338.31781 4.1585109e-06 -3.5494984e-06 1.1464416e-05 4.5606154e-06 -338.31781 0 1469600 -338.31781 -338.31781 2.2183503e-08 3.0677969e-08 6.5717535e-08 -2.9844996e-08 -338.31781 0 1469700 -338.31781 -338.31781 3.1852361e-10 4.7762245e-10 1.34231e-08 -1.2945152e-08 -338.31781 0 1469721 -338.31781 -338.31781 8.3462951e-09 3.6194677e-09 -5.12069e-09 2.6540108e-08 -338.31781 0 Loop time of 35.6389 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.314141096 -338.317811832 -338.317811832 Force two-norm initial, final = 1.00359 3.41463e-11 Force max component initial, final = 0.884725 3.15395e-11 Final line search alpha, max atom move = 1 3.15395e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.521 | 32.521 | 32.521 | 0.0 | 91.25 Neigh | 0.76949 | 0.76949 | 0.76949 | 0.0 | 2.16 Comm | 0.58855 | 0.58855 | 0.58855 | 0.0 | 1.65 Output | 0.020977 | 0.020977 | 0.020977 | 0.0 | 0.06 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.06 Other | | 1.716 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469721 -338.37354 -338.37354 -70.687202 12.302284 148.73446 -373.09835 -338.37354 0 1469800 -338.37448 -338.37448 -3.0015972 -1.6550182 -3.2814766 -4.0682969 -338.37448 0 1469900 -338.3745 -338.3745 0.47145595 -0.73449473 3.7851697 -1.6363071 -338.3745 0 1470000 -338.3745 -338.3745 -0.48966827 -1.1397474 -1.8558554 1.5265979 -338.3745 0 1470100 -338.3745 -338.3745 -0.5487933 0.0084457282 -1.3663525 -0.28847313 -338.3745 0 1470200 -338.3745 -338.3745 -0.05988046 -0.08088978 -0.077308284 -0.021443318 -338.3745 0 1470300 -338.3745 -338.3745 -0.02023659 -0.081319784 -0.070343979 0.090953992 -338.3745 0 1470400 -338.3745 -338.3745 0.0095032332 0.015279728 0.016255822 -0.0030258502 -338.3745 0 1470500 -338.3745 -338.3745 2.0237337e-06 0.00017063621 -0.00021659589 5.203088e-05 -338.3745 0 1470600 -338.3745 -338.3745 -5.0949078e-09 5.6681483e-08 -5.0850163e-08 -2.1116044e-08 -338.3745 0 1470688 -338.3745 -338.3745 2.2862769e-09 1.4992202e-09 2.8647645e-09 2.4948458e-09 -338.3745 0 Loop time of 35.8678 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.373535617 -338.374495951 -338.374495951 Force two-norm initial, final = 0.494301 7.65245e-12 Force max component initial, final = 0.443559 3.405e-12 Final line search alpha, max atom move = 1 3.405e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.694 | 32.694 | 32.694 | 0.0 | 91.15 Neigh | 0.77461 | 0.77461 | 0.77461 | 0.0 | 2.16 Comm | 0.70371 | 0.70371 | 0.70371 | 0.0 | 1.96 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.06 Other | | 1.672 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1470688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470688 -338.27487 -338.27487 128.24031 -326.2718 41.872221 669.12052 -338.27487 0 1470700 -338.2772 -338.2772 64.503544 216.71641 -141.03621 117.83043 -338.2772 0 1470800 -338.2778 -338.2778 0.17817884 2.5192823 -5.7439574 3.7592116 -338.2778 0 1470900 -338.27781 -338.27781 0.47070144 -0.37574323 0.079493068 1.7083545 -338.27781 0 1471000 -338.27781 -338.27781 0.0046082163 0.34985449 -0.35392451 0.017894664 -338.27781 0 1471100 -338.27781 -338.27781 -0.15058338 -0.17920826 -0.10024618 -0.1722957 -338.27781 0 1471200 -338.27781 -338.27781 -0.13404765 -0.058321903 -0.15157936 -0.19224167 -338.27781 0 1471300 -338.27781 -338.27781 0.0076254566 0.012114643 0.0032968689 0.007464858 -338.27781 0 1471372 -338.27781 -338.27781 -3.7195566e-05 -0.00010014688 6.6666742e-05 -7.8106562e-05 -338.27781 0 Loop time of 25.5898 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.274874627 -338.277807704 -338.277807704 Force two-norm initial, final = 0.915042 3.81338e-07 Force max component initial, final = 0.795391 1.19104e-07 Final line search alpha, max atom move = 1 1.19104e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.165 | 23.165 | 23.165 | 0.0 | 90.53 Neigh | 0.73228 | 0.73228 | 0.73228 | 0.0 | 2.86 Comm | 0.60841 | 0.60841 | 0.60841 | 0.0 | 2.38 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 1.082 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471372 -338.18984 -338.18984 113.28248 -295.82939 40.120292 595.55653 -338.18984 0 1471400 -338.19192 -338.19192 18.380156 -42.292343 80.321293 17.11152 -338.19192 0 1471500 -338.19213 -338.19213 1.7143674 3.2793276 1.3687912 0.49498326 -338.19213 0 1471600 -338.19213 -338.19213 0.5153304 0.61677024 0.10180176 0.82741922 -338.19213 0 1471700 -338.19214 -338.19214 0.018152416 0.26788334 -0.07039576 -0.14303033 -338.19214 0 1471800 -338.19214 -338.19214 0.034055021 0.078598332 0.0041652623 0.019401469 -338.19214 0 1471900 -338.19214 -338.19214 0.067803655 0.20835335 -0.063776286 0.058833904 -338.19214 0 1472000 -338.19214 -338.19214 0.0079112735 0.01838984 -0.017518672 0.022862652 -338.19214 0 1472056 -338.19214 -338.19214 0.012003709 0.051584072 -0.0049589927 -0.010613952 -338.19214 0 Loop time of 25.6046 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.189841603 -338.192135275 -338.192135275 Force two-norm initial, final = 0.817326 7.65493e-05 Force max component initial, final = 0.708101 6.13572e-05 Final line search alpha, max atom move = 1 6.13572e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.226 | 23.226 | 23.226 | 0.0 | 90.71 Neigh | 0.81663 | 0.81663 | 0.81663 | 0.0 | 3.19 Comm | 0.55123 | 0.55123 | 0.55123 | 0.0 | 2.15 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.01 Other | | 1.009 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1472056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472056 -338.11939 -338.11939 94.461722 -249.57154 34.136095 498.82062 -338.11939 0 1472100 -338.12089 -338.12089 -10.898191 -0.67599332 -19.077415 -12.941165 -338.12089 0 1472200 -338.12097 -338.12097 -3.6722686 -3.125966 -3.6804433 -4.2103966 -338.12097 0 1472300 -338.12098 -338.12098 -0.30661862 0.042760479 -1.3703572 0.40774088 -338.12098 0 1472400 -338.12098 -338.12098 -0.52053841 -0.33797694 -1.2646126 0.040974304 -338.12098 0 1472500 -338.12098 -338.12098 -0.051211714 0.29085954 -0.061493105 -0.38300157 -338.12098 0 1472600 -338.12098 -338.12098 0.15023705 0.10335027 0.1657836 0.18157727 -338.12098 0 1472700 -338.12098 -338.12098 -0.0035509144 0.010840369 0.027667836 -0.049160949 -338.12098 0 1472800 -338.12098 -338.12098 0.024534189 0.020326979 0.038704305 0.014571281 -338.12098 0 1472900 -338.12098 -338.12098 7.5527104e-05 0.00081900615 -0.0010566985 0.00046427363 -338.12098 0 1473000 -338.12098 -338.12098 1.1685173e-06 -3.2573536e-06 7.219406e-06 -4.5650058e-07 -338.12098 0 1473076 -338.12098 -338.12098 2.1341393e-07 4.6104383e-08 1.9000185e-07 4.0413557e-07 -338.12098 0 Loop time of 37.777 on 1 procs for 1020 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 = -338.119393035 -338.120975914 -338.120975914 Force two-norm initial, final = 0.685281 5.59802e-10 Force max component initial, final = 0.593195 4.80547e-10 Final line search alpha, max atom move = 1 4.80547e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.001 | 35.001 | 35.001 | 0.0 | 92.65 Neigh | 0.63943 | 0.63943 | 0.63943 | 0.0 | 1.69 Comm | 0.54533 | 0.54533 | 0.54533 | 0.0 | 1.44 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.06 Other | | 1.568 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473076 -338.06591 -338.06591 70.683939 -191.8899 26.695834 377.24588 -338.06591 0 1473100 -338.06672 -338.06672 10.978946 12.719275 13.489681 6.7278812 -338.06672 0 1473200 -338.06682 -338.06682 -0.33535788 -0.38240015 -1.0752273 0.45155378 -338.06682 0 1473300 -338.06682 -338.06682 -0.40707027 -0.17500363 -1.3276034 0.28139621 -338.06682 0 1473400 -338.06682 -338.06682 0.20467248 0.33769596 -0.51226592 0.78858739 -338.06682 0 1473500 -338.06682 -338.06682 -0.062752538 -0.055773415 -0.032985154 -0.099499045 -338.06682 0 1473560 -338.06682 -338.06682 -0.029953086 -0.019607004 -0.0094144984 -0.060837754 -338.06682 0 Loop time of 18.1753 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 = -338.065910924 -338.066823624 -338.066823624 Force two-norm initial, final = 0.520198 8.14409e-05 Force max component initial, final = 0.44869 7.23541e-05 Final line search alpha, max atom move = 1 7.23541e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.449 | 16.449 | 16.449 | 0.0 | 90.50 Neigh | 0.52032 | 0.52032 | 0.52032 | 0.0 | 2.86 Comm | 0.51712 | 0.51712 | 0.51712 | 0.0 | 2.85 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.6878 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1473560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473560 -338.03095 -338.03095 46.743289 -126.70824 18.046787 248.89132 -338.03095 0 1473600 -338.03133 -338.03133 -1.6322075 -1.8238773 0.49933881 -3.5720841 -338.03133 0 1473700 -338.03135 -338.03135 -0.89719596 0.049788066 -0.65108222 -2.0902937 -338.03135 0 1473800 -338.03135 -338.03135 -1.2166386 -1.2896222 0.14085464 -2.5011483 -338.03135 0 1473900 -338.03135 -338.03135 0.076525462 -0.6760271 1.9748244 -1.069221 -338.03135 0 1474000 -338.03135 -338.03135 -0.0017732774 0.26126828 -0.23710034 -0.029487768 -338.03135 0 1474100 -338.03135 -338.03135 -0.027245285 0.11912069 -0.10674365 -0.094112892 -338.03135 0 1474200 -338.03135 -338.03135 -0.047855083 0.018314843 -0.069507424 -0.092372666 -338.03135 0 1474300 -338.03135 -338.03135 -0.0056321501 0.0095470079 -0.0021963086 -0.02424715 -338.03135 0 1474400 -338.03135 -338.03135 -0.0019151435 -0.0013697775 -0.0013068863 -0.0030687666 -338.03135 0 1474425 -338.03135 -338.03135 -0.0018434101 -0.00035106169 -0.0012012146 -0.0039779542 -338.03135 0 Loop time of 32.3814 on 1 procs for 865 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 = -338.030954914 -338.031352287 -338.031352287 Force two-norm initial, final = 0.343253 5.78047e-06 Force max component initial, final = 0.296064 4.73167e-06 Final line search alpha, max atom move = 1 4.73167e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.153 | 30.153 | 30.153 | 0.0 | 93.12 Neigh | 0.32331 | 0.32331 | 0.32331 | 0.0 | 1.00 Comm | 0.5164 | 0.5164 | 0.5164 | 0.0 | 1.59 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.01 Other | | 1.386 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 26 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 : 1474425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474425 -338.0155 -338.0155 19.444487 -58.12833 7.7537405 108.70805 -338.0155 0 1474500 -338.01559 -338.01559 -0.63909845 -0.24910628 -0.71785618 -0.9503329 -338.01559 0 1474600 -338.01559 -338.01559 0.075955837 -0.036889304 -0.57276195 0.83751876 -338.01559 0 1474700 -338.01559 -338.01559 0.3372938 0.31673768 -0.033885496 0.72902923 -338.01559 0 1474800 -338.01559 -338.01559 -0.11918748 -0.27364251 -0.065156542 -0.018763385 -338.01559 0 1474900 -338.01559 -338.01559 -0.10402551 -0.21159831 0.046716635 -0.14719484 -338.01559 0 1475000 -338.01559 -338.01559 -0.05535398 -0.076242982 -0.093391939 0.0035729824 -338.01559 0 1475100 -338.01559 -338.01559 -0.023091613 -0.0048712088 -0.032796579 -0.031607052 -338.01559 0 1475200 -338.01559 -338.01559 -0.010473892 0.04165229 -0.016142981 -0.056930985 -338.01559 0 1475300 -338.01559 -338.01559 -0.021385444 -0.035573123 -0.015540757 -0.013042452 -338.01559 0 1475400 -338.01559 -338.01559 0.0042498851 0.0011234729 -0.0028959216 0.014522104 -338.01559 0 1475500 -338.01559 -338.01559 0.0022666423 -0.00078275399 -0.0061511124 0.013733793 -338.01559 0 1475600 -338.01559 -338.01559 0.0029529409 0.0062899002 0.0028442832 -0.00027536086 -338.01559 0 1475700 -338.01559 -338.01559 0.0002430102 0.00084900633 0.00082001521 -0.00093999092 -338.01559 0 1475800 -338.01559 -338.01559 1.2980289e-05 -3.2630044e-05 4.4405159e-05 2.7165751e-05 -338.01559 0 1475900 -338.01559 -338.01559 -2.775591e-08 6.8957402e-10 -6.1198416e-08 -2.275889e-08 -338.01559 0 Loop time of 56.945 on 1 procs for 1475 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 = -338.015504552 -338.015589803 -338.015589803 Force two-norm initial, final = 0.151966 4.42242e-10 Force max component initial, final = 0.129322 8.9524e-11 Final line search alpha, max atom move = 1 8.9524e-11 Iterations, force evaluations = 1475 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.197 | 53.197 | 53.197 | 0.0 | 93.42 Neigh | 0.1913 | 0.1913 | 0.1913 | 0.0 | 0.34 Comm | 0.96398 | 0.96398 | 0.96398 | 0.0 | 1.69 Output | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.04 Modify | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.01 Other | | 2.568 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475900 -338.01993 -338.01993 -6.3252017 13.975741 -2.254808 -30.696538 -338.01993 0 1476000 -338.01995 -338.01995 0.21854087 -0.51459633 0.18087337 0.98934556 -338.01995 0 1476100 -338.01995 -338.01995 0.13684115 1.459681 -0.28763138 -0.76152614 -338.01995 0 1476200 -338.01995 -338.01995 -0.068211338 0.57387532 -0.055955563 -0.72255377 -338.01995 0 1476300 -338.01995 -338.01995 -0.061366456 -0.048450269 -0.043694971 -0.091954129 -338.01995 0 1476400 -338.01995 -338.01995 -0.021632417 -0.080167506 -0.028705865 0.043976119 -338.01995 0 1476439 -338.01995 -338.01995 0.048689534 0.073410248 0.007833499 0.064824854 -338.01995 0 Loop time of 20.8883 on 1 procs for 539 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 = -338.019930482 -338.019945832 -338.019945832 Force two-norm initial, final = 0.0434483 0.000128497 Force max component initial, final = 0.0365187 8.7332e-05 Final line search alpha, max atom move = 1 8.7332e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 93.65 Neigh | 0.04981 | 0.04981 | 0.04981 | 0.0 | 0.24 Comm | 0.29782 | 0.29782 | 0.29782 | 0.0 | 1.43 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.01 Other | | 0.977 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1476439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476439 -338.04413 -338.04413 -32.504677 84.294147 -13.197044 -168.61113 -338.04413 0 1476500 -338.04431 -338.04431 -1.8101732 7.8017538 -2.3009721 -10.931301 -338.04431 0 1476600 -338.04432 -338.04432 -0.10317334 -0.18563952 -0.89253539 0.76865489 -338.04432 0 1476700 -338.04432 -338.04432 0.097300882 0.49582162 -1.6094738 1.4055548 -338.04432 0 1476800 -338.04432 -338.04432 0.1810107 0.16139523 0.13924158 0.24239528 -338.04432 0 1476900 -338.04432 -338.04432 0.018375018 0.019162406 -0.0040293093 0.039991956 -338.04432 0 1477000 -338.04432 -338.04432 0.014409185 0.012006395 0.0019925531 0.029228607 -338.04432 0 1477100 -338.04432 -338.04432 0.015267315 0.017155909 0.022619288 0.0060267472 -338.04432 0 1477200 -338.04432 -338.04432 0.0010477004 0.00088449535 0.0011784948 0.0010801109 -338.04432 0 1477293 -338.04432 -338.04432 4.6464358e-05 -0.0003669035 7.7157574e-05 0.000429139 -338.04432 0 Loop time of 33.488 on 1 procs for 854 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 = -338.044133236 -338.044324757 -338.044324757 Force two-norm initial, final = 0.231993 6.85798e-07 Force max component initial, final = 0.200589 5.10543e-07 Final line search alpha, max atom move = 1 5.10543e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.974 | 30.974 | 30.974 | 0.0 | 92.49 Neigh | 0.44237 | 0.44237 | 0.44237 | 0.0 | 1.32 Comm | 0.52121 | 0.52121 | 0.52121 | 0.0 | 1.56 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.00 Modify | 0.002295 | 0.002295 | 0.002295 | 0.0 | 0.01 Other | | 1.548 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477293 -338.08746 -338.08746 -58.131349 149.75295 -22.89373 -301.25327 -338.08746 0 1477300 -338.08785 -338.08785 10.127434 -8.4247082 25.519833 13.287179 -338.08785 0 1477400 -338.08805 -338.08805 -1.3406245 -5.6252932 2.025473 -0.42205336 -338.08805 0 1477500 -338.08805 -338.08805 1.0554859 1.1892513 0.97963319 0.99757333 -338.08805 0 1477600 -338.08805 -338.08805 0.085682929 0.089874073 -0.15391399 0.3210887 -338.08805 0 1477700 -338.08805 -338.08805 0.0029492823 -0.026744558 0.04704548 -0.011453075 -338.08805 0 1477800 -338.08805 -338.08805 0.0023441593 -0.00029105094 -0.0051756963 0.012499225 -338.08805 0 1477900 -338.08805 -338.08805 -0.0015146242 0.0045182771 -0.00040168044 -0.0086604692 -338.08805 0 1478000 -338.08805 -338.08805 -0.0006279473 -0.00063342889 -0.00062491106 -0.00062550196 -338.08805 0 1478100 -338.08805 -338.08805 -8.7720612e-07 -8.138471e-07 -8.6158782e-07 -9.5618344e-07 -338.08805 0 1478173 -338.08805 -338.08805 -4.1815422e-09 3.1778738e-08 -8.5490593e-09 -3.5774305e-08 -338.08805 0 Loop time of 32.8396 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.087457364 -338.088048498 -338.088048498 Force two-norm initial, final = 0.41346 6.48934e-11 Force max component initial, final = 0.358366 4.2559e-11 Final line search alpha, max atom move = 1 4.2559e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.109 | 30.109 | 30.109 | 0.0 | 91.69 Neigh | 0.64629 | 0.64629 | 0.64629 | 0.0 | 1.97 Comm | 0.62479 | 0.62479 | 0.62479 | 0.0 | 1.90 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.07 Other | | 1.436 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1478173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478173 -338.14867 -338.14867 -78.331664 211.39715 -29.223297 -417.16884 -338.14867 0 1478200 -338.14969 -338.14969 -25.565461 -56.045017 1.3359412 -21.987308 -338.14969 0 1478300 -338.14982 -338.14982 -0.21258508 -7.1635852 -4.5543046 11.080135 -338.14982 0 1478400 -338.14983 -338.14983 0.16158111 0.85932894 0.48514591 -0.85973153 -338.14983 0 1478500 -338.14983 -338.14983 0.18481197 0.43849261 0.1993195 -0.083376188 -338.14983 0 1478600 -338.14983 -338.14983 -0.031301284 0.31571023 -0.50669025 0.097076173 -338.14983 0 1478700 -338.14983 -338.14983 -0.13247413 0.063598309 -0.075218966 -0.38580173 -338.14983 0 1478800 -338.14983 -338.14983 0.0055335791 -0.0032210304 0.011694678 0.0081270894 -338.14983 0 1478900 -338.14983 -338.14983 -0.00023407987 -0.00024006135 -0.00045886151 -3.3167418e-06 -338.14983 0 1479000 -338.14983 -338.14983 6.6812256e-07 1.1530452e-06 2.2742216e-07 6.2390033e-07 -338.14983 0 1479017 -338.14983 -338.14983 5.4252174e-09 -4.1426426e-08 3.9231063e-08 1.8471015e-08 -338.14983 0 Loop time of 31.3032 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.148667957 -338.149825416 -338.149825416 Force two-norm initial, final = 0.574662 9.68237e-11 Force max component initial, final = 0.496207 4.92608e-11 Final line search alpha, max atom move = 1 4.92608e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.809 | 28.809 | 28.809 | 0.0 | 92.03 Neigh | 0.49726 | 0.49726 | 0.49726 | 0.0 | 1.59 Comm | 0.56872 | 0.56872 | 0.56872 | 0.0 | 1.82 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.018604 | 0.018604 | 0.018604 | 0.0 | 0.06 Other | | 1.409 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1479017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479017 -338.22582 -338.22582 -99.731071 260.01295 -35.241029 -523.96514 -338.22582 0 1479100 -338.22762 -338.22762 -1.9861644 0.40682499 5.2192924 -11.584611 -338.22762 0 1479200 -338.22765 -338.22765 1.0222996 2.0960643 -0.62440841 1.5952429 -338.22765 0 1479300 -338.22765 -338.22765 0.27367166 -0.56296355 2.1458192 -0.76184066 -338.22765 0 1479400 -338.22765 -338.22765 0.052009915 0.004050444 0.0066981896 0.14528111 -338.22765 0 1479500 -338.22765 -338.22765 -0.083568807 -0.054341103 -0.063860134 -0.13250518 -338.22765 0 1479600 -338.22765 -338.22765 0.00910991 -0.015609633 0.0059055052 0.037033858 -338.22765 0 1479700 -338.22765 -338.22765 -0.0034269266 -0.0030644828 -0.00017351103 -0.0070427859 -338.22765 0 1479800 -338.22765 -338.22765 6.2394091e-08 -1.4449248e-05 -1.9113009e-05 3.3749439e-05 -338.22765 0 1479900 -338.22765 -338.22765 -2.117329e-08 -5.4864496e-08 -4.9307795e-08 4.0652421e-08 -338.22765 0 1480000 -338.22765 -338.22765 3.9356686e-09 3.0587571e-09 1.8671567e-09 6.8810919e-09 -338.22765 0 1480001 -338.22765 -338.22765 -9.7408051e-10 -2.925809e-09 -9.7072893e-10 9.7429638e-10 -338.22765 0 Loop time of 36.9865 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.225817724 -338.227652409 -338.227652409 Force two-norm initial, final = 0.718501 5.05834e-12 Force max component initial, final = 0.623152 3.47837e-12 Final line search alpha, max atom move = 1 3.47837e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.668 | 33.668 | 33.668 | 0.0 | 91.03 Neigh | 0.92445 | 0.92445 | 0.92445 | 0.0 | 2.50 Comm | 0.72488 | 0.72488 | 0.72488 | 0.0 | 1.96 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.06 Other | | 1.646 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1480001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480001 -338.31613 -338.31613 -113.40081 297.66235 -38.024329 -599.84046 -338.31613 0 1480100 -338.3186 -338.3186 -1.3763264 5.4406884 -9.4648878 -0.10477975 -338.3186 0 1480200 -338.31862 -338.31862 -0.14778513 1.0720412 -3.9496587 2.4342621 -338.31862 0 1480300 -338.31862 -338.31862 -0.36722873 -0.99067047 -0.99441528 0.88339956 -338.31862 0 1480400 -338.31862 -338.31862 0.0087134395 0.020592455 -0.058051773 0.063599636 -338.31862 0 1480500 -338.31862 -338.31862 0.005928387 0.007833084 0.0085113686 0.0014407083 -338.31862 0 1480600 -338.31862 -338.31862 0.0053187213 0.0043846047 0.0046480308 0.0069235284 -338.31862 0 1480700 -338.31862 -338.31862 -0.0010120678 -0.0011286299 -0.0010925968 -0.00081497665 -338.31862 0 1480784 -338.31862 -338.31862 5.6646297e-09 6.3547991e-07 -7.1732611e-07 9.8840084e-08 -338.31862 0 Loop time of 29.5349 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.31613187 -338.318617684 -338.318617684 Force two-norm initial, final = 0.822892 1.18908e-09 Force max component initial, final = 0.713267 8.52896e-10 Final line search alpha, max atom move = 1 8.52896e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.727 | 26.727 | 26.727 | 0.0 | 90.49 Neigh | 1.0081 | 1.0081 | 1.0081 | 0.0 | 3.41 Comm | 0.53681 | 0.53681 | 0.53681 | 0.0 | 1.82 Output | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.06 Modify | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 0.01 Other | | 1.244 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 1480784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480784 -338.41578 -338.41578 -126.31308 315.80947 -38.729651 -656.01908 -338.41578 0 1480800 -338.41821 -338.41821 -65.337919 13.594356 25.944988 -235.5531 -338.41821 0 1480900 -338.41878 -338.41878 -0.52236835 12.561851 -0.81202291 -13.316933 -338.41878 0 1481000 -338.4188 -338.4188 -0.31479955 -0.22371608 -0.2772385 -0.44344408 -338.4188 0 1481100 -338.4188 -338.4188 -0.50163843 -1.108683 -0.74124857 0.34501628 -338.4188 0 1481200 -338.4188 -338.4188 0.21460821 0.033426522 0.58758646 0.022811659 -338.4188 0 1481300 -338.4188 -338.4188 0.14882818 0.5428525 -0.066294351 -0.030073609 -338.4188 0 1481400 -338.4188 -338.4188 -0.017214111 -0.044444951 0.0183053 -0.025502681 -338.4188 0 1481500 -338.4188 -338.4188 0.0007428764 0.0019444747 -0.00045724403 0.00074139859 -338.4188 0 1481600 -338.4188 -338.4188 -1.2530651e-06 -2.3994925e-06 -3.8255118e-07 -9.7715156e-07 -338.4188 0 1481700 -338.4188 -338.4188 2.9842518e-09 1.3010915e-08 2.0503498e-09 -6.1085094e-09 -338.4188 0 1481732 -338.4188 -338.4188 -4.4898463e-09 2.6049365e-09 -2.2806826e-08 6.732351e-09 -338.4188 0 Loop time of 35.7205 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.415778095 -338.418797344 -338.418797344 Force two-norm initial, final = 0.894733 3.76183e-11 Force max component initial, final = 0.779907 2.71111e-11 Final line search alpha, max atom move = 1 2.71111e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.52 | 32.52 | 32.52 | 0.0 | 91.04 Neigh | 0.93115 | 0.93115 | 0.93115 | 0.0 | 2.61 Comm | 0.57617 | 0.57617 | 0.57617 | 0.0 | 1.61 Output | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.00 Modify | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.06 Other | | 1.669 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1481732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481732 -338.5198 -338.5198 -127.22686 321.91607 -33.503566 -670.0931 -338.5198 0 1481800 -338.52294 -338.52294 -54.945797 -87.170003 -32.135252 -45.532135 -338.52294 0 1481900 -338.52306 -338.52306 -9.4903006 -9.5918405 -4.8413382 -14.037723 -338.52306 0 1482000 -338.52306 -338.52306 0.38352469 0.3069237 0.40528808 0.4383623 -338.52306 0 1482100 -338.52306 -338.52306 0.043270268 0.26154889 0.087979307 -0.2197174 -338.52306 0 1482200 -338.52306 -338.52306 0.00011239856 -0.021779517 -0.066588856 0.088705568 -338.52306 0 1482300 -338.52306 -338.52306 0.0092000492 0.039046191 -0.041405686 0.029959643 -338.52306 0 1482400 -338.52306 -338.52306 -0.030434757 -0.036982064 -0.035890187 -0.01843202 -338.52306 0 1482500 -338.52306 -338.52306 0.021998096 0.047525364 0.051529652 -0.033060729 -338.52306 0 1482600 -338.52306 -338.52306 0.0055371626 0.0050172517 0.00011709435 0.011477142 -338.52306 0 1482700 -338.52306 -338.52306 0.00033066816 0.00048551685 0.00075954213 -0.00025305449 -338.52306 0 1482800 -338.52306 -338.52306 0.00017081061 0.00016177988 0.00015921137 0.00019144057 -338.52306 0 1482886 -338.52306 -338.52306 -1.4313994e-08 -1.02201e-08 -9.872472e-09 -2.284941e-08 -338.52306 0 Loop time of 43.532 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.519800227 -338.523060675 -338.523060675 Force two-norm initial, final = 0.913828 4.33039e-11 Force max component initial, final = 0.79647 2.71637e-11 Final line search alpha, max atom move = 1 2.71637e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.051 | 40.051 | 40.051 | 0.0 | 92.00 Neigh | 1.014 | 1.014 | 1.014 | 0.0 | 2.33 Comm | 0.69223 | 0.69223 | 0.69223 | 0.0 | 1.59 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.0030606 | 0.0030606 | 0.0030606 | 0.0 | 0.01 Other | | 1.772 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482886 -338.62203 -338.62203 -124.79785 300.4407 -23.838315 -650.99593 -338.62203 0 1482900 -338.62446 -338.62446 59.538703 76.12993 21.248601 81.237579 -338.62446 0 1483000 -338.62516 -338.62516 -6.9933447 -10.618673 -3.9725503 -6.388811 -338.62516 0 1483100 -338.62517 -338.62517 -0.043671508 -0.30572516 0.32286527 -0.14815463 -338.62517 0 1483200 -338.62517 -338.62517 -0.16949839 -0.19361701 -0.19712965 -0.11774852 -338.62517 0 1483300 -338.62517 -338.62517 0.27588847 0.23127591 0.15279969 0.44358982 -338.62517 0 1483400 -338.62517 -338.62517 0.13962629 0.18509199 0.055968993 0.17781788 -338.62517 0 1483500 -338.62517 -338.62517 -0.026485365 -0.08260161 -0.05056834 0.053713854 -338.62517 0 1483600 -338.62517 -338.62517 -0.16805957 -0.28666658 -0.060600603 -0.15691154 -338.62517 0 1483700 -338.62517 -338.62517 -0.013512324 -0.012702389 -0.014189613 -0.01364497 -338.62517 0 1483800 -338.62517 -338.62517 -8.2265287e-07 -0.0005968214 -2.1345083e-05 0.00061569852 -338.62517 0 1483900 -338.62517 -338.62517 5.3871006e-05 8.5027975e-05 1.3496516e-05 6.3088527e-05 -338.62517 0 1483937 -338.62517 -338.62517 -2.6540947e-05 -2.810409e-05 -1.9400054e-05 -3.2118697e-05 -338.62517 0 Loop time of 39.2685 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.622029513 -338.625171232 -338.625171232 Force two-norm initial, final = 0.88149 5.63197e-08 Force max component initial, final = 0.773607 3.81754e-08 Final line search alpha, max atom move = 1 3.81754e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.47 | 36.47 | 36.47 | 0.0 | 92.87 Neigh | 0.55088 | 0.55088 | 0.55088 | 0.0 | 1.40 Comm | 0.64614 | 0.64614 | 0.64614 | 0.0 | 1.65 Output | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.00 Modify | 0.0027251 | 0.0027251 | 0.0027251 | 0.0 | 0.01 Other | | 1.598 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483937 -338.71542 -338.71542 -113.08384 256.98561 -10.608962 -585.62818 -338.71542 0 1484000 -338.71796 -338.71796 6.0896038 6.9168725 3.4469065 7.9050325 -338.71796 0 1484100 -338.71802 -338.71802 -0.12120447 7.9603324 -7.1223086 -1.2016372 -338.71802 0 1484200 -338.71803 -338.71803 -0.56463023 0.56791698 0.54107996 -2.8028876 -338.71803 0 1484300 -338.71803 -338.71803 -0.020053336 -0.04044763 -0.03296256 0.013250181 -338.71803 0 1484400 -338.71803 -338.71803 -0.055473569 0.043084077 -0.043080574 -0.16642421 -338.71803 0 1484500 -338.71803 -338.71803 0.051857885 0.037631534 0.059638524 0.058303596 -338.71803 0 1484600 -338.71803 -338.71803 -0.010666167 -0.016499444 -0.029722935 0.014223878 -338.71803 0 1484700 -338.71803 -338.71803 -0.0067556135 -0.003781585 -0.0044599934 -0.012025262 -338.71803 0 1484800 -338.71803 -338.71803 6.2181237e-08 1.2147824e-07 3.5325745e-08 2.9739724e-08 -338.71803 0 1484900 -338.71803 -338.71803 -1.9740572e-10 2.0318698e-10 5.9162825e-10 -1.3870324e-09 -338.71803 0 1484984 -338.71803 -338.71803 -2.0965433e-09 -7.9120109e-10 -1.5033499e-09 -3.9950788e-09 -338.71803 0 Loop time of 39.5361 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.71541722 -338.718026176 -338.718026176 Force two-norm initial, final = 0.786796 6.93292e-12 Force max component initial, final = 0.695788 4.74747e-12 Final line search alpha, max atom move = 1 4.74747e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.936 | 35.936 | 35.936 | 0.0 | 90.89 Neigh | 1.0398 | 1.0398 | 1.0398 | 0.0 | 2.63 Comm | 0.71463 | 0.71463 | 0.71463 | 0.0 | 1.81 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.02307 | 0.02307 | 0.02307 | 0.0 | 0.06 Other | | 1.822 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1484984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484984 -338.79252 -338.79252 -92.322687 190.61413 10.206377 -477.78857 -338.79252 0 1485000 -338.79387 -338.79387 -124.92859 -131.45543 -125.60069 -117.72967 -338.79387 0 1485100 -338.79428 -338.79428 -2.1432471 -9.2630473 0.14755498 2.6857509 -338.79428 0 1485200 -338.79429 -338.79429 3.3442274 1.6298456 5.1377196 3.265117 -338.79429 0 1485300 -338.79429 -338.79429 1.6439265 1.7097125 0.67025978 2.5518073 -338.79429 0 1485400 -338.79429 -338.79429 0.0024216774 -0.057999237 0.098752987 -0.033488718 -338.79429 0 1485500 -338.79429 -338.79429 -0.028129904 0.022198434 -0.010488828 -0.096099318 -338.79429 0 1485600 -338.79429 -338.79429 0.0043562361 0.0041650069 0.0042703703 0.004633331 -338.79429 0 1485700 -338.79429 -338.79429 -6.6708778e-05 0.00013912643 8.5224732e-05 -0.0004244775 -338.79429 0 1485800 -338.79429 -338.79429 3.4180171e-08 -8.2026818e-09 4.0797754e-08 6.994544e-08 -338.79429 0 1485882 -338.79429 -338.79429 6.1012594e-09 1.8043849e-08 8.315113e-09 -8.0551837e-09 -338.79429 0 Loop time of 34.153 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.792516564 -338.794293715 -338.794293715 Force two-norm initial, final = 0.633815 2.7047e-11 Force max component initial, final = 0.567563 2.14267e-11 Final line search alpha, max atom move = 1 2.14267e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 90.11 Neigh | 1.0383 | 1.0383 | 1.0383 | 0.0 | 3.04 Comm | 0.654 | 0.654 | 0.654 | 0.0 | 1.91 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.022676 | 0.022676 | 0.022676 | 0.0 | 0.07 Other | | 1.661 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485882 -338.84653 -338.84653 -62.927063 104.83003 36.683072 -330.29429 -338.84653 0 1485900 -338.84721 -338.84721 4.302287 27.237818 -26.07333 11.742373 -338.84721 0 1486000 -338.84738 -338.84738 -5.2394995 -11.236256 -2.1490632 -2.3331797 -338.84738 0 1486100 -338.84739 -338.84739 0.11045857 -0.60367378 -0.58586482 1.5209143 -338.84739 0 1486200 -338.84739 -338.84739 -0.74499054 -0.68025829 0.59286103 -2.1475744 -338.84739 0 1486300 -338.84739 -338.84739 -0.30385021 -0.16195676 -0.27387349 -0.47572037 -338.84739 0 1486400 -338.84739 -338.84739 -0.31752582 -0.21851933 -0.31273384 -0.4213243 -338.84739 0 1486500 -338.84739 -338.84739 -0.10487754 -0.11273128 -0.15181457 -0.050086782 -338.84739 0 1486600 -338.84739 -338.84739 -0.00010730377 0.006144663 0.021857775 -0.028324349 -338.84739 0 1486700 -338.84739 -338.84739 -1.9437268e-05 -2.4468503e-05 -2.2396587e-05 -1.1446715e-05 -338.84739 0 1486741 -338.84739 -338.84739 -5.0091131e-08 -5.958018e-07 -2.8212282e-07 7.2765123e-07 -338.84739 0 Loop time of 32.6986 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.84652795 -338.847394373 -338.847394373 Force two-norm initial, final = 0.430328 1.17786e-09 Force max component initial, final = 0.3923 8.64355e-10 Final line search alpha, max atom move = 1 8.64355e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.466 | 29.466 | 29.466 | 0.0 | 90.11 Neigh | 1.0074 | 1.0074 | 1.0074 | 0.0 | 3.08 Comm | 0.79238 | 0.79238 | 0.79238 | 0.0 | 2.42 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 1.43 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486741 -338.87248 -338.87248 -31.142924 3.0734369 62.192509 -158.69472 -338.87248 0 1486800 -338.87268 -338.87268 -2.7150843 -3.6084054 -1.1470682 -3.3897794 -338.87268 0 1486900 -338.87269 -338.87269 -0.95677175 -0.72591282 -0.044216307 -2.1001861 -338.87269 0 1487000 -338.87269 -338.87269 -0.60876903 -0.21772695 0.71062999 -2.3192101 -338.87269 0 1487100 -338.87269 -338.87269 0.1536601 -0.23778004 0.88559668 -0.18683634 -338.87269 0 1487200 -338.87269 -338.87269 -0.0042760013 0.12213502 -0.048365287 -0.086597741 -338.87269 0 1487300 -338.87269 -338.87269 -0.0023918564 -0.012216507 0.0020294345 0.0030115034 -338.87269 0 1487400 -338.87269 -338.87269 -0.0015195438 -0.0060355937 -9.1149965e-05 0.0015681124 -338.87269 0 1487417 -338.87269 -338.87269 0.00010530476 -0.0013101916 -0.0011619388 0.0027880447 -338.87269 0 Loop time of 25.4126 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872478034 -338.872690365 -338.872690365 Force two-norm initial, final = 0.210743 4.5162e-06 Force max component initial, final = 0.188469 3.31132e-06 Final line search alpha, max atom move = 1 3.31132e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.893 | 22.893 | 22.893 | 0.0 | 90.09 Neigh | 0.56727 | 0.56727 | 0.56727 | 0.0 | 2.23 Comm | 0.68046 | 0.68046 | 0.68046 | 0.0 | 2.68 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.01 Other | | 1.27 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487417 -338.86851 -338.86851 5.3711011 -101.02711 88.189022 28.951389 -338.86851 0 1487500 -338.86855 -338.86855 0.42711789 -1.0177046 1.7317972 0.56726109 -338.86855 0 1487600 -338.86855 -338.86855 0.40563378 -0.94448306 2.099543 0.06184142 -338.86855 0 1487700 -338.86855 -338.86855 -0.19768074 -0.2089361 0.6481132 -1.0322193 -338.86855 0 1487800 -338.86855 -338.86855 -0.17461271 -0.15912748 -0.31704475 -0.047665891 -338.86855 0 1487900 -338.86855 -338.86855 -0.014111423 -0.0048667397 -0.018618258 -0.018849273 -338.86855 0 1488000 -338.86855 -338.86855 -0.001763655 -0.0028599051 -0.001807048 -0.00062401181 -338.86855 0 1488073 -338.86855 -338.86855 3.2548493e-05 3.730891e-05 0.00010589181 -4.5555244e-05 -338.86855 0 Loop time of 24.1754 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.868510992 -338.868548336 -338.868548336 Force two-norm initial, final = 0.16426 2.50033e-07 Force max component initial, final = 0.119976 1.25743e-07 Final line search alpha, max atom move = 1 1.25743e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.58 | 22.58 | 22.58 | 0.0 | 93.40 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.42 Comm | 0.50242 | 0.50242 | 0.50242 | 0.0 | 2.08 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.09 Other | | 0.9697 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1488073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488073 -338.83642 -338.83642 37.730242 -198.3193 109.56224 201.94779 -338.83642 0 1488100 -338.83675 -338.83675 31.229059 6.6884455 40.925424 46.073307 -338.83675 0 1488200 -338.83679 -338.83679 2.4537376 -2.2972736 4.643606 5.0148803 -338.83679 0 1488300 -338.83679 -338.83679 0.22071401 0.14831104 0.4543173 0.059513699 -338.83679 0 1488400 -338.83679 -338.83679 -0.024570977 -0.1984152 0.16708761 -0.042385342 -338.83679 0 1488500 -338.83679 -338.83679 0.019807245 0.067051321 0.009408372 -0.017037959 -338.83679 0 1488600 -338.83679 -338.83679 0.023352223 -0.031669185 0.014459955 0.087265899 -338.83679 0 1488700 -338.83679 -338.83679 -0.0020936883 0.0019163653 -0.016935598 0.0087381683 -338.83679 0 1488800 -338.83679 -338.83679 -6.1496897e-07 4.2230186e-05 -4.0297827e-05 -3.777266e-06 -338.83679 0 1488828 -338.83679 -338.83679 0.00069056292 0.00026659598 0.00021804688 0.0015870459 -338.83679 0 Loop time of 28.3786 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.836421758 -338.836787085 -338.836787085 Force two-norm initial, final = 0.36802 1.93928e-06 Force max component initial, final = 0.239828 1.8846e-06 Final line search alpha, max atom move = 1 1.8846e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.157 | 26.157 | 26.157 | 0.0 | 92.17 Neigh | 0.63933 | 0.63933 | 0.63933 | 0.0 | 2.25 Comm | 0.43774 | 0.43774 | 0.43774 | 0.0 | 1.54 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.01 Other | | 1.142 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1488828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488828 -338.78114 -338.78114 67.399685 -277.30905 126.29056 353.21755 -338.78114 0 1488900 -338.78212 -338.78212 6.684696 9.2182351 2.1690052 8.6668477 -338.78212 0 1489000 -338.78213 -338.78213 1.3132337 0.95485332 1.0748634 1.9099845 -338.78213 0 1489100 -338.78214 -338.78214 0.16651336 1.1411882 0.065454294 -0.70710238 -338.78214 0 1489200 -338.78214 -338.78214 0.077231749 -0.23793875 0.21513519 0.25449881 -338.78214 0 1489300 -338.78214 -338.78214 -0.055904439 -0.030685917 -0.071928567 -0.065098834 -338.78214 0 1489400 -338.78214 -338.78214 -0.00032583591 0.0062466167 0.011658841 -0.018882966 -338.78214 0 1489500 -338.78214 -338.78214 0.00020815863 0.00036974305 -0.001609058 0.0018637909 -338.78214 0 1489600 -338.78214 -338.78214 3.1416328e-07 -5.7002367e-07 5.5019375e-07 9.6231977e-07 -338.78214 0 1489672 -338.78214 -338.78214 1.2977492e-08 -4.2492863e-07 5.112363e-07 -4.7375196e-08 -338.78214 0 Loop time of 31.7494 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.78113861 -338.782136675 -338.782136675 Force two-norm initial, final = 0.568134 7.96159e-10 Force max component initial, final = 0.419495 6.07128e-10 Final line search alpha, max atom move = 1 6.07128e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.949 | 28.949 | 28.949 | 0.0 | 91.18 Neigh | 0.64629 | 0.64629 | 0.64629 | 0.0 | 2.04 Comm | 0.47756 | 0.47756 | 0.47756 | 0.0 | 1.50 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.01 Other | | 1.674 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489672 -338.70959 -338.70959 90.25522 -329.68854 135.23481 465.21939 -338.70959 0 1489700 -338.71107 -338.71107 20.703575 33.408543 29.774849 -1.072666 -338.71107 0 1489800 -338.71124 -338.71124 -0.236828 1.2842033 -0.091105551 -1.9035818 -338.71124 0 1489900 -338.71124 -338.71124 -0.58443029 -0.0032634367 -0.97236138 -0.77766605 -338.71124 0 1490000 -338.71124 -338.71124 -0.062315872 -0.12929189 -0.49026682 0.4326111 -338.71124 0 1490100 -338.71124 -338.71124 -0.12206296 0.092490106 -0.097086369 -0.36159262 -338.71124 0 1490200 -338.71124 -338.71124 0.008542029 0.011117011 -0.00057254918 0.015081625 -338.71124 0 1490300 -338.71124 -338.71124 0.0015313287 -0.0010455444 0.0036782172 0.0019613133 -338.71124 0 1490339 -338.71124 -338.71124 0.0009865694 0.0038737624 0.00019153375 -0.001105588 -338.71124 0 Loop time of 25.4998 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709594827 -338.711241076 -338.711241076 Force two-norm initial, final = 0.715008 5.26342e-06 Force max component initial, final = 0.552568 4.60327e-06 Final line search alpha, max atom move = 1 4.60327e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.584 | 22.584 | 22.584 | 0.0 | 88.56 Neigh | 1.2254 | 1.2254 | 1.2254 | 0.0 | 4.81 Comm | 0.43359 | 0.43359 | 0.43359 | 0.0 | 1.70 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.09 Other | | 1.235 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1490339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490339 -338.62932 -338.62932 101.67216 -359.11323 136.48805 527.64165 -338.62932 0 1490400 -338.63132 -338.63132 4.2358433 2.1804078 16.477941 -5.9508189 -338.63132 0 1490500 -338.63137 -338.63137 -2.7711746 0.021994155 -4.5366575 -3.7988605 -338.63137 0 1490600 -338.63137 -338.63137 0.0054106222 1.1790092 -1.0377977 -0.12497965 -338.63137 0 1490700 -338.63137 -338.63137 0.33924591 -0.015997396 -0.12767871 1.1614138 -338.63137 0 1490800 -338.63137 -338.63137 -0.017863536 0.010291644 0.14046272 -0.20434497 -338.63137 0 1490900 -338.63137 -338.63137 0.14549923 0.19194473 0.12270313 0.12184984 -338.63137 0 1490926 -338.63137 -338.63137 0.020677763 0.037093659 0.010238482 0.014701147 -338.63137 0 Loop time of 22.2086 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.629320838 -338.631372143 -338.631372143 Force two-norm initial, final = 0.797041 5.57123e-05 Force max component initial, final = 0.626802 4.40859e-05 Final line search alpha, max atom move = 1 4.40859e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.863 | 19.863 | 19.863 | 0.0 | 89.44 Neigh | 0.71238 | 0.71238 | 0.71238 | 0.0 | 3.21 Comm | 0.5427 | 0.5427 | 0.5427 | 0.0 | 2.44 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 1.088 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1490926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490926 -338.54737 -338.54737 105.91684 -360.01478 130.44541 547.31988 -338.54737 0 1491000 -338.54947 -338.54947 -6.6212004 -3.4064369 -8.5717675 -7.8853968 -338.54947 0 1491100 -338.54951 -338.54951 0.02770074 1.4248538 -5.5678855 4.2261339 -338.54951 0 1491200 -338.54951 -338.54951 0.034719111 2.4482555 -0.81109524 -1.5330029 -338.54951 0 1491300 -338.54951 -338.54951 -0.15378499 -0.32316272 1.130199 -1.2683913 -338.54951 0 1491400 -338.54951 -338.54951 -0.066026912 -0.075806959 -0.011132945 -0.11114083 -338.54951 0 1491500 -338.54951 -338.54951 0.030424394 0.013496777 0.070324759 0.0074516465 -338.54951 0 1491600 -338.54951 -338.54951 -0.019662869 -0.020546958 -0.01333357 -0.025108079 -338.54951 0 1491700 -338.54951 -338.54951 -0.00021054133 0.00017749264 -0.00031291917 -0.00049619746 -338.54951 0 1491800 -338.54951 -338.54951 2.8716842e-09 -4.8809657e-08 -4.0738918e-08 9.8163627e-08 -338.54951 0 1491900 -338.54951 -338.54951 -1.2585272e-08 -1.7100926e-08 -1.7813186e-08 -2.8417051e-09 -338.54951 0 1492000 -338.54951 -338.54951 1.5271789e-08 -9.6798282e-11 2.5071491e-08 2.0840676e-08 -338.54951 0 1492100 -338.54951 -338.54951 -1.5679001e-08 -7.0130133e-09 -2.3382953e-08 -1.6641038e-08 -338.54951 0 1492114 -338.54951 -338.54951 -1.1919126e-08 -1.3259374e-08 -2.7309802e-09 -1.9767023e-08 -338.54951 0 Loop time of 44.3513 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.547371245 -338.549507622 -338.549507622 Force two-norm initial, final = 0.815985 2.86066e-11 Force max component initial, final = 0.650277 2.34818e-11 Final line search alpha, max atom move = 1 2.34818e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.587 | 40.587 | 40.587 | 0.0 | 91.51 Neigh | 0.94261 | 0.94261 | 0.94261 | 0.0 | 2.13 Comm | 0.73032 | 0.73032 | 0.73032 | 0.0 | 1.65 Output | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.00 Modify | 0.019419 | 0.019419 | 0.019419 | 0.0 | 0.04 Other | | 2.071 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1492114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492114 -338.46983 -338.46983 100.43953 -338.28167 117.30582 522.29445 -338.46983 0 1492200 -338.47165 -338.47165 21.779998 17.743564 17.369974 30.226457 -338.47165 0 1492300 -338.47173 -338.47173 8.6982151 13.536373 14.895739 -2.3374659 -338.47173 0 1492400 -338.47174 -338.47174 -2.0446371 -0.91973829 -1.4766565 -3.7375166 -338.47174 0 1492500 -338.47174 -338.47174 -0.34724747 -0.68544487 0.11050041 -0.46679793 -338.47174 0 1492600 -338.47174 -338.47174 -0.53561354 0.013531409 0.042110138 -1.6624822 -338.47174 0 1492700 -338.47174 -338.47174 -0.081896567 0.066957821 -0.15716883 -0.15547869 -338.47174 0 1492800 -338.47174 -338.47174 0.038551546 0.12304528 0.1306644 -0.13805505 -338.47174 0 1492900 -338.47174 -338.47174 0.073066085 0.029727293 0.15764047 0.031830489 -338.47174 0 1493000 -338.47174 -338.47174 -0.011493628 -0.029708596 0.048782251 -0.053554539 -338.47174 0 1493100 -338.47174 -338.47174 0.0026775335 0.0052848949 0.013231709 -0.010484003 -338.47174 0 1493200 -338.47174 -338.47174 -1.261708e-05 -0.0011987625 0.001857102 -0.0006961907 -338.47174 0 1493300 -338.47174 -338.47174 -2.0286789e-05 0.00012036936 -3.537825e-05 -0.00014585148 -338.47174 0 1493400 -338.47174 -338.47174 4.3524149e-07 -1.1964539e-05 -8.5946225e-06 2.1864886e-05 -338.47174 0 1493413 -338.47174 -338.47174 5.2654494e-06 1.5510417e-05 7.354966e-06 -7.0690349e-06 -338.47174 0 Loop time of 50.7941 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.469832235 -338.471742824 -338.471742824 Force two-norm initial, final = 0.773767 2.82501e-08 Force max component initial, final = 0.620643 1.84391e-08 Final line search alpha, max atom move = 1 1.84391e-08 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.413 | 44.413 | 44.413 | 0.0 | 87.44 Neigh | 3.2025 | 3.2025 | 3.2025 | 0.0 | 6.30 Comm | 1.003 | 1.003 | 1.003 | 0.0 | 1.97 Output | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.00 Modify | 0.0033123 | 0.0033123 | 0.0033123 | 0.0 | 0.01 Other | | 2.172 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 284 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493413 -338.40154 -338.40154 88.577634 -295.82852 100.15461 461.40682 -338.40154 0 1493500 -338.40298 -338.40298 -9.2285215 -19.765061 -6.3349507 -1.5855523 -338.40298 0 1493600 -338.40302 -338.40302 1.8383208 2.7456322 0.68238684 2.0869434 -338.40302 0 1493700 -338.40302 -338.40302 -1.1453739 -1.3655027 -0.89016301 -1.1804561 -338.40302 0 1493800 -338.40302 -338.40302 0.14042637 0.33990716 -0.63451082 0.71588276 -338.40302 0 1493900 -338.40302 -338.40302 0.038440106 -0.056687635 0.3872872 -0.21527925 -338.40302 0 1494000 -338.40302 -338.40302 -0.048037801 -0.16841169 0.1444571 -0.1201588 -338.40302 0 1494080 -338.40302 -338.40302 -0.00037312721 0.021014019 -0.0072619771 -0.014871424 -338.40302 0 Loop time of 24.9591 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.401537186 -338.403015868 -338.403015868 Force two-norm initial, final = 0.681068 3.81103e-05 Force max component initial, final = 0.548377 2.49848e-05 Final line search alpha, max atom move = 1 2.49848e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 90.95 Neigh | 0.64558 | 0.64558 | 0.64558 | 0.0 | 2.59 Comm | 0.44541 | 0.44541 | 0.44541 | 0.0 | 1.78 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 1.165 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1494080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494080 -338.34617 -338.34617 72.939855 -238.45394 78.669213 378.60429 -338.34617 0 1494100 -338.34704 -338.34704 28.071578 18.504291 20.654937 45.055505 -338.34704 0 1494200 -338.34714 -338.34714 -2.7439851 2.622041 1.1407246 -11.994721 -338.34714 0 1494300 -338.34714 -338.34714 0.58941428 1.5461214 -0.81826134 1.0403828 -338.34714 0 1494400 -338.34714 -338.34714 -0.55703298 -1.1676825 -0.69682908 0.1934126 -338.34714 0 1494500 -338.34714 -338.34714 -0.063467552 -0.098374731 -0.078085165 -0.01394276 -338.34714 0 1494600 -338.34714 -338.34714 0.0018731689 0.0063787418 0.0051376438 -0.0058968788 -338.34714 0 1494700 -338.34714 -338.34714 -0.0014277547 -0.002003558 -0.0014097104 -0.00086999566 -338.34714 0 1494800 -338.34714 -338.34714 -7.4506507e-06 0.0012520219 -0.00092197617 -0.00035239771 -338.34714 0 1494900 -338.34714 -338.34714 -1.2222846e-07 -2.0382878e-07 2.0825901e-07 -3.7111562e-07 -338.34714 0 1494932 -338.34714 -338.34714 -3.9888122e-09 -1.0596858e-09 -1.6510718e-09 -9.2556792e-09 -338.34714 0 Loop time of 31.8847 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.346165 -338.347141999 -338.347141999 Force two-norm initial, final = 0.555319 2.44432e-11 Force max component initial, final = 0.450037 1.1001e-11 Final line search alpha, max atom move = 1 1.1001e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 90.84 Neigh | 0.79906 | 0.79906 | 0.79906 | 0.0 | 2.51 Comm | 0.6227 | 0.6227 | 0.6227 | 0.0 | 1.95 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.01 Other | | 1.495 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 1494932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494932 -338.30628 -338.30628 51.272738 -173.28118 54.885641 272.21375 -338.30628 0 1495000 -338.30678 -338.30678 -1.1699488 -1.3127363 0.45957834 -2.6566884 -338.30678 0 1495100 -338.30679 -338.30679 3.052745 1.8833388 3.8450449 3.4298513 -338.30679 0 1495200 -338.30679 -338.30679 -0.21203689 -0.1455495 -0.27615504 -0.21440612 -338.30679 0 1495300 -338.30679 -338.30679 0.11956991 0.081591453 0.16957133 0.10754695 -338.30679 0 1495400 -338.30679 -338.30679 -0.0018192873 0.0041155232 -0.012817554 0.0032441694 -338.30679 0 1495500 -338.30679 -338.30679 9.8159904e-07 -0.00016248845 6.433958e-05 0.00010109367 -338.30679 0 1495600 -338.30679 -338.30679 -7.8974596e-07 -3.5093374e-06 -5.2011764e-06 6.3412759e-06 -338.30679 0 1495673 -338.30679 -338.30679 1.1199864e-07 9.1344615e-07 7.0225603e-07 -1.2797063e-06 -338.30679 0 Loop time of 27.5094 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.306281803 -338.306790025 -338.306790025 Force two-norm initial, final = 0.400184 4.47955e-09 Force max component initial, final = 0.323611 1.52123e-09 Final line search alpha, max atom move = 1 1.52123e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.34 | 25.34 | 25.34 | 0.0 | 92.11 Neigh | 0.40819 | 0.40819 | 0.40819 | 0.0 | 1.48 Comm | 0.48684 | 0.48684 | 0.48684 | 0.0 | 1.77 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.08 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.08 Other | | 1.231 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495673 -338.28358 -338.28358 28.868163 -99.520752 31.158765 154.96647 -338.28358 0 1495700 -338.28374 -338.28374 -1.8214857 -13.808311 -1.2237009 9.5675545 -338.28374 0 1495800 -338.28375 -338.28375 -0.36532151 -0.66252025 0.12076309 -0.55420737 -338.28375 0 1495900 -338.28375 -338.28375 0.62020714 0.1551271 1.5143497 0.19114463 -338.28375 0 1496000 -338.28375 -338.28375 -0.069970847 0.19416354 -0.41969623 0.015620152 -338.28375 0 1496100 -338.28375 -338.28375 0.16619748 0.066088929 -0.040242661 0.47274618 -338.28375 0 1496200 -338.28375 -338.28375 0.070402309 0.018304268 0.022882309 0.17002035 -338.28375 0 1496300 -338.28375 -338.28375 -0.00054771368 0.00072834944 0.0018613412 -0.0042328317 -338.28375 0 1496400 -338.28375 -338.28375 -5.5772077e-06 0.00022505634 0.00022789174 -0.00046967971 -338.28375 0 1496495 -338.28375 -338.28375 -1.2171283e-06 -1.8481326e-06 -1.231331e-06 -5.7192116e-07 -338.28375 0 Loop time of 29.9628 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.283580201 -338.283750639 -338.283750639 Force two-norm initial, final = 0.228545 2.73114e-09 Force max component initial, final = 0.184242 2.19754e-09 Final line search alpha, max atom move = 1 2.19754e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.048 | 28.048 | 28.048 | 0.0 | 93.61 Neigh | 0.22602 | 0.22602 | 0.22602 | 0.0 | 0.75 Comm | 0.51347 | 0.51347 | 0.51347 | 0.0 | 1.71 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 0.01 Other | | 1.173 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1496495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496495 -338.27895 -338.27895 5.7689533 -20.424131 5.8746002 31.856391 -338.27895 0 1496500 -338.27895 -338.27895 -4.698172 -1.8563265 -7.4520621 -4.7861275 -338.27895 0 1496600 -338.27896 -338.27896 0.48634716 -0.42367363 0.26396505 1.61875 -338.27896 0 1496700 -338.27896 -338.27896 -0.62257451 -0.67276744 0.32871555 -1.5236716 -338.27896 0 1496800 -338.27896 -338.27896 -0.11318285 -0.20556354 -0.23907726 0.10509225 -338.27896 0 1496900 -338.27896 -338.27896 -0.0085728023 0.026683801 -0.066644577 0.014242369 -338.27896 0 1497000 -338.27896 -338.27896 0.01755583 0.072073964 0.007089023 -0.026495498 -338.27896 0 1497100 -338.27896 -338.27896 0.0088967811 0.0069929396 -0.005949382 0.025646786 -338.27896 0 1497200 -338.27896 -338.27896 -0.00010339226 -0.0018792624 0.0016653192 -9.6233593e-05 -338.27896 0 1497216 -338.27896 -338.27896 -0.0010078745 0.01673441 -0.017913104 -0.0018449296 -338.27896 0 Loop time of 26.2331 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.278945629 -338.278960455 -338.278960455 Force two-norm initial, final = 0.0482732 2.95318e-05 Force max component initial, final = 0.0378763 2.12982e-05 Final line search alpha, max atom move = 1 2.12982e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.357 | 24.357 | 24.357 | 0.0 | 92.85 Neigh | 0.093099 | 0.093099 | 0.093099 | 0.0 | 0.35 Comm | 0.35881 | 0.35881 | 0.35881 | 0.0 | 1.37 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.01 Other | | 1.422 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1497216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497216 -338.29254 -338.29254 -17.786274 55.832047 -18.082352 -91.108516 -338.29254 0 1497300 -338.29261 -338.29261 1.6556393 1.6319556 0.7324641 2.6024982 -338.29261 0 1497400 -338.29261 -338.29261 -0.08594731 0.0027742874 -0.53301925 0.27240303 -338.29261 0 1497500 -338.29261 -338.29261 0.11648548 0.23019414 0.010229564 0.10903275 -338.29261 0 1497600 -338.29261 -338.29261 0.038217105 0.033360317 -0.0020237605 0.08331476 -338.29261 0 1497700 -338.29261 -338.29261 -0.037984065 -0.029863171 -0.013273318 -0.070815705 -338.29261 0 1497800 -338.29261 -338.29261 0.040760768 0.038677487 0.033526861 0.050077955 -338.29261 0 1497900 -338.29261 -338.29261 -0.0044356792 0.003999989 -0.00266082 -0.014646207 -338.29261 0 1498000 -338.29261 -338.29261 2.8349655e-06 2.277132e-06 3.1277123e-06 3.1000522e-06 -338.29261 0 1498100 -338.29261 -338.29261 1.6405022e-08 9.9554615e-09 1.8180628e-08 2.1078977e-08 -338.29261 0 1498178 -338.29261 -338.29261 -1.271064e-09 -2.5845336e-09 -5.7634379e-10 -6.5231457e-10 -338.29261 0 Loop time of 35.1976 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.29254196 -338.292606525 -338.292606525 Force two-norm initial, final = 0.133047 3.64359e-12 Force max component initial, final = 0.108326 3.07275e-12 Final line search alpha, max atom move = 1 3.07275e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.709 | 32.709 | 32.709 | 0.0 | 92.93 Neigh | 0.22686 | 0.22686 | 0.22686 | 0.0 | 0.64 Comm | 0.59082 | 0.59082 | 0.59082 | 0.0 | 1.68 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0024812 | 0.0024812 | 0.0024812 | 0.0 | 0.01 Other | | 1.668 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498178 -338.32384 -338.32384 -41.000099 130.79973 -43.21002 -210.59001 -338.32384 0 1498200 -338.32411 -338.32411 4.7810215 16.754186 -3.1721507 0.76102931 -338.32411 0 1498300 -338.32414 -338.32414 1.0756416 1.8869272 1.2061448 0.13385275 -338.32414 0 1498400 -338.32415 -338.32415 1.2558949 2.1125495 -0.44877275 2.1039078 -338.32415 0 1498500 -338.32415 -338.32415 0.11287604 0.20238794 -0.15330483 0.28954501 -338.32415 0 1498600 -338.32415 -338.32415 -0.014260962 0.0038923437 -0.046160026 -0.00051520409 -338.32415 0 1498700 -338.32415 -338.32415 -0.0041573814 0.0027966118 -0.015991253 0.00072249663 -338.32415 0 1498800 -338.32415 -338.32415 -0.00074692828 0.0010605133 -0.0051363981 0.0018351 -338.32415 0 1498900 -338.32415 -338.32415 -0.0024099899 -0.0024763919 -0.0024243283 -0.0023292496 -338.32415 0 1498962 -338.32415 -338.32415 -1.2767766e-06 9.4911996e-07 -9.2810952e-08 -4.6866389e-06 -338.32415 0 Loop time of 28.9249 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.323835631 -338.324146196 -338.324146196 Force two-norm initial, final = 0.307741 5.74163e-09 Force max component initial, final = 0.250381 5.57244e-09 Final line search alpha, max atom move = 1 5.57244e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.797 | 26.797 | 26.797 | 0.0 | 92.64 Neigh | 0.38759 | 0.38759 | 0.38759 | 0.0 | 1.34 Comm | 0.41891 | 0.41891 | 0.41891 | 0.0 | 1.45 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.08 Other | | 1.299 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 1498962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498962 -338.37153 -338.37153 -60.299488 199.62313 -64.934759 -315.58684 -338.37153 0 1499000 -338.37218 -338.37218 -22.67715 -11.456216 -36.552803 -20.022431 -338.37218 0 1499100 -338.37223 -338.37223 3.9021662 3.9731014 7.6790739 0.054323321 -338.37223 0 1499200 -338.37224 -338.37224 -2.3347017 -2.2324751 -2.0308277 -2.7408023 -338.37224 0 1499300 -338.37224 -338.37224 -0.51192288 0.91068886 -0.27929918 -2.1671583 -338.37224 0 1499400 -338.37224 -338.37224 -0.45731697 0.1109195 -1.2035353 -0.27933508 -338.37224 0 1499500 -338.37224 -338.37224 -0.06568257 -0.067581357 -0.045284353 -0.084182 -338.37224 0 1499600 -338.37224 -338.37224 -0.00083505031 -0.016933197 -0.00028077435 0.014708821 -338.37224 0 1499700 -338.37224 -338.37224 -0.0082547398 -0.013211189 -0.016850557 0.0052975266 -338.37224 0 1499800 -338.37224 -338.37224 -0.000704701 0.011248018 -0.0033940371 -0.0099680836 -338.37224 0 1499815 -338.37224 -338.37224 -0.0023971411 -0.0045898726 0.0048305367 -0.0074320874 -338.37224 0 Loop time of 32.9268 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.371531269 -338.372238391 -338.372238391 Force two-norm initial, final = 0.463443 1.22116e-05 Force max component initial, final = 0.375191 8.83643e-06 Final line search alpha, max atom move = 1 8.83643e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.865 | 28.865 | 28.865 | 0.0 | 87.66 Neigh | 1.7401 | 1.7401 | 1.7401 | 0.0 | 5.28 Comm | 0.86861 | 0.86861 | 0.86861 | 0.0 | 2.64 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.01 Other | | 1.45 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499815 -338.4335 -338.4335 -78.202931 259.16695 -85.383065 -408.39268 -338.4335 0 1499900 -338.43468 -338.43468 5.2664634 1.872211 12.215045 1.7121343 -338.43468 0 1500000 -338.43469 -338.43469 0.66808915 1.5890788 0.41508542 0.00010326817 -338.43469 0 1500100 -338.43469 -338.43469 -0.40231768 -0.78180615 -0.6876301 0.26248322 -338.43469 0 1500200 -338.43469 -338.43469 0.16699967 0.21645994 0.067932205 0.21660688 -338.43469 0 1500300 -338.43469 -338.43469 -0.11806596 0.013115589 -0.02805411 -0.33925937 -338.43469 0 1500400 -338.43469 -338.43469 -0.072196446 -0.16640482 -0.19122493 0.14104042 -338.43469 0 1500500 -338.43469 -338.43469 -0.0012242393 -0.0077063196 -0.0089261172 0.012959719 -338.43469 0 1500600 -338.43469 -338.43469 0.0015192195 0.002496386 -0.0024108011 0.0044720737 -338.43469 0 1500700 -338.43469 -338.43469 1.1363616e-06 -0.003186427 -0.00034371849 0.0035335546 -338.43469 0 1500800 -338.43469 -338.43469 5.91056e-05 0.0026560005 0.0017779131 -0.0042565968 -338.43469 0 1500900 -338.43469 -338.43469 -0.00083922394 -0.0032069798 -0.0013692468 0.0020585548 -338.43469 0 1501000 -338.43469 -338.43469 -2.3109458e-09 3.1418104e-08 -3.6277805e-08 -2.0731365e-09 -338.43469 0 1501059 -338.43469 -338.43469 -8.302227e-09 -1.3862727e-08 -1.0624199e-08 -4.1975422e-10 -338.43469 0 Loop time of 45.985 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.43350406 -338.434693926 -338.434693926 Force two-norm initial, final = 0.600294 2.27801e-11 Force max component initial, final = 0.485475 1.64734e-11 Final line search alpha, max atom move = 1 1.64734e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.286 | 42.286 | 42.286 | 0.0 | 91.96 Neigh | 0.65612 | 0.65612 | 0.65612 | 0.0 | 1.43 Comm | 0.87273 | 0.87273 | 0.87273 | 0.0 | 1.90 Output | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.00 Modify | 0.0032551 | 0.0032551 | 0.0032551 | 0.0 | 0.01 Other | | 2.166 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 1501059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501059 -338.50666 -338.50666 -91.652676 306.23426 -105.15693 -476.03535 -338.50666 0 1501100 -338.50814 -338.50814 -24.341607 -24.589363 -35.017375 -13.418082 -338.50814 0 1501200 -338.50831 -338.50831 1.4357711 0.20124959 3.2167752 0.88928846 -338.50831 0 1501300 -338.50831 -338.50831 0.033905002 -0.9775584 1.266003 -0.1867296 -338.50831 0 1501400 -338.50831 -338.50831 0.4338708 -0.30521173 1.2727111 0.33411304 -338.50831 0 1501500 -338.50831 -338.50831 0.037614956 -0.061910046 0.06485384 0.10990107 -338.50831 0 1501600 -338.50831 -338.50831 0.030367909 -0.008874065 -0.0096510222 0.10962881 -338.50831 0 1501700 -338.50831 -338.50831 -0.0063159287 -0.0023570231 -0.035650777 0.019060014 -338.50831 0 1501800 -338.50831 -338.50831 0.0014267112 -0.0062164261 0.0051243236 0.0053722362 -338.50831 0 1501844 -338.50831 -338.50831 4.3377046e-05 -3.6338781e-07 -0.00042104772 0.00055154225 -338.50831 0 Loop time of 30.6808 on 1 procs for 785 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 = -338.506662139 -338.508312199 -338.508312199 Force two-norm initial, final = 0.70351 1.65171e-06 Force max component initial, final = 0.565804 6.55634e-07 Final line search alpha, max atom move = 1 6.55634e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.63 | 27.63 | 27.63 | 0.0 | 90.06 Neigh | 0.89949 | 0.89949 | 0.89949 | 0.0 | 2.93 Comm | 0.4922 | 0.4922 | 0.4922 | 0.0 | 1.60 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.01 Other | | 1.657 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501844 -338.58677 -338.58677 -99.33203 335.67169 -117.55631 -516.11147 -338.58677 0 1501900 -338.58866 -338.58866 13.729016 -2.6422278 13.425069 30.404208 -338.58866 0 1502000 -338.58874 -338.58874 -5.6891938 -6.3378325 -8.2568118 -2.4729371 -338.58874 0 1502100 -338.58875 -338.58875 3.9961237 2.5073562 4.5976464 4.8833685 -338.58875 0 1502200 -338.58875 -338.58875 -0.33490616 -1.2568615 3.0441462 -2.7920032 -338.58875 0 1502300 -338.58875 -338.58875 0.36692594 -0.25455944 0.86271764 0.49261961 -338.58875 0 1502400 -338.58875 -338.58875 -0.013726038 -0.11219586 0.084822638 -0.013804895 -338.58875 0 1502500 -338.58875 -338.58875 0.051491827 -0.083357054 0.058281579 0.17955096 -338.58875 0 1502600 -338.58875 -338.58875 -0.00019616858 0.0022915965 -0.00094095494 -0.0019391472 -338.58875 0 1502700 -338.58875 -338.58875 -3.2845941e-06 -6.7969319e-06 1.7532862e-06 -4.8101366e-06 -338.58875 0 1502800 -338.58875 -338.58875 2.5360016e-08 3.7457429e-08 2.3427466e-08 1.5195152e-08 -338.58875 0 1502885 -338.58875 -338.58875 6.6127662e-09 -1.3349546e-08 1.0042386e-08 2.3145458e-08 -338.58875 0 Loop time of 42.2056 on 1 procs for 1041 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 = -338.586767272 -338.588749277 -338.588749277 Force two-norm initial, final = 0.765769 3.82873e-11 Force max component initial, final = 0.613346 2.751e-11 Final line search alpha, max atom move = 1 2.751e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 37.807 | 37.807 | 0.0 | 89.58 Neigh | 1.9553 | 1.9553 | 1.9553 | 0.0 | 4.63 Comm | 0.65174 | 0.65174 | 0.65174 | 0.0 | 1.54 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.023269 | 0.023269 | 0.023269 | 0.0 | 0.06 Other | | 1.767 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 164 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 : 1502885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502885 -338.66841 -338.66841 -99.163304 347.34606 -127.17342 -517.66256 -338.66841 0 1502900 -338.67012 -338.67012 -157.84214 -198.54208 -106.98929 -167.99506 -338.67012 0 1503000 -338.67046 -338.67046 -0.66928396 -2.3281762 -1.5075972 1.8279216 -338.67046 0 1503100 -338.67047 -338.67047 -1.5190492 -2.2212442 -0.98861667 -1.3472867 -338.67047 0 1503200 -338.67047 -338.67047 0.61543314 0.56833072 0.97954589 0.29842282 -338.67047 0 1503300 -338.67047 -338.67047 0.18299942 0.18149153 0.2005897 0.16691702 -338.67047 0 1503400 -338.67047 -338.67047 0.021562308 0.023979651 0.022012295 0.018694977 -338.67047 0 1503432 -338.67047 -338.67047 0.001798183 -0.012513693 -0.015590445 0.033498687 -338.67047 0 Loop time of 22.001 on 1 procs for 547 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 = -338.66841114 -338.670467917 -338.670467917 Force two-norm initial, final = 0.777107 4.89306e-05 Force max component initial, final = 0.61509 3.98097e-05 Final line search alpha, max atom move = 1 3.98097e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 89.62 Neigh | 0.73327 | 0.73327 | 0.73327 | 0.0 | 3.33 Comm | 0.4917 | 0.4917 | 0.4917 | 0.0 | 2.23 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.09 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.01 Other | | 1.036 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1503432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503432 -338.74505 -338.74505 -92.550386 334.15519 -130.76979 -481.03656 -338.74505 0 1503500 -338.74684 -338.74684 -1.6808516 -0.77586452 -0.23567535 -4.031015 -338.74684 0 1503600 -338.74688 -338.74688 -2.165123 -4.7605164 -1.4818029 -0.2530498 -338.74688 0 1503700 -338.74688 -338.74688 2.925204 1.3036487 3.1008202 4.3711432 -338.74688 0 1503800 -338.74688 -338.74688 0.25770563 0.0019131144 0.45421501 0.31698877 -338.74688 0 1503900 -338.74688 -338.74688 0.053416911 0.056236828 0.060410638 0.043603266 -338.74688 0 1504000 -338.74688 -338.74688 0.039238079 0.047373652 0.040792389 0.029548195 -338.74688 0 1504100 -338.74688 -338.74688 0.00022320142 0.00097448383 0.00078405553 -0.0010889351 -338.74688 0 1504200 -338.74688 -338.74688 -1.0071746e-06 -9.4161936e-06 -2.6513078e-06 9.0459776e-06 -338.74688 0 1504269 -338.74688 -338.74688 -1.9747576e-10 -2.4594208e-09 -1.4646351e-09 3.3316287e-09 -338.74688 0 Loop time of 31.732 on 1 procs for 837 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 = -338.745049628 -338.746878495 -338.746878495 Force two-norm initial, final = 0.732577 1.02326e-11 Force max component initial, final = 0.571481 3.95866e-12 Final line search alpha, max atom move = 1 3.95866e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.174 | 29.174 | 29.174 | 0.0 | 91.94 Neigh | 0.51678 | 0.51678 | 0.51678 | 0.0 | 1.63 Comm | 0.61584 | 0.61584 | 0.61584 | 0.0 | 1.94 Output | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.06 Modify | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 0.01 Other | | 1.405 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504269 -338.80946 -338.80946 -76.142842 299.34634 -126.70831 -401.06655 -338.80946 0 1504300 -338.81067 -338.81067 -3.6685274 -9.1640444 4.3019739 -6.1435117 -338.81067 0 1504400 -338.81077 -338.81077 0.028360008 -2.0266515 1.2882057 0.82352575 -338.81077 0 1504500 -338.81077 -338.81077 1.327421 1.4389191 1.8449708 0.69837302 -338.81077 0 1504600 -338.81077 -338.81077 0.37969124 0.82154186 0.50609877 -0.1885669 -338.81077 0 1504700 -338.81077 -338.81077 -0.063198457 -0.1823852 -0.12734703 0.12013685 -338.81077 0 1504800 -338.81077 -338.81077 0.020500942 0.029973906 -0.05401471 0.085543629 -338.81077 0 1504900 -338.81077 -338.81077 0.013874365 -0.010850427 0.0011116902 0.051361832 -338.81077 0 1505000 -338.81077 -338.81077 0.061767347 0.019030136 0.074650813 0.091621093 -338.81077 0 1505100 -338.81077 -338.81077 0.00098360582 0.0050874433 0.0017417483 -0.0038783741 -338.81077 0 1505200 -338.81077 -338.81077 -0.00030950487 -0.00035971569 -0.00016847273 -0.00040032618 -338.81077 0 1505300 -338.81077 -338.81077 7.0605173e-08 -1.0479611e-06 -7.6616553e-06 8.921432e-06 -338.81077 0 1505400 -338.81077 -338.81077 3.7466272e-07 4.6883116e-07 1.9251178e-07 4.6264521e-07 -338.81077 0 1505500 -338.81077 -338.81077 -8.2003874e-09 -2.751691e-09 -1.2929515e-08 -8.9199557e-09 -338.81077 0 1505600 -338.81077 -338.81077 -4.8769112e-09 -4.6252934e-09 -3.2214232e-10 -9.6832979e-09 -338.81077 0 1505619 -338.81077 -338.81077 2.5918534e-09 1.1142191e-10 4.939339e-10 7.1702044e-09 -338.81077 0 Loop time of 49.7712 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.809464572 -338.810772629 -338.810772629 Force two-norm initial, final = 0.629298 9.97176e-12 Force max component initial, final = 0.476405 8.51813e-12 Final line search alpha, max atom move = 1 8.51813e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.966 | 45.966 | 45.966 | 0.0 | 92.35 Neigh | 0.56043 | 0.56043 | 0.56043 | 0.0 | 1.13 Comm | 0.88275 | 0.88275 | 0.88275 | 0.0 | 1.77 Output | 0.021202 | 0.021202 | 0.021202 | 0.0 | 0.04 Modify | 0.03999 | 0.03999 | 0.03999 | 0.0 | 0.08 Other | | 2.301 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505619 -338.85435 -338.85435 -51.709699 237.26641 -115.73479 -276.66072 -338.85435 0 1505700 -338.85499 -338.85499 -0.44443938 1.3938242 -2.2706644 -0.45647792 -338.85499 0 1505800 -338.855 -338.855 -0.24511335 0.6124382 -1.5614215 0.21364326 -338.855 0 1505900 -338.855 -338.855 -0.10260609 0.023900042 -0.86443981 0.5327215 -338.855 0 1506000 -338.855 -338.855 0.14541488 0.082848224 0.17035788 0.18303855 -338.855 0 1506100 -338.855 -338.855 -0.11208074 -0.12242389 -0.053414668 -0.16040366 -338.855 0 1506200 -338.855 -338.855 0.06465156 0.055392881 0.15665655 -0.018094755 -338.855 0 1506300 -338.855 -338.855 -0.089470595 -0.038058145 -0.073895034 -0.1564586 -338.855 0 1506400 -338.855 -338.855 -0.00080506438 0.00028854738 -0.0047769677 0.0020732272 -338.855 0 1506500 -338.855 -338.855 5.8797952e-05 0.00011049812 -0.00048728745 0.00055318318 -338.855 0 1506568 -338.855 -338.855 -6.9300373e-06 -5.3136785e-05 -2.1128294e-05 5.3474967e-05 -338.855 0 Loop time of 35.2372 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.854348161 -338.855002131 -338.855002131 Force two-norm initial, final = 0.464872 9.50367e-08 Force max component initial, final = 0.328588 6.35182e-08 Final line search alpha, max atom move = 1 6.35182e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.401 | 32.401 | 32.401 | 0.0 | 91.95 Neigh | 0.65658 | 0.65658 | 0.65658 | 0.0 | 1.86 Comm | 0.74494 | 0.74494 | 0.74494 | 0.0 | 2.11 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0024483 | 0.0024483 | 0.0024483 | 0.0 | 0.01 Other | | 1.431 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506568 -338.87362 -338.87362 -23.117008 151.89082 -100.25782 -120.98402 -338.87362 0 1506600 -338.87376 -338.87376 -1.2610408 -18.020408 7.8463334 6.3909528 -338.87376 0 1506700 -338.87377 -338.87377 -0.27531865 -0.83577142 -0.17068427 0.18049976 -338.87377 0 1506800 -338.87377 -338.87377 -0.83769846 -1.3334848 -1.125744 -0.053866513 -338.87377 0 1506900 -338.87377 -338.87377 -0.0061724326 0.32580649 0.084394724 -0.42871851 -338.87377 0 1507000 -338.87377 -338.87377 0.013007945 0.0096110979 0.001781954 0.027630784 -338.87377 0 1507100 -338.87377 -338.87377 0.0016798528 0.0034705227 0.0025631899 -0.00099415407 -338.87377 0 1507200 -338.87377 -338.87377 -0.00099136816 -0.0014029455 0.0005426999 -0.0021138589 -338.87377 0 1507210 -338.87377 -338.87377 -0.0015882743 -5.7344558e-05 -0.0032973782 -0.0014101001 -338.87377 0 Loop time of 23.8646 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87361817 -338.87376861 -338.87376861 Force two-norm initial, final = 0.263503 4.68785e-06 Force max component initial, final = 0.180386 3.91629e-06 Final line search alpha, max atom move = 1 3.91629e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.013 | 22.013 | 22.013 | 0.0 | 92.24 Neigh | 0.49171 | 0.49171 | 0.49171 | 0.0 | 2.06 Comm | 0.39921 | 0.39921 | 0.39921 | 0.0 | 1.67 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.09 Other | | 0.9378 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1507210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507210 -338.86359 -338.86359 12.686747 51.8553 -76.774102 62.979043 -338.86359 0 1507300 -338.86364 -338.86364 -0.91730724 -2.7324851 0.88594657 -0.90538315 -338.86364 0 1507400 -338.86364 -338.86364 -0.20239153 0.21862779 0.2590315 -1.0848339 -338.86364 0 1507500 -338.86364 -338.86364 0.24092095 0.55140923 0.21511679 -0.043763174 -338.86364 0 1507600 -338.86364 -338.86364 -0.11062325 -0.022604271 -0.26218565 -0.047079813 -338.86364 0 1507700 -338.86364 -338.86364 -0.016930716 -0.007226352 -0.048988001 0.0054222055 -338.86364 0 1507716 -338.86364 -338.86364 -0.0024377953 -0.0041652445 0.0015712373 -0.0047193786 -338.86364 0 Loop time of 18.5896 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.863589373 -338.863644997 -338.863644997 Force two-norm initial, final = 0.136204 1.49354e-05 Force max component initial, final = 0.091174 5.60443e-06 Final line search alpha, max atom move = 1 5.60443e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.191 | 17.191 | 17.191 | 0.0 | 92.48 Neigh | 0.21334 | 0.21334 | 0.21334 | 0.0 | 1.15 Comm | 0.35218 | 0.35218 | 0.35218 | 0.0 | 1.89 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.01 Other | | 0.8312 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507716 -338.82401 -338.82401 47.995674 -55.207041 -50.181362 249.37542 -338.82401 0 1507800 -338.82449 -338.82449 -2.2268078 -10.066526 -1.6161148 5.0022176 -338.82449 0 1507900 -338.8245 -338.8245 0.65283889 0.60995395 2.1714729 -0.8229102 -338.8245 0 1508000 -338.8245 -338.8245 -0.25562244 0.051723488 -0.088352658 -0.73023815 -338.8245 0 1508100 -338.8245 -338.8245 -0.32414725 -1.0676286 0.064091545 0.031095308 -338.8245 0 1508200 -338.8245 -338.8245 0.026489879 0.030925588 0.054450869 -0.0059068198 -338.8245 0 1508300 -338.8245 -338.8245 0.017309762 0.021972596 0.014260806 0.015695884 -338.8245 0 1508400 -338.8245 -338.8245 -0.0032496426 -0.0040244933 -0.0052344186 -0.0004900158 -338.8245 0 1508500 -338.8245 -338.8245 0.00025251909 0.00023646782 0.00026101841 0.00026007104 -338.8245 0 1508551 -338.8245 -338.8245 -1.4894189e-05 -1.7220329e-05 -1.540885e-05 -1.2053389e-05 -338.8245 0 Loop time of 30.9524 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.824009221 -338.824499805 -338.824499805 Force two-norm initial, final = 0.322062 3.1023e-08 Force max component initial, final = 0.296154 2.04534e-08 Final line search alpha, max atom move = 1 2.04534e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.478 | 28.478 | 28.478 | 0.0 | 92.01 Neigh | 0.57492 | 0.57492 | 0.57492 | 0.0 | 1.86 Comm | 0.49151 | 0.49151 | 0.49151 | 0.0 | 1.59 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.01 Other | | 1.405 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508551 -338.75815 -338.75815 81.026883 -153.30799 -24.2887 420.67734 -338.75815 0 1508600 -338.75941 -338.75941 -2.8847125 -3.2739976 -1.5869317 -3.7932082 -338.75941 0 1508700 -338.75948 -338.75948 0.074553798 1.5744877 -1.0708402 -0.27998608 -338.75948 0 1508800 -338.75949 -338.75949 1.4141218 2.7842342 0.51354942 0.94458175 -338.75949 0 1508900 -338.75949 -338.75949 0.56187467 0.19160082 0.99882604 0.49519713 -338.75949 0 1509000 -338.75949 -338.75949 0.11194695 0.19950943 -0.0010431976 0.13737462 -338.75949 0 1509100 -338.75949 -338.75949 0.072101941 0.036890928 0.12102116 0.058393738 -338.75949 0 1509200 -338.75949 -338.75949 0.0011880247 0.0018748887 0.011975365 -0.010286179 -338.75949 0 1509300 -338.75949 -338.75949 -7.8434925e-05 0.00022939205 0.00026021386 -0.00072491069 -338.75949 0 1509400 -338.75949 -338.75949 -1.3506953e-07 -1.003201e-07 -1.6920914e-07 -1.3567934e-07 -338.75949 0 1509417 -338.75949 -338.75949 -8.5188812e-09 -1.0929314e-08 -6.3677265e-09 -8.2596028e-09 -338.75949 0 Loop time of 32.1241 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.75814892 -338.759485665 -338.759485665 Force two-norm initial, final = 0.553152 3.65388e-11 Force max component initial, final = 0.499623 1.29841e-11 Final line search alpha, max atom move = 1 1.29841e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.253 | 29.253 | 29.253 | 0.0 | 91.06 Neigh | 0.62852 | 0.62852 | 0.62852 | 0.0 | 1.96 Comm | 0.75591 | 0.75591 | 0.75591 | 0.0 | 2.35 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0022836 | 0.0022836 | 0.0022836 | 0.0 | 0.01 Other | | 1.484 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1509417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509417 -338.67203 -338.67203 108.83284 -234.75873 1.4203507 559.8369 -338.67203 0 1509500 -338.6743 -338.6743 -2.7371583 -9.4418046 3.2756478 -2.0453181 -338.6743 0 1509600 -338.67432 -338.67432 2.3749015 2.1630325 3.2468784 1.7147934 -338.67432 0 1509700 -338.67432 -338.67432 0.67173209 2.8337601 -0.40768506 -0.41087873 -338.67432 0 1509800 -338.67432 -338.67432 -0.50874789 -1.0232804 -0.61585614 0.11289292 -338.67432 0 1509900 -338.67432 -338.67432 0.04439773 -0.023026855 0.056606751 0.099613294 -338.67432 0 1509990 -338.67432 -338.67432 0.014673047 0.044720078 0.017377462 -0.018078399 -338.67432 0 Loop time of 21.7174 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.672028441 -338.674318978 -338.674318978 Force two-norm initial, final = 0.747539 6.25695e-05 Force max component initial, final = 0.664977 5.31401e-05 Final line search alpha, max atom move = 1 5.31401e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 89.63 Neigh | 0.67454 | 0.67454 | 0.67454 | 0.0 | 3.11 Comm | 0.57972 | 0.57972 | 0.57972 | 0.0 | 2.67 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.9962 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509990 -338.57306 -338.57306 126.8281 -294.50403 19.964527 655.0238 -338.57306 0 1510000 -338.57544 -338.57544 0.73003574 28.465006 1.3393469 -27.614246 -338.57544 0 1510100 -338.57609 -338.57609 -8.6366669 -3.4630027 -20.823485 -1.6235132 -338.57609 0 1510200 -338.5761 -338.5761 -0.67376497 -0.74176674 -0.57841379 -0.70111437 -338.5761 0 1510300 -338.5761 -338.5761 -0.05822474 -0.38181586 0.99257825 -0.7854366 -338.5761 0 1510400 -338.5761 -338.5761 -0.51645913 0.33878328 -0.50061879 -1.3875419 -338.5761 0 1510500 -338.5761 -338.5761 -0.026375537 -0.064010858 -0.098782406 0.083666651 -338.5761 0 1510585 -338.5761 -338.5761 0.014820172 0.023881935 0.03033665 -0.0097580692 -338.5761 0 Loop time of 22.8153 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.573061361 -338.576102288 -338.576102288 Force two-norm initial, final = 0.883656 6.2583e-05 Force max component initial, final = 0.778165 3.60433e-05 Final line search alpha, max atom move = 1 3.60433e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.24 | 20.24 | 20.24 | 0.0 | 88.71 Neigh | 1.1277 | 1.1277 | 1.1277 | 0.0 | 4.94 Comm | 0.47999 | 0.47999 | 0.47999 | 0.0 | 2.10 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.10 Other | | 0.9455 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1510585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510585 -338.46877 -338.46877 135.53167 -329.75388 32.459962 703.88893 -338.46877 0 1510600 -338.47157 -338.47157 36.564275 83.699905 -87.000005 112.99293 -338.47157 0 1510700 -338.47215 -338.47215 3.9868781 5.8332679 7.5948001 -1.4674336 -338.47215 0 1510800 -338.47217 -338.47217 -0.037528621 -1.9658019 3.3174745 -1.4642584 -338.47217 0 1510900 -338.47217 -338.47217 -0.22431243 0.22597164 -0.27504324 -0.6238657 -338.47217 0 1511000 -338.47217 -338.47217 -0.74684245 -1.0668273 -0.5467125 -0.62698758 -338.47217 0 1511100 -338.47217 -338.47217 0.13918705 -0.00032549714 0.20713711 0.21074953 -338.47217 0 1511200 -338.47217 -338.47217 0.024460366 0.057910257 -0.05459883 0.07006967 -338.47217 0 1511300 -338.47217 -338.47217 -0.0098806492 -0.014302199 0.00048223661 -0.015821985 -338.47217 0 1511400 -338.47217 -338.47217 -0.00061381495 -0.00054952277 0.0015586679 -0.00285059 -338.47217 0 1511453 -338.47217 -338.47217 0.00013753525 -0.00041673891 0.00070977857 0.00011956608 -338.47217 0 Loop time of 32.7904 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.468768471 -338.472174032 -338.472174032 Force two-norm initial, final = 0.955889 1.61333e-06 Force max component initial, final = 0.836375 8.43459e-07 Final line search alpha, max atom move = 1 8.43459e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.51 | 29.51 | 29.51 | 0.0 | 90.00 Neigh | 1.2448 | 1.2448 | 1.2448 | 0.0 | 3.80 Comm | 0.74337 | 0.74337 | 0.74337 | 0.0 | 2.27 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.018547 | 0.018547 | 0.018547 | 0.0 | 0.06 Other | | 1.273 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511453 -338.36592 -338.36592 133.79592 -340.7388 39.167966 702.95859 -338.36592 0 1511500 -338.36912 -338.36912 3.2358835 1.3963797 -22.075367 30.386638 -338.36912 0 1511600 -338.36924 -338.36924 1.6542049 1.8489632 1.867102 1.2465495 -338.36924 0 1511700 -338.36924 -338.36924 0.66074835 1.089206 1.3680231 -0.47498402 -338.36924 0 1511800 -338.36924 -338.36924 0.95501956 0.53873964 0.76301371 1.5633053 -338.36924 0 1511900 -338.36924 -338.36924 0.29965353 0.34795043 0.27412597 0.2768842 -338.36924 0 1512000 -338.36924 -338.36924 0.11289192 0.035305763 0.1116152 0.19175479 -338.36924 0 1512100 -338.36924 -338.36924 -0.00025536273 -0.043208425 0.041207687 0.0012346494 -338.36924 0 1512200 -338.36924 -338.36924 0.0082841089 0.0028288571 0.020114857 0.0019086124 -338.36924 0 1512300 -338.36924 -338.36924 0.016649501 0.012694926 0.013986264 0.023267312 -338.36924 0 1512307 -338.36924 -338.36924 -0.014181007 0.00065330599 -0.033396816 -0.0097995116 -338.36924 0 Loop time of 31.8726 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.365918544 -338.369242754 -338.369242754 Force two-norm initial, final = 0.960484 4.81893e-05 Force max component initial, final = 0.835446 3.96952e-05 Final line search alpha, max atom move = 1 3.96952e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.163 | 29.163 | 29.163 | 0.0 | 91.50 Neigh | 0.64839 | 0.64839 | 0.64839 | 0.0 | 2.03 Comm | 0.60572 | 0.60572 | 0.60572 | 0.0 | 1.90 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.038926 | 0.038926 | 0.038926 | 0.0 | 0.12 Other | | 1.416 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1512307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512307 -338.4286 -338.4286 -75.976653 12.979253 155.28899 -396.19821 -338.4286 0 1512400 -338.42967 -338.42967 -6.3882107 -5.026598 -5.1458488 -8.9921854 -338.42967 0 1512500 -338.42969 -338.42969 0.070094979 -0.55248081 1.309038 -0.54627228 -338.42969 0 1512600 -338.42969 -338.42969 0.13735021 0.04780358 0.25990198 0.10434507 -338.42969 0 1512700 -338.42969 -338.42969 0.095983085 0.1779768 0.078322425 0.03165003 -338.42969 0 1512800 -338.42969 -338.42969 0.0011566561 -0.019354048 0.024059382 -0.0012353657 -338.42969 0 1512900 -338.42969 -338.42969 0.0022707163 0.0026490349 0.00097157099 0.0031915431 -338.42969 0 1512905 -338.42969 -338.42969 -0.00090509736 0.00024831224 -0.0014358309 -0.0015277734 -338.42969 0 Loop time of 22.3516 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.428597392 -338.429690535 -338.429690535 Force two-norm initial, final = 0.523744 3.40123e-06 Force max component initial, final = 0.47097 1.81632e-06 Final line search alpha, max atom move = 1 1.81632e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 90.92 Neigh | 0.60253 | 0.60253 | 0.60253 | 0.0 | 2.70 Comm | 0.42181 | 0.42181 | 0.42181 | 0.0 | 1.89 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.01 Other | | 1.002 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512905 -338.33493 -338.33493 121.07034 -331.54571 62.809052 631.94767 -338.33493 0 1513000 -338.33758 -338.33758 -5.1693469 10.748967 -9.02104 -17.235968 -338.33758 0 1513100 -338.3376 -338.3376 0.72232454 0.27042619 1.8796412 0.016906198 -338.3376 0 1513200 -338.3376 -338.3376 0.47223857 -0.06774546 0.66555215 0.81890902 -338.3376 0 1513300 -338.3376 -338.3376 -0.12728411 -0.75038115 0.36678512 0.0017437108 -338.3376 0 1513400 -338.3376 -338.3376 -0.031882429 -0.04600749 -0.024384309 -0.025255488 -338.3376 0 1513500 -338.3376 -338.3376 -0.0030174136 -0.0057361485 -0.013636807 0.010320715 -338.3376 0 1513600 -338.3376 -338.3376 0.0032446805 0.00072577902 0.0023051065 0.006703156 -338.3376 0 1513700 -338.3376 -338.3376 -3.9981829e-06 -4.3672963e-06 -3.0246362e-06 -4.6026161e-06 -338.3376 0 1513800 -338.3376 -338.3376 -9.6815325e-09 3.5656779e-08 1.839852e-08 -8.3099897e-08 -338.3376 0 1513900 -338.3376 -338.3376 6.1905041e-09 7.8456833e-09 7.883751e-09 2.8420778e-09 -338.3376 0 1513949 -338.3376 -338.3376 -1.1276746e-09 5.2591034e-10 -1.6237413e-09 -2.285193e-09 -338.3376 0 Loop time of 39.5287 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.334933224 -338.337597678 -338.337597678 Force two-norm initial, final = 0.878433 3.74148e-12 Force max component initial, final = 0.751128 2.71575e-12 Final line search alpha, max atom move = 1 2.71575e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.638 | 35.638 | 35.638 | 0.0 | 90.16 Neigh | 1.5105 | 1.5105 | 1.5105 | 0.0 | 3.82 Comm | 0.63198 | 0.63198 | 0.63198 | 0.0 | 1.60 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.00 Modify | 0.039383 | 0.039383 | 0.039383 | 0.0 | 0.10 Other | | 1.708 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 140 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 : 1513949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513949 -338.25347 -338.25347 105.95969 -301.49682 54.959958 564.41594 -338.25347 0 1514000 -338.25544 -338.25544 13.330942 -3.8052823 5.1677354 38.630372 -338.25544 0 1514100 -338.25556 -338.25556 2.6888639 2.3962021 0.62666975 5.0437198 -338.25556 0 1514200 -338.25557 -338.25557 -0.5816184 0.55852961 -1.7166585 -0.58672628 -338.25557 0 1514300 -338.25557 -338.25557 -0.42696168 -0.40091021 -0.76055921 -0.11941563 -338.25557 0 1514400 -338.25557 -338.25557 0.29025681 0.54529991 0.68777903 -0.36230852 -338.25557 0 1514500 -338.25557 -338.25557 0.014964622 0.028929359 0.046076745 -0.030112238 -338.25557 0 1514600 -338.25557 -338.25557 0.008568045 -0.0064121483 0.00062745185 0.031488831 -338.25557 0 1514700 -338.25557 -338.25557 -0.0026678204 0.012722772 0.010978772 -0.031705006 -338.25557 0 1514800 -338.25557 -338.25557 -5.1401961e-06 1.7713683e-05 -1.2161691e-05 -2.097258e-05 -338.25557 0 1514845 -338.25557 -338.25557 2.6564409e-05 -9.7495277e-05 0.00017232976 4.858743e-06 -338.25557 0 Loop time of 35.7312 on 1 procs for 896 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 = -338.253465576 -338.255567298 -338.255567298 Force two-norm initial, final = 0.787331 2.38809e-07 Force max component initial, final = 0.67099 2.04884e-07 Final line search alpha, max atom move = 1 2.04884e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.976 | 31.976 | 31.976 | 0.0 | 89.49 Neigh | 1.3259 | 1.3259 | 1.3259 | 0.0 | 3.71 Comm | 0.70996 | 0.70996 | 0.70996 | 0.0 | 1.99 Output | 0.016891 | 0.016891 | 0.016891 | 0.0 | 0.05 Modify | 0.022817 | 0.022817 | 0.022817 | 0.0 | 0.06 Other | | 1.68 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1514845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514845 -338.18583 -338.18583 89.064601 -252.84718 47.375396 472.66559 -338.18583 0 1514900 -338.18722 -338.18722 -58.030863 -83.915328 -71.741449 -18.435813 -338.18722 0 1515000 -338.18728 -338.18728 -0.01727213 -0.84651239 0.72019788 0.074498117 -338.18728 0 1515100 -338.18728 -338.18728 -0.40120972 -0.039387002 0.10161149 -1.2658536 -338.18728 0 1515200 -338.18728 -338.18728 0.26467607 0.094709321 0.46027961 0.23903927 -338.18728 0 1515300 -338.18729 -338.18729 -0.0015476829 0.0098205801 -0.056159429 0.0416958 -338.18729 0 1515400 -338.18729 -338.18729 -0.02640379 -0.028598659 -0.004349914 -0.046262798 -338.18729 0 1515500 -338.18729 -338.18729 -9.0971268e-05 -0.00060761277 0.00031076421 2.393476e-05 -338.18729 0 1515600 -338.18729 -338.18729 1.0879037e-06 1.0890746e-06 8.8699686e-07 1.2876397e-06 -338.18729 0 1515700 -338.18729 -338.18729 -3.9111188e-07 -2.7491102e-07 -3.7348408e-07 -5.2494054e-07 -338.18729 0 1515712 -338.18729 -338.18729 6.045242e-09 -3.6782721e-08 8.3794352e-08 -2.8875905e-08 -338.18729 0 Loop time of 34.2483 on 1 procs for 867 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 = -338.185829211 -338.187285064 -338.187285064 Force two-norm initial, final = 0.659529 1.21614e-10 Force max component initial, final = 0.562014 9.96405e-11 Final line search alpha, max atom move = 1 9.96405e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.195 | 31.195 | 31.195 | 0.0 | 91.09 Neigh | 0.88363 | 0.88363 | 0.88363 | 0.0 | 2.58 Comm | 0.71047 | 0.71047 | 0.71047 | 0.0 | 2.07 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 0.01 Other | | 1.456 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1515712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515712 -338.13458 -338.13458 67.819574 -192.06574 35.924441 359.60003 -338.13458 0 1515800 -338.13542 -338.13542 -2.8529992 -5.8657767 -1.7203751 -0.97284591 -338.13542 0 1515900 -338.13542 -338.13542 -1.2010169 -1.7922504 -0.30632508 -1.5044753 -338.13542 0 1516000 -338.13542 -338.13542 -0.14553806 -0.33904304 0.040473504 -0.13804463 -338.13542 0 1516100 -338.13542 -338.13542 0.048781492 0.055977888 0.036392571 0.053974016 -338.13542 0 1516200 -338.13542 -338.13542 -0.01898234 -0.030348042 -0.0062475827 -0.020351395 -338.13542 0 1516221 -338.13542 -338.13542 -0.0039590909 0.064728699 -0.032743376 -0.043862596 -338.13542 0 Loop time of 20.1827 on 1 procs for 509 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 = -338.134582172 -338.135421369 -338.135421369 Force two-norm initial, final = 0.501614 0.000101363 Force max component initial, final = 0.427639 7.69954e-05 Final line search alpha, max atom move = 1 7.69954e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 90.53 Neigh | 0.66747 | 0.66747 | 0.66747 | 0.0 | 3.31 Comm | 0.31433 | 0.31433 | 0.31433 | 0.0 | 1.56 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.01 Other | | 0.9277 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 1516221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516221 -338.10138 -338.10138 43.8643 -126.15975 24.066476 233.68618 -338.10138 0 1516300 -338.10174 -338.10174 1.0386958 0.24683657 0.96125416 1.9079966 -338.10174 0 1516400 -338.10174 -338.10174 -0.38921668 0.52937565 -0.92779642 -0.76922927 -338.10174 0 1516500 -338.10174 -338.10174 0.2772917 -0.15986492 0.41813 0.57361001 -338.10174 0 1516600 -338.10174 -338.10174 -0.10151788 -0.080794732 -0.08427974 -0.13947917 -338.10174 0 1516700 -338.10174 -338.10174 0.11774429 0.083175446 0.15591773 0.1141397 -338.10174 0 1516800 -338.10174 -338.10174 0.06528374 0.12249188 0.058401622 0.014957723 -338.10174 0 1516900 -338.10174 -338.10174 -0.040332293 -0.034675507 -0.046936692 -0.03938468 -338.10174 0 1517000 -338.10174 -338.10174 -0.00018726505 -0.034390244 0.012917724 0.020910725 -338.10174 0 Loop time of 30.439 on 1 procs for 779 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 = -338.101378525 -338.10173654 -338.10173654 Force two-norm initial, final = 0.326854 6.389e-05 Force max component initial, final = 0.277934 4.09086e-05 Final line search alpha, max atom move = 1 4.09086e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.979 | 27.979 | 27.979 | 0.0 | 91.92 Neigh | 0.31162 | 0.31162 | 0.31162 | 0.0 | 1.02 Comm | 0.65145 | 0.65145 | 0.65145 | 0.0 | 2.14 Output | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.06 Modify | 0.0021248 | 0.0021248 | 0.0021248 | 0.0 | 0.01 Other | | 1.478 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517000 -338.08726 -338.08726 17.619255 -55.746428 9.7763693 98.827822 -338.08726 0 1517100 -338.08733 -338.08733 -2.4494858 -3.9560918 0.95273906 -4.3451046 -338.08733 0 1517200 -338.08733 -338.08733 0.20741822 -0.83054074 -0.31656503 1.7693604 -338.08733 0 1517300 -338.08733 -338.08733 -0.30604912 -0.48135467 -1.1683581 0.73156541 -338.08733 0 1517400 -338.08733 -338.08733 0.14424848 0.23634492 -0.13859142 0.33499194 -338.08733 0 1517500 -338.08733 -338.08733 0.011259489 0.015477032 0.011257979 0.0070434556 -338.08733 0 1517600 -338.08733 -338.08733 -0.0018802685 -0.0023837079 -0.001831719 -0.0014253787 -338.08733 0 1517690 -338.08733 -338.08733 4.9060956e-05 7.95928e-06 1.3455087e-05 0.0001257685 -338.08733 0 Loop time of 26.6228 on 1 procs for 690 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 = -338.08726132 -338.087333934 -338.087333934 Force two-norm initial, final = 0.140051 1.62318e-07 Force max component initial, final = 0.117549 1.49591e-07 Final line search alpha, max atom move = 1 1.49591e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.453 | 24.453 | 24.453 | 0.0 | 91.85 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.43 Comm | 0.37538 | 0.37538 | 0.37538 | 0.0 | 1.41 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 1.677 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1517690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517690 -338.09261 -338.09261 -7.7060192 17.79692 -3.828061 -37.086917 -338.09261 0 1517700 -338.09262 -338.09262 -0.84898468 -15.954024 -6.5432952 19.950365 -338.09262 0 1517800 -338.09263 -338.09263 1.0011685 2.3328455 -0.29637192 0.9670318 -338.09263 0 1517900 -338.09263 -338.09263 0.57765556 1.8615025 -0.025514715 -0.10302114 -338.09263 0 1518000 -338.09263 -338.09263 0.12157668 0.60220341 0.6429324 -0.88040577 -338.09263 0 1518100 -338.09263 -338.09263 0.0042143493 0.055055488 0.061103891 -0.10351633 -338.09263 0 1518200 -338.09263 -338.09263 0.062584478 0.017288405 0.048376889 0.12208814 -338.09263 0 1518300 -338.09263 -338.09263 0.091129323 0.086784701 0.077790504 0.10881276 -338.09263 0 1518400 -338.09263 -338.09263 -0.00016068097 0.003019186 -0.0066536505 0.0031524216 -338.09263 0 1518500 -338.09263 -338.09263 0.00073230889 0.0014154037 0.00085762709 -7.6104093e-05 -338.09263 0 1518600 -338.09263 -338.09263 -0.00058060002 -0.00042368807 -5.3865346e-05 -0.0012642467 -338.09263 0 1518700 -338.09263 -338.09263 2.9799266e-07 6.3122073e-07 -1.8357727e-06 2.09853e-06 -338.09263 0 1518789 -338.09263 -338.09263 -2.6955854e-08 3.3868914e-07 -4.7780401e-07 5.8247314e-08 -338.09263 0 Loop time of 42.6007 on 1 procs for 1099 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 = -338.09261229 -338.092630229 -338.092630229 Force two-norm initial, final = 0.0521962 9.58946e-10 Force max component initial, final = 0.0441139 5.68331e-10 Final line search alpha, max atom move = 1 5.68331e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.981 | 39.981 | 39.981 | 0.0 | 93.85 Neigh | 0.068232 | 0.068232 | 0.068232 | 0.0 | 0.16 Comm | 0.63639 | 0.63639 | 0.63639 | 0.0 | 1.49 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.0030024 | 0.0030024 | 0.0030024 | 0.0 | 0.01 Other | | 1.911 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518789 -338.11729 -338.11729 -33.014016 89.991629 -17.854287 -171.17939 -338.11729 0 1518800 -338.11744 -338.11744 0.19960872 -4.6440114 15.874234 -10.631396 -338.11744 0 1518900 -338.11748 -338.11748 -1.359708 -2.358511 -1.1347451 -0.58586798 -338.11748 0 1519000 -338.11748 -338.11748 0.74318461 0.27311894 1.352518 0.6039169 -338.11748 0 1519100 -338.11748 -338.11748 0.36470361 0.67857635 0.23734785 0.17818664 -338.11748 0 1519200 -338.11748 -338.11748 0.10748684 0.33546117 0.020939948 -0.033940588 -338.11748 0 1519300 -338.11748 -338.11748 -0.0024618174 -0.0068150244 -0.04178828 0.041217852 -338.11748 0 1519400 -338.11748 -338.11748 0.029018096 0.015160865 0.04898934 0.022904082 -338.11748 0 1519500 -338.11748 -338.11748 0.028600804 0.062488102 -0.018559786 0.041874095 -338.11748 0 1519600 -338.11748 -338.11748 -0.032684581 -0.033253762 -0.038227465 -0.026572515 -338.11748 0 1519700 -338.11748 -338.11748 -0.0046568634 -0.0032282962 -0.0042313986 -0.0065108953 -338.11748 0 1519800 -338.11748 -338.11748 -0.00036168284 -0.00015148294 -0.00025619116 -0.00067737443 -338.11748 0 1519900 -338.11748 -338.11748 1.6209895e-09 1.1360133e-07 -7.7355498e-07 6.6481662e-07 -338.11748 0 1520000 -338.11748 -338.11748 4.580869e-09 7.9298524e-09 -3.6534869e-09 9.4662415e-09 -338.11748 0 1520028 -338.11748 -338.11748 3.4278993e-10 -7.5408934e-11 1.2742379e-09 -1.7045912e-10 -338.11748 0 Loop time of 48.2117 on 1 procs for 1239 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 = -338.117285453 -338.117483514 -338.117483514 Force two-norm initial, final = 0.238203 2.30788e-12 Force max component initial, final = 0.203611 1.51561e-12 Final line search alpha, max atom move = 1 1.51561e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.45 | 44.45 | 44.45 | 0.0 | 92.20 Neigh | 0.27224 | 0.27224 | 0.27224 | 0.0 | 0.56 Comm | 0.97219 | 0.97219 | 0.97219 | 0.0 | 2.02 Output | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.04 Modify | 0.0033128 | 0.0033128 | 0.0033128 | 0.0 | 0.01 Other | | 2.493 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520028 -338.16052 -338.16052 -56.497088 157.23193 -30.705658 -296.01753 -338.16052 0 1520100 -338.16108 -338.16108 -16.115058 -22.78803 -20.126318 -5.4308255 -338.16108 0 1520200 -338.16111 -338.16111 -4.0522482 -2.1045089 -5.7560596 -4.296176 -338.16111 0 1520300 -338.16111 -338.16111 -0.56118535 -1.1259131 -0.59817119 0.040528256 -338.16111 0 1520400 -338.16111 -338.16111 0.35947543 0.99007492 0.02580678 0.062544602 -338.16111 0 1520500 -338.16111 -338.16111 -0.16599368 -0.0020358308 -0.30711952 -0.18882569 -338.16111 0 1520563 -338.16111 -338.16111 0.046793614 -0.014971275 0.027458804 0.12789331 -338.16111 0 Loop time of 21.5829 on 1 procs for 535 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 = -338.160522128 -338.161107216 -338.161107216 Force two-norm initial, final = 0.412536 0.000182303 Force max component initial, final = 0.35208 0.000152124 Final line search alpha, max atom move = 1 0.000152124 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 89.30 Neigh | 0.92301 | 0.92301 | 0.92301 | 0.0 | 4.28 Comm | 0.48362 | 0.48362 | 0.48362 | 0.0 | 2.24 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.901 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520563 -338.22094 -338.22094 -78.352462 218.01135 -42.870394 -410.19834 -338.22094 0 1520600 -338.22194 -338.22194 -16.168434 -64.542322 2.9606177 13.076402 -338.22194 0 1520700 -338.22206 -338.22206 -1.5106589 -7.7939895 -6.8557415 10.117754 -338.22206 0 1520800 -338.22207 -338.22207 0.94483251 1.4887021 0.46732181 0.87847367 -338.22207 0 1520900 -338.22207 -338.22207 -0.070749713 -0.3832271 -0.21031352 0.38129148 -338.22207 0 1521000 -338.22207 -338.22207 0.0040542636 0.0058494327 0.056892328 -0.05057897 -338.22207 0 1521086 -338.22207 -338.22207 0.0043969199 0.028127666 0.00013824514 -0.015075152 -338.22207 0 Loop time of 21.7156 on 1 procs for 523 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 = -338.220936407 -338.222068472 -338.222068472 Force two-norm initial, final = 0.571636 3.8577e-05 Force max component initial, final = 0.487837 3.34414e-05 Final line search alpha, max atom move = 1 3.34414e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 87.64 Neigh | 1.3462 | 1.3462 | 1.3462 | 0.0 | 6.20 Comm | 0.3183 | 0.3183 | 0.3183 | 0.0 | 1.47 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.10 Other | | 0.9965 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521086 -338.29639 -338.29639 -96.10376 269.4734 -52.037603 -505.74707 -338.29639 0 1521100 -338.29784 -338.29784 155.44826 143.56567 174.50039 148.2787 -338.29784 0 1521200 -338.29813 -338.29813 -0.061282219 7.2237223 -4.4392551 -2.9683138 -338.29813 0 1521300 -338.29814 -338.29814 -1.4230725 -1.1528898 -1.2177994 -1.8985282 -338.29814 0 1521400 -338.29814 -338.29814 -0.82613433 -1.1032528 -0.5244986 -0.85065158 -338.29814 0 1521500 -338.29814 -338.29814 -0.05365672 -0.066117393 -0.15258995 0.057737182 -338.29814 0 1521600 -338.29814 -338.29814 -0.0067783106 -0.035832012 -0.073007723 0.088504803 -338.29814 0 1521700 -338.29814 -338.29814 0.025166939 0.094830268 0.03036675 -0.0496962 -338.29814 0 1521800 -338.29814 -338.29814 0.028341825 0.023974177 0.014755123 0.046296174 -338.29814 0 1521900 -338.29814 -338.29814 -0.026153149 -0.0076510769 -0.032059312 -0.038749058 -338.29814 0 1521970 -338.29814 -338.29814 -0.012033143 -0.051492136 0.004578587 0.01081412 -338.29814 0 Loop time of 33.7735 on 1 procs for 884 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 = -338.29639182 -338.298142965 -338.298142965 Force two-norm initial, final = 0.705127 7.20798e-05 Force max component initial, final = 0.601389 6.12068e-05 Final line search alpha, max atom move = 1 6.12068e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.885 | 30.885 | 30.885 | 0.0 | 91.45 Neigh | 0.68001 | 0.68001 | 0.68001 | 0.0 | 2.01 Comm | 0.61278 | 0.61278 | 0.61278 | 0.0 | 1.81 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.01 Other | | 1.592 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521970 -338.38381 -338.38381 -109.51216 305.83071 -58.053234 -576.31395 -338.38381 0 1522000 -338.3859 -338.3859 15.002771 18.089682 12.511745 14.406884 -338.3859 0 1522100 -338.38612 -338.38612 1.198264 -6.189333 5.4477818 4.3363431 -338.38612 0 1522200 -338.38614 -338.38614 1.3374161 1.8404634 -0.31820961 2.4899945 -338.38614 0 1522300 -338.38614 -338.38614 1.3365152 0.87715728 1.7429379 1.3894506 -338.38614 0 1522400 -338.38614 -338.38614 -0.0021053105 -0.16236004 -0.015090623 0.17113473 -338.38614 0 1522500 -338.38614 -338.38614 -0.089822666 -0.13276642 -0.19219848 0.055496895 -338.38614 0 1522600 -338.38614 -338.38614 0.01514935 0.016664133 0.032091564 -0.0033076467 -338.38614 0 1522700 -338.38614 -338.38614 0.0015267569 0.0016768029 0.0019042895 0.00099917836 -338.38614 0 1522800 -338.38614 -338.38614 0.00027131795 0.00015435414 0.00037361969 0.00028598001 -338.38614 0 1522859 -338.38614 -338.38614 -3.6000243e-05 -0.00036698775 -0.00013803785 0.00039702487 -338.38614 0 Loop time of 33.3708 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.383805479 -338.386137806 -338.386137806 Force two-norm initial, final = 0.802956 6.89251e-07 Force max component initial, final = 0.685188 4.72096e-07 Final line search alpha, max atom move = 1 4.72096e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.26 | 30.26 | 30.26 | 0.0 | 90.68 Neigh | 0.8844 | 0.8844 | 0.8844 | 0.0 | 2.65 Comm | 0.75782 | 0.75782 | 0.75782 | 0.0 | 2.27 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 0.01 Other | | 1.466 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1522859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522859 -338.47902 -338.47902 -119.88411 323.53079 -60.881793 -622.30131 -338.47902 0 1522900 -338.48163 -338.48163 73.452293 40.259396 57.303611 122.79387 -338.48163 0 1523000 -338.48177 -338.48177 0.73977561 -2.8335514 -1.7921897 6.845068 -338.48177 0 1523100 -338.48178 -338.48178 0.89131656 2.2057956 2.2929101 -1.824756 -338.48178 0 1523200 -338.48178 -338.48178 0.39170559 -0.11230571 0.98896295 0.29845952 -338.48178 0 1523300 -338.48178 -338.48178 0.31954558 -0.043633217 0.29800895 0.70426099 -338.48178 0 1523400 -338.48178 -338.48178 0.19067788 0.35369112 0.087109304 0.1312332 -338.48178 0 1523500 -338.48178 -338.48178 -0.0163888 -0.087204326 -0.12056608 0.15860401 -338.48178 0 1523600 -338.48178 -338.48178 0.015946187 0.02759089 0.003808728 0.016438945 -338.48178 0 1523700 -338.48178 -338.48178 -0.076066951 -0.086885124 -0.081196479 -0.06011925 -338.48178 0 1523800 -338.48178 -338.48178 -0.0056394416 -0.0085889086 -0.004819654 -0.0035097622 -338.48178 0 1523900 -338.48178 -338.48178 -0.0031020864 -0.0029135011 -0.0016619539 -0.0047308042 -338.48178 0 1524000 -338.48178 -338.48178 -0.0043151978 -0.0060902084 -0.0050914959 -0.0017638892 -338.48178 0 1524061 -338.48178 -338.48178 -0.00022228038 0.001822133 0.0019713543 -0.0044603285 -338.48178 0 Loop time of 45.2324 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.479018275 -338.481781996 -338.481781996 Force two-norm initial, final = 0.863175 6.25109e-06 Force max component initial, final = 0.739727 5.30276e-06 Final line search alpha, max atom move = 1 5.30276e-06 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.14 | 41.14 | 41.14 | 0.0 | 90.95 Neigh | 1.2423 | 1.2423 | 1.2423 | 0.0 | 2.75 Comm | 0.72988 | 0.72988 | 0.72988 | 0.0 | 1.61 Output | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.00 Modify | 0.0031447 | 0.0031447 | 0.0031447 | 0.0 | 0.01 Other | | 2.117 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1524061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524061 -338.57672 -338.57672 -119.17513 327.37666 -58.92043 -625.98163 -338.57672 0 1524100 -338.57934 -338.57934 -44.921814 31.050915 -179.59477 13.778407 -338.57934 0 1524200 -338.5796 -338.5796 2.7904679 2.7867515 -0.42097988 6.0056321 -338.5796 0 1524300 -338.57961 -338.57961 1.516228 -1.3308601 3.3245563 2.5549877 -338.57961 0 1524400 -338.57961 -338.57961 -0.16043199 -0.68930463 -0.83146959 1.0394782 -338.57961 0 1524500 -338.57961 -338.57961 -0.22866057 -0.31917013 -0.20999722 -0.15681436 -338.57961 0 1524600 -338.57961 -338.57961 0.025249494 -0.27855495 0.2107715 0.14353193 -338.57961 0 1524700 -338.57961 -338.57961 0.034002609 0.13251846 -0.066401007 0.035890376 -338.57961 0 1524800 -338.57961 -338.57961 0.0072160671 0.026361494 0.010997893 -0.015711185 -338.57961 0 1524900 -338.57961 -338.57961 1.5155618e-05 0.0063635861 0.00014912533 -0.0064672446 -338.57961 0 1525000 -338.57961 -338.57961 -0.0031551155 0.0011320815 -0.00093170224 -0.0096657259 -338.57961 0 1525100 -338.57961 -338.57961 -0.0015306831 -0.0021005851 -0.0037014478 0.0012099836 -338.57961 0 1525144 -338.57961 -338.57961 -0.0010607156 -0.0068050921 0.0045666417 -0.00094369641 -338.57961 0 Loop time of 41.0459 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.576716495 -338.579606792 -338.579606792 Force two-norm initial, final = 0.869557 1.00926e-05 Force max component initial, final = 0.743943 8.08343e-06 Final line search alpha, max atom move = 1 8.08343e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.442 | 37.442 | 37.442 | 0.0 | 91.22 Neigh | 1.1403 | 1.1403 | 1.1403 | 0.0 | 2.78 Comm | 0.79518 | 0.79518 | 0.79518 | 0.0 | 1.94 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.00 Modify | 0.0028515 | 0.0028515 | 0.0028515 | 0.0 | 0.01 Other | | 1.664 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 1525144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525144 -338.67043 -338.67043 -114.67771 303.55567 -53.331185 -594.25762 -338.67043 0 1525200 -338.67295 -338.67295 -7.9288053 -44.986872 22.789311 -1.5888551 -338.67295 0 1525300 -338.67309 -338.67309 3.1853883 9.2471384 -3.6941927 4.0032193 -338.67309 0 1525400 -338.67309 -338.67309 -0.99858047 -2.6289772 -0.8802845 0.51352026 -338.67309 0 1525500 -338.67309 -338.67309 -0.28425962 0.7387761 -1.0674 -0.52415493 -338.67309 0 1525600 -338.67309 -338.67309 0.0050946968 -0.46568157 0.25128345 0.22968221 -338.67309 0 1525700 -338.67309 -338.67309 0.050301935 0.060559132 -0.0087943038 0.099140979 -338.67309 0 1525800 -338.67309 -338.67309 -0.0076580328 -0.023517179 0.0071524284 -0.0066093478 -338.67309 0 1525900 -338.67309 -338.67309 -0.002667533 -0.0029406923 -0.0028788112 -0.0021830954 -338.67309 0 1526000 -338.67309 -338.67309 1.3386863e-08 -4.4855362e-08 -6.3868643e-08 1.4888459e-07 -338.67309 0 1526094 -338.67309 -338.67309 -1.1780519e-08 -9.9972405e-09 -1.413949e-08 -1.1204828e-08 -338.67309 0 Loop time of 35.9482 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.670433592 -338.673091551 -338.673091551 Force two-norm initial, final = 0.821544 2.84296e-11 Force max component initial, final = 0.706104 1.67997e-11 Final line search alpha, max atom move = 1 1.67997e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.717 | 32.717 | 32.717 | 0.0 | 91.01 Neigh | 0.84742 | 0.84742 | 0.84742 | 0.0 | 2.36 Comm | 0.81883 | 0.81883 | 0.81883 | 0.0 | 2.28 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.06 Other | | 1.541 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526094 -338.75292 -338.75292 -98.807138 257.83692 -39.939219 -514.31911 -338.75292 0 1526100 -338.75424 -338.75424 -72.58863 -110.81649 -46.766768 -60.182632 -338.75424 0 1526200 -338.75495 -338.75495 -2.8917126 -0.47525801 -9.12807 0.92819011 -338.75495 0 1526300 -338.75497 -338.75497 -0.41152429 -3.3182332 1.6615438 0.4221165 -338.75497 0 1526400 -338.75498 -338.75498 0.48496447 1.1396499 0.84550772 -0.53026424 -338.75498 0 1526500 -338.75498 -338.75498 -0.024942832 0.27103526 -0.26390995 -0.081953809 -338.75498 0 1526600 -338.75498 -338.75498 -0.0068844461 -0.12124884 0.1511025 -0.050507002 -338.75498 0 1526700 -338.75498 -338.75498 0.013422116 -0.047432945 0.058931355 0.028767938 -338.75498 0 1526800 -338.75498 -338.75498 0.0091326108 0.007838975 0.014359433 0.0051994243 -338.75498 0 1526887 -338.75498 -338.75498 4.5560783e-06 -0.0003258547 -0.0002279541 0.00056747704 -338.75498 0 Loop time of 30.7846 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.752918526 -338.754975439 -338.754975439 Force two-norm initial, final = 0.708429 8.80191e-07 Force max component initial, final = 0.611009 6.74275e-07 Final line search alpha, max atom move = 1 6.74275e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.318 | 27.318 | 27.318 | 0.0 | 88.74 Neigh | 1.543 | 1.543 | 1.543 | 0.0 | 5.01 Comm | 0.55108 | 0.55108 | 0.55108 | 0.0 | 1.79 Output | 0.020917 | 0.020917 | 0.020917 | 0.0 | 0.07 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.07 Other | | 1.33 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 128 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 : 1526887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526887 -338.81683 -338.81683 -74.474487 190.8568 -20.718022 -393.56224 -338.81683 0 1526900 -338.81778 -338.81778 -15.302959 6.6656679 -56.963197 4.3886516 -338.81778 0 1527000 -338.81805 -338.81805 -3.1133514 -7.6378495 2.7170519 -4.4192566 -338.81805 0 1527100 -338.81806 -338.81806 -0.40314209 -0.44319935 -0.21211052 -0.55411639 -338.81806 0 1527200 -338.81806 -338.81806 -0.0026050831 -0.088638475 -0.013275781 0.094099007 -338.81806 0 1527263 -338.81806 -338.81806 0.0036899023 0.047889408 -0.047059299 0.010239598 -338.81806 0 Loop time of 14.5415 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.816830521 -338.818059956 -338.818059956 Force two-norm initial, final = 0.538528 9.21577e-05 Force max component initial, final = 0.467478 5.68654e-05 Final line search alpha, max atom move = 1 5.68654e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 89.42 Neigh | 0.62758 | 0.62758 | 0.62758 | 0.0 | 4.32 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 1.16 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.7419 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1527263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527263 -338.85579 -338.85579 -45.861311 99.795167 2.1583689 -239.53747 -338.85579 0 1527300 -338.8562 -338.8562 -9.3741614 -15.701473 -1.5065115 -10.914499 -338.8562 0 1527400 -338.85625 -338.85625 -0.079919705 -5.8989607 4.3799235 1.279278 -338.85625 0 1527500 -338.85625 -338.85625 0.30862721 -0.2829099 0.28371376 0.92507776 -338.85625 0 1527600 -338.85625 -338.85625 -0.83893321 -0.63523746 -0.75692385 -1.1246383 -338.85625 0 1527700 -338.85625 -338.85625 0.007547157 0.053376938 -0.028939438 -0.0017960286 -338.85625 0 1527800 -338.85625 -338.85625 -0.0002051651 -0.0054560174 -0.00089606054 0.0057365826 -338.85625 0 1527842 -338.85625 -338.85625 0.0071043757 -0.0026817882 0.014402868 0.0095920476 -338.85625 0 Loop time of 22.1187 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 = -338.855788977 -338.856254144 -338.856254144 Force two-norm initial, final = 0.319996 2.15009e-05 Force max component initial, final = 0.284494 1.71053e-05 Final line search alpha, max atom move = 1 1.71053e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.745 | 19.745 | 19.745 | 0.0 | 89.27 Neigh | 0.78745 | 0.78745 | 0.78745 | 0.0 | 3.56 Comm | 0.52618 | 0.52618 | 0.52618 | 0.0 | 2.38 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 1.058 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1527842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527842 -338.86574 -338.86574 -11.012485 -2.1777028 28.116822 -58.976574 -338.86574 0 1527900 -338.86578 -338.86578 -2.6969923 -3.42679 1.5255081 -6.189695 -338.86578 0 1528000 -338.86578 -338.86578 -0.13870798 -2.5737059 0.43882718 1.7187548 -338.86578 0 1528100 -338.86579 -338.86579 -0.52093289 -1.3788569 0.38240199 -0.5663438 -338.86579 0 1528200 -338.86579 -338.86579 0.41276105 0.18233899 0.37926955 0.6766746 -338.86579 0 1528300 -338.86579 -338.86579 0.12321213 0.058946463 0.14904185 0.16164807 -338.86579 0 1528400 -338.86579 -338.86579 0.00080306441 -0.00090341992 0.0022356915 0.0010769217 -338.86579 0 1528500 -338.86579 -338.86579 -1.4565468e-07 -7.9009612e-08 -5.1262998e-07 1.5467555e-07 -338.86579 0 1528592 -338.86579 -338.86579 2.6677202e-09 2.2608896e-09 -2.3312786e-09 8.0735495e-09 -338.86579 0 Loop time of 27.9077 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865738125 -338.865786039 -338.865786039 Force two-norm initial, final = 0.0825091 1.19518e-11 Force max component initial, final = 0.0700405 9.58835e-12 Final line search alpha, max atom move = 1 9.58835e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.825 | 25.825 | 25.825 | 0.0 | 92.54 Neigh | 0.26243 | 0.26243 | 0.26243 | 0.0 | 0.94 Comm | 0.49433 | 0.49433 | 0.49433 | 0.0 | 1.77 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.324 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1528592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528592 -338.84594 -338.84594 23.852571 -107.56518 53.051517 126.07137 -338.84594 0 1528600 -338.84605 -338.84605 -6.435953 -23.430903 18.252226 -14.129182 -338.84605 0 1528700 -338.84608 -338.84608 -0.67176278 0.49017981 1.8559327 -4.3614009 -338.84608 0 1528800 -338.84609 -338.84609 -0.11686364 0.88932533 -0.69156946 -0.5483468 -338.84609 0 1528900 -338.84609 -338.84609 0.62767403 0.73984435 -0.65957081 1.8027485 -338.84609 0 1529000 -338.84609 -338.84609 0.21443047 0.68920814 -0.11688761 0.070970889 -338.84609 0 1529100 -338.84609 -338.84609 -0.0082213522 0.07572574 -0.035054201 -0.065335596 -338.84609 0 1529200 -338.84609 -338.84609 -0.0019617692 -0.054314906 0.024932721 0.023496877 -338.84609 0 1529300 -338.84609 -338.84609 0.0092982965 0.0037004142 -0.0031817399 0.027376215 -338.84609 0 1529370 -338.84609 -338.84609 4.0783532e-05 -2.9227274e-07 4.5842173e-06 0.00011805865 -338.84609 0 Loop time of 28.8588 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.845936574 -338.846086656 -338.846086656 Force two-norm initial, final = 0.212214 1.45294e-07 Force max component initial, final = 0.14972 1.40198e-07 Final line search alpha, max atom move = 1 1.40198e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.434 | 26.434 | 26.434 | 0.0 | 91.60 Neigh | 0.24262 | 0.24262 | 0.24262 | 0.0 | 0.84 Comm | 0.51751 | 0.51751 | 0.51751 | 0.0 | 1.79 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 0.01 Other | | 1.663 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529370 -338.79928 -338.79928 56.693853 -201.41435 75.185348 296.31056 -338.79928 0 1529400 -338.79994 -338.79994 11.995763 -18.41306 26.758398 27.641952 -338.79994 0 1529500 -338.79999 -338.79999 2.1053145 4.4301907 1.8085829 0.077169944 -338.79999 0 1529600 -338.79999 -338.79999 -0.67645796 -0.76722873 0.093266352 -1.3554115 -338.79999 0 1529700 -338.79999 -338.79999 0.26437399 -0.058114221 0.90388627 -0.052650069 -338.79999 0 1529800 -338.79999 -338.79999 -0.0049802208 -0.144509 -0.25679435 0.38636268 -338.79999 0 1529900 -338.79999 -338.79999 -0.13172566 -0.16168278 -0.16072756 -0.072766652 -338.79999 0 1530000 -338.79999 -338.79999 0.16635879 0.16955945 0.15140796 0.17810896 -338.79999 0 1530100 -338.79999 -338.79999 -0.0012892845 0.038043195 -0.026822435 -0.015088613 -338.79999 0 1530200 -338.79999 -338.79999 0.00053299715 0.0016804728 -0.00046091665 0.00037943527 -338.79999 0 1530300 -338.79999 -338.79999 4.8963695e-07 2.1677359e-06 -7.201903e-07 2.1365256e-08 -338.79999 0 1530337 -338.79999 -338.79999 1.8172473e-07 1.3154598e-06 -4.6662231e-07 -3.0366326e-07 -338.79999 0 Loop time of 36.0815 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.799280759 -338.799988541 -338.799988541 Force two-norm initial, final = 0.447616 1.85211e-09 Force max component initial, final = 0.351905 1.56272e-09 Final line search alpha, max atom move = 1 1.56272e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.298 | 33.298 | 33.298 | 0.0 | 92.29 Neigh | 0.56973 | 0.56973 | 0.56973 | 0.0 | 1.58 Comm | 0.56712 | 0.56712 | 0.56712 | 0.0 | 1.57 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 0.01 Other | | 1.644 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530337 -338.73148 -338.73148 83.632583 -277.27101 91.630046 436.53871 -338.73148 0 1530400 -338.7329 -338.7329 -4.8643178 0.47395144 -40.321714 25.254809 -338.7329 0 1530500 -338.73294 -338.73294 0.056249075 -0.13529066 -0.41883046 0.72286835 -338.73294 0 1530600 -338.73294 -338.73294 0.30862388 0.21524158 0.80811113 -0.097481085 -338.73294 0 1530700 -338.73294 -338.73294 -0.18927072 -0.43618005 -0.030378951 -0.10125314 -338.73294 0 1530800 -338.73294 -338.73294 0.025593766 0.054146334 -2.9934074e-06 0.022637957 -338.73294 0 1530900 -338.73294 -338.73294 -0.0021985819 0.0019747273 -0.006540575 -0.002029898 -338.73294 0 1531000 -338.73294 -338.73294 -0.0096069581 -0.020709967 -0.017019914 0.0089090064 -338.73294 0 1531100 -338.73294 -338.73294 8.6434955e-05 0.00017728277 0.00019527508 -0.00011325299 -338.73294 0 1531164 -338.73294 -338.73294 -1.1875518e-06 -1.9243962e-06 -2.0308756e-06 3.9261649e-07 -338.73294 0 Loop time of 30.9305 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.731484445 -338.732942414 -338.732942414 Force two-norm initial, final = 0.642671 3.38838e-09 Force max component initial, final = 0.518485 2.41208e-09 Final line search alpha, max atom move = 1 2.41208e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.083 | 28.083 | 28.083 | 0.0 | 90.79 Neigh | 0.69416 | 0.69416 | 0.69416 | 0.0 | 2.24 Comm | 0.61725 | 0.61725 | 0.61725 | 0.0 | 2.00 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0021276 | 0.0021276 | 0.0021276 | 0.0 | 0.01 Other | | 1.534 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1531164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531164 -338.64982 -338.64982 103.86758 -327.27409 102.8851 535.99173 -338.64982 0 1531200 -338.65178 -338.65178 3.9719836 -3.3480009 4.2724875 10.991464 -338.65178 0 1531300 -338.65193 -338.65193 1.0591991 2.876839 1.9850994 -1.6843409 -338.65193 0 1531400 -338.65193 -338.65193 0.19574835 0.22058981 -0.043904968 0.4105602 -338.65193 0 1531500 -338.65193 -338.65193 0.0024726425 -0.14896647 0.0080041978 0.1483802 -338.65193 0 1531600 -338.65193 -338.65193 0.0068588236 -0.024812951 -0.096081858 0.14147128 -338.65193 0 1531700 -338.65193 -338.65193 -0.051887766 -0.095810126 -0.027366466 -0.032486705 -338.65193 0 1531797 -338.65193 -338.65193 -0.060158731 -0.037650154 -0.06597077 -0.07685527 -338.65193 0 Loop time of 23.8935 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.649823901 -338.651934249 -338.651934249 Force two-norm initial, final = 0.778856 0.000130008 Force max component initial, final = 0.636686 9.12802e-05 Final line search alpha, max atom move = 1 9.12802e-05 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.566 | 21.566 | 21.566 | 0.0 | 90.26 Neigh | 0.72809 | 0.72809 | 0.72809 | 0.0 | 3.05 Comm | 0.56039 | 0.56039 | 0.56039 | 0.0 | 2.35 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.042392 | 0.042392 | 0.042392 | 0.0 | 0.18 Other | | 0.996 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1531797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531797 -338.56182 -338.56182 112.83505 -352.88861 106.38885 585.0049 -338.56182 0 1531800 -338.56233 -338.56233 -124.34364 134.51707 -586.67522 79.127228 -338.56233 0 1531900 -338.56425 -338.56425 -4.236168 -1.2876328 -7.6747758 -3.7460953 -338.56425 0 1532000 -338.56427 -338.56427 0.50600228 0.413758 1.0884781 0.015770713 -338.56427 0 1532100 -338.56427 -338.56427 0.28262066 0.0821203 0.59549134 0.17025032 -338.56427 0 1532200 -338.56427 -338.56427 0.15542115 0.41083604 -0.33673646 0.39216389 -338.56427 0 1532300 -338.56427 -338.56427 -0.00043981278 -0.0037799046 0.0017744138 0.00068605243 -338.56427 0 1532400 -338.56427 -338.56427 -0.00069572 -0.0018208681 -0.00094276969 0.00067647776 -338.56427 0 1532500 -338.56427 -338.56427 -0.00023973246 -0.00015233944 -0.00042841304 -0.00013844489 -338.56427 0 1532600 -338.56427 -338.56427 2.0575219e-08 3.4576098e-08 2.3579247e-08 3.5703116e-09 -338.56427 0 1532622 -338.56427 -338.56427 -5.3990316e-10 -5.2224656e-10 9.107735e-10 -2.0082364e-09 -338.56427 0 Loop time of 31.0586 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.561819311 -338.564266714 -338.564266714 Force two-norm initial, final = 0.84633 5.07421e-12 Force max component initial, final = 0.695024 2.38551e-12 Final line search alpha, max atom move = 1 2.38551e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.075 | 28.075 | 28.075 | 0.0 | 90.39 Neigh | 1.045 | 1.045 | 1.045 | 0.0 | 3.36 Comm | 0.49024 | 0.49024 | 0.49024 | 0.0 | 1.58 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.06 Other | | 1.43 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1532622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532622 -338.47428 -338.47428 113.84051 -351.71076 102.92099 590.31131 -338.47428 0 1532700 -338.47665 -338.47665 -15.312704 -9.6885116 -15.494858 -20.754743 -338.47665 0 1532800 -338.4767 -338.4767 1.2412822 1.9838041 2.8551288 -1.1150863 -338.4767 0 1532900 -338.4767 -338.4767 0.64721005 -0.11715506 0.77565259 1.2831326 -338.4767 0 1533000 -338.4767 -338.4767 0.7020598 1.3589242 0.90515959 -0.15790442 -338.4767 0 1533100 -338.4767 -338.4767 -0.08014145 -0.26971143 -0.090734294 0.12002137 -338.4767 0 1533200 -338.4767 -338.4767 -0.025066072 -0.030081109 0.028722507 -0.073839615 -338.4767 0 1533256 -338.4767 -338.4767 0.057494418 0.066547219 0.069789079 0.036146955 -338.4767 0 Loop time of 24.9693 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 = -338.474276461 -338.476704074 -338.476704074 Force two-norm initial, final = 0.850401 0.000123119 Force max component initial, final = 0.701447 8.29309e-05 Final line search alpha, max atom move = 1 8.29309e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 86.29 Neigh | 1.7481 | 1.7481 | 1.7481 | 0.0 | 7.00 Comm | 0.62154 | 0.62154 | 0.62154 | 0.0 | 2.49 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.07 Other | | 1.035 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533256 -338.39294 -338.39294 105.42733 -328.9793 92.928186 552.33311 -338.39294 0 1533300 -338.39494 -338.39494 4.8583602 0.38403192 -1.8217618 16.01281 -338.39494 0 1533400 -338.39502 -338.39502 -5.784831 -4.417211 -4.1638783 -8.7734036 -338.39502 0 1533500 -338.39504 -338.39504 -0.078371092 0.86344596 0.22876898 -1.3273282 -338.39504 0 1533600 -338.39504 -338.39504 -0.34414063 0.19775439 -0.18424608 -1.0459302 -338.39504 0 1533700 -338.39504 -338.39504 0.042932992 0.076788179 -0.27959924 0.33161003 -338.39504 0 1533800 -338.39504 -338.39504 -0.16673944 -0.20826702 -0.12656207 -0.16538924 -338.39504 0 1533900 -338.39504 -338.39504 0.016783409 0.037791491 0.038002976 -0.025444239 -338.39504 0 1534000 -338.39504 -338.39504 0.043913401 0.09035476 0.070492721 -0.029107279 -338.39504 0 1534100 -338.39504 -338.39504 0.0056180482 0.0098734807 0.013274972 -0.0062943082 -338.39504 0 1534200 -338.39504 -338.39504 -0.00022240214 0.0013021072 0.0048472622 -0.0068165759 -338.39504 0 1534300 -338.39504 -338.39504 -0.0035177055 -0.0039682368 0.01038696 -0.01697184 -338.39504 0 1534400 -338.39504 -338.39504 -1.4267856e-06 4.2782591e-06 1.1723472e-05 -2.0282088e-05 -338.39504 0 1534471 -338.39504 -338.39504 -4.9012675e-07 -7.0764889e-07 -3.5418693e-07 -4.0854441e-07 -338.39504 0 Loop time of 45.6957 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.392942564 -338.395036864 -338.395036864 Force two-norm initial, final = 0.79508 1.06541e-09 Force max component initial, final = 0.656435 8.4139e-10 Final line search alpha, max atom move = 1 8.4139e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.496 | 41.496 | 41.496 | 0.0 | 90.81 Neigh | 1.2301 | 1.2301 | 1.2301 | 0.0 | 2.69 Comm | 0.87656 | 0.87656 | 0.87656 | 0.0 | 1.92 Output | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.00 Modify | 0.0031936 | 0.0031936 | 0.0031936 | 0.0 | 0.01 Other | | 2.089 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1534471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534471 -338.32227 -338.32227 92.804028 -285.30753 79.820778 483.89884 -338.32227 0 1534500 -338.32372 -338.32372 8.8265898 -5.7449257 3.2750756 28.949619 -338.32372 0 1534600 -338.32385 -338.32385 1.780728 10.056469 1.3410571 -6.0553418 -338.32385 0 1534700 -338.32385 -338.32385 -0.5360654 -0.58246539 -1.0107922 -0.014938604 -338.32385 0 1534800 -338.32385 -338.32385 -0.0097223379 -0.09926719 0.32477183 -0.25467165 -338.32385 0 1534900 -338.32385 -338.32385 0.03962706 0.043461328 0.029038679 0.046381174 -338.32385 0 1535000 -338.32385 -338.32385 0.0730462 0.022458927 0.096398348 0.10028133 -338.32385 0 1535100 -338.32385 -338.32385 0.025514165 0.020826846 0.026616211 0.029099438 -338.32385 0 1535200 -338.32385 -338.32385 0.027037969 0.027834138 0.01540852 0.03787125 -338.32385 0 1535300 -338.32385 -338.32385 2.9901108e-05 -0.00027074481 0.00016855957 0.00019188856 -338.32385 0 1535338 -338.32385 -338.32385 -0.0003884854 -7.935915e-05 -0.00025071244 -0.00083538462 -338.32385 0 Loop time of 32.2434 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.322269836 -338.323853303 -338.323853303 Force two-norm initial, final = 0.694504 1.09409e-06 Force max component initial, final = 0.575199 9.9289e-07 Final line search alpha, max atom move = 1 9.9289e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.519 | 29.519 | 29.519 | 0.0 | 91.55 Neigh | 0.61931 | 0.61931 | 0.61931 | 0.0 | 1.92 Comm | 0.49489 | 0.49489 | 0.49489 | 0.0 | 1.53 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 0.01 Other | | 1.608 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535338 -338.26564 -338.26564 74.33924 -230.42207 63.295896 390.1439 -338.26564 0 1535400 -338.26661 -338.26661 7.6503871 0.0047218668 13.52114 9.4252993 -338.26661 0 1535500 -338.26666 -338.26666 -0.051633088 -0.88065759 0.07740621 0.64835211 -338.26666 0 1535600 -338.26666 -338.26666 -0.34309935 -0.88214018 -0.37196397 0.2248061 -338.26666 0 1535700 -338.26666 -338.26666 0.0098604463 0.10893234 -0.053769919 -0.025581078 -338.26666 0 1535800 -338.26666 -338.26666 0.090207634 0.10799139 0.10967606 0.052955457 -338.26666 0 1535900 -338.26666 -338.26666 -0.049439079 0.038031103 -0.026732367 -0.15961597 -338.26666 0 1536000 -338.26666 -338.26666 -0.030191811 -0.020859981 -0.041012027 -0.028703426 -338.26666 0 1536098 -338.26666 -338.26666 0.00038709793 0.00044147634 0.0021986879 -0.0014788704 -338.26666 0 Loop time of 28.5227 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.265637004 -338.266656784 -338.266656784 Force two-norm initial, final = 0.559965 5.58867e-06 Force max component initial, final = 0.463825 2.61403e-06 Final line search alpha, max atom move = 1 2.61403e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.902 | 25.902 | 25.902 | 0.0 | 90.81 Neigh | 0.79555 | 0.79555 | 0.79555 | 0.0 | 2.79 Comm | 0.51765 | 0.51765 | 0.51765 | 0.0 | 1.81 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.01 Other | | 1.305 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536098 -338.22536 -338.22536 52.843984 -164.13325 43.778026 278.88717 -338.22536 0 1536100 -338.22542 -338.22542 48.589538 81.422583 47.316591 17.02944 -338.22542 0 1536200 -338.22587 -338.22587 0.94803841 -4.5619833 -0.71916145 8.12526 -338.22587 0 1536300 -338.22588 -338.22588 2.8940382 -0.07872715 3.6433047 5.117537 -338.22588 0 1536400 -338.22588 -338.22588 0.6710395 0.39370665 0.069622239 1.5497896 -338.22588 0 1536500 -338.22588 -338.22588 0.067354545 0.17072942 0.0001179293 0.031216281 -338.22588 0 1536600 -338.22588 -338.22588 -0.010328422 -0.0047333699 0.0086023162 -0.034854211 -338.22588 0 1536700 -338.22588 -338.22588 -0.015388689 0.19966644 -0.19436257 -0.051469935 -338.22588 0 1536800 -338.22588 -338.22588 -0.0028419759 -0.0028450667 -0.0031148475 -0.0025660136 -338.22588 0 1536865 -338.22588 -338.22588 -0.00028145928 -0.0038850697 0.0054427201 -0.0024020283 -338.22588 0 Loop time of 29.6122 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.225357555 -338.225878625 -338.225878625 Force two-norm initial, final = 0.399698 9.75973e-06 Force max component initial, final = 0.331598 6.4716e-06 Final line search alpha, max atom move = 1 6.4716e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.208 | 26.208 | 26.208 | 0.0 | 88.50 Neigh | 1.5714 | 1.5714 | 1.5714 | 0.0 | 5.31 Comm | 0.57385 | 0.57385 | 0.57385 | 0.0 | 1.94 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022413 | 0.022413 | 0.022413 | 0.0 | 0.08 Other | | 1.236 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 138 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536865 -338.20294 -338.20294 27.586984 -93.495484 23.49731 152.75913 -338.20294 0 1536900 -338.20309 -338.20309 14.324293 27.14468 8.3830803 7.4451199 -338.20309 0 1537000 -338.20311 -338.20311 4.655452 5.5749682 7.0701822 1.3212055 -338.20311 0 1537100 -338.20311 -338.20311 -0.89964632 0.075612571 -0.73046768 -2.0440838 -338.20311 0 1537200 -338.20311 -338.20311 0.50355589 0.58139472 -0.34997189 1.2792449 -338.20311 0 1537300 -338.20311 -338.20311 -0.11282323 0.02725979 0.1346391 -0.50036858 -338.20311 0 1537400 -338.20311 -338.20311 0.034087947 0.12502838 0.089109968 -0.1118745 -338.20311 0 1537500 -338.20311 -338.20311 1.5009966e-05 0.00025779942 0.00016068807 -0.0003734576 -338.20311 0 1537600 -338.20311 -338.20311 -9.8743545e-06 5.6255492e-06 -4.28325e-06 -3.0965363e-05 -338.20311 0 1537700 -338.20311 -338.20311 3.0482433e-08 7.0274524e-08 3.7019961e-08 -1.5847186e-08 -338.20311 0 1537701 -338.20311 -338.20311 -6.0036409e-09 -5.6232414e-09 -4.1649612e-09 -8.22272e-09 -338.20311 0 Loop time of 31.0235 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.202941366 -338.203107222 -338.203107222 Force two-norm initial, final = 0.221395 2.85177e-11 Force max component initial, final = 0.181647 9.77752e-12 Final line search alpha, max atom move = 1 9.77752e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.504 | 28.504 | 28.504 | 0.0 | 91.88 Neigh | 0.73217 | 0.73217 | 0.73217 | 0.0 | 2.36 Comm | 0.53283 | 0.53283 | 0.53283 | 0.0 | 1.72 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 0.01 Other | | 1.252 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1537701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537701 -338.19917 -338.19917 4.2334442 -15.959675 3.2292678 25.430739 -338.19917 0 1537800 -338.19918 -338.19918 -0.11331295 1.1467415 -0.73641547 -0.75026487 -338.19918 0 1537900 -338.19918 -338.19918 0.35144179 -0.20742034 1.3635032 -0.10175746 -338.19918 0 1538000 -338.19918 -338.19918 -0.014649806 -0.067807861 -0.22467392 0.24853236 -338.19918 0 1538100 -338.19918 -338.19918 0.00095368031 -0.10101548 0.024030286 0.079846232 -338.19918 0 1538200 -338.19918 -338.19918 0.039174777 0.042586922 0.0066987018 0.068238706 -338.19918 0 1538300 -338.19918 -338.19918 0.012512673 0.018551437 0.017075728 0.0019108529 -338.19918 0 1538400 -338.19918 -338.19918 -9.8020104e-05 -0.00034304498 0.00024774321 -0.00019875855 -338.19918 0 1538456 -338.19918 -338.19918 -0.00011426643 -2.4785787e-05 -0.00018130713 -0.00013670635 -338.19918 0 Loop time of 27.512 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.199169449 -338.199182724 -338.199182724 Force two-norm initial, final = 0.0389852 3.64275e-07 Force max component initial, final = 0.0302417 2.15607e-07 Final line search alpha, max atom move = 1 2.15607e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.366 | 25.366 | 25.366 | 0.0 | 92.20 Neigh | 0.04836 | 0.04836 | 0.04836 | 0.0 | 0.18 Comm | 0.59083 | 0.59083 | 0.59083 | 0.0 | 2.15 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.01 Other | | 1.505 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1538456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538456 -338.21417 -338.21417 -19.296271 58.084764 -15.187112 -100.78647 -338.21417 0 1538500 -338.21424 -338.21424 3.789483 2.6409627 8.2269987 0.50048753 -338.21424 0 1538600 -338.21424 -338.21424 -0.52635288 -1.3264181 -0.61248619 0.35984566 -338.21424 0 1538700 -338.21424 -338.21424 0.54989659 0.11849206 0.13556337 1.3956343 -338.21424 0 1538800 -338.21424 -338.21424 0.074238259 -0.18171156 0.0089677063 0.39545864 -338.21424 0 1538900 -338.21424 -338.21424 -0.018881842 0.12254029 -0.15290544 -0.026280382 -338.21424 0 1539000 -338.21424 -338.21424 -0.01538029 -0.06626496 -0.027516289 0.047640378 -338.21424 0 1539040 -338.21424 -338.21424 -0.040676046 0.0011384394 -0.014567649 -0.10859893 -338.21424 0 Loop time of 21.6085 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 = -338.214166661 -338.214243651 -338.214243651 Force two-norm initial, final = 0.144162 0.0001404 Force max component initial, final = 0.119854 0.000129145 Final line search alpha, max atom move = 1 0.000129145 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 91.73 Neigh | 0.29427 | 0.29427 | 0.29427 | 0.0 | 1.36 Comm | 0.49329 | 0.49329 | 0.49329 | 0.0 | 2.28 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.9982 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1539040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539040 -338.24739 -338.24739 -43.269269 131.9733 -35.613918 -226.16719 -338.24739 0 1539100 -338.24773 -338.24773 11.752243 12.141416 18.073827 5.0414879 -338.24773 0 1539200 -338.24774 -338.24774 -0.10330482 -0.13623758 1.3877271 -1.5614039 -338.24774 0 1539300 -338.24774 -338.24774 0.84125863 1.3435642 1.3358002 -0.15558854 -338.24774 0 1539400 -338.24774 -338.24774 -0.41300538 -0.074055943 -1.0834463 -0.081513878 -338.24774 0 1539500 -338.24774 -338.24774 -0.015874224 -0.14138811 -0.017899213 0.11166465 -338.24774 0 1539600 -338.24774 -338.24774 -0.0058512941 0.035298013 -0.046807031 -0.0060448644 -338.24774 0 1539700 -338.24774 -338.24774 -0.010689682 0.0042395351 -0.025924388 -0.010384194 -338.24774 0 1539800 -338.24774 -338.24774 -0.013568254 -0.021639092 -0.011919735 -0.0071459343 -338.24774 0 1539900 -338.24774 -338.24774 0.00036713244 0.00029085963 0.00029866505 0.00051187264 -338.24774 0 1540000 -338.24774 -338.24774 1.4284803e-06 -6.0818188e-05 -3.1546694e-05 9.6650323e-05 -338.24774 0 1540100 -338.24774 -338.24774 1.1746427e-09 -7.1389829e-09 2.3544808e-08 -1.2881897e-08 -338.24774 0 1540144 -338.24774 -338.24774 1.0595523e-08 1.2565702e-08 1.5260053e-08 3.9608132e-09 -338.24774 0 Loop time of 40.6493 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.247386838 -338.247736004 -338.247736004 Force two-norm initial, final = 0.323471 2.72395e-11 Force max component initial, final = 0.268943 1.81458e-11 Final line search alpha, max atom move = 1 1.81458e-11 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.626 | 37.626 | 37.626 | 0.0 | 92.56 Neigh | 0.41564 | 0.41564 | 0.41564 | 0.0 | 1.02 Comm | 0.72859 | 0.72859 | 0.72859 | 0.0 | 1.79 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.0028505 | 0.0028505 | 0.0028505 | 0.0 | 0.01 Other | | 1.876 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1540144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540144 -338.29762 -338.29762 -64.402992 197.07341 -53.914527 -336.36786 -338.29762 0 1540200 -338.29835 -338.29835 -4.2213111 6.0021158 3.6464338 -22.312483 -338.29835 0 1540300 -338.2984 -338.2984 -0.28648166 -0.27517809 -1.5094035 0.92513663 -338.2984 0 1540400 -338.2984 -338.2984 -0.76626953 -0.75218066 -0.77297734 -0.77365059 -338.2984 0 1540500 -338.2984 -338.2984 -0.242889 -3.2828169 2.6122478 -0.058097903 -338.2984 0 1540600 -338.2984 -338.2984 -0.020355938 0.015247327 -0.0017788324 -0.074536309 -338.2984 0 1540700 -338.2984 -338.2984 -0.022875086 -0.11987032 -0.039204276 0.090449335 -338.2984 0 1540800 -338.2984 -338.2984 0.026236199 0.021156767 -0.00011630393 0.057668134 -338.2984 0 1540900 -338.2984 -338.2984 7.6202026e-05 -0.0016860175 0.00067972352 0.0012349 -338.2984 0 1540999 -338.2984 -338.2984 -9.4270555e-07 -2.2365611e-05 1.6386638e-05 3.1508562e-06 -338.2984 0 Loop time of 32.0964 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.297620382 -338.298404157 -338.298404157 Force two-norm initial, final = 0.481759 3.34066e-08 Force max component initial, final = 0.399957 2.65868e-08 Final line search alpha, max atom move = 1 2.65868e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.142 | 29.142 | 29.142 | 0.0 | 90.79 Neigh | 0.86466 | 0.86466 | 0.86466 | 0.0 | 2.69 Comm | 0.59222 | 0.59222 | 0.59222 | 0.0 | 1.85 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.07 Other | | 1.475 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540999 -338.36287 -338.36287 -82.234681 255.25042 -69.21541 -432.73905 -338.36287 0 1541000 -338.36299 -338.36299 59.53109 87.402691 12.332752 78.857827 -338.36299 0 1541100 -338.36417 -338.36417 1.2766759 4.2953134 8.4360814 -8.9013673 -338.36417 0 1541200 -338.36418 -338.36418 -0.22013675 -0.0071432394 -0.78359527 0.13032826 -338.36418 0 1541300 -338.36418 -338.36418 0.072616577 -0.50000258 -0.33543237 1.0532847 -338.36418 0 1541400 -338.36418 -338.36418 -0.037319985 -0.10343051 0.082281562 -0.090811005 -338.36418 0 1541500 -338.36418 -338.36418 -0.024131709 -0.033408655 0.0025645791 -0.041551051 -338.36418 0 1541600 -338.36418 -338.36418 0.004826373 0.02576098 0.02013841 -0.031420271 -338.36418 0 1541700 -338.36418 -338.36418 0.0068264824 0.015406236 0.0085850991 -0.0035118881 -338.36418 0 1541800 -338.36418 -338.36418 2.2518674e-07 -3.0754169e-06 -3.9076287e-06 7.6586057e-06 -338.36418 0 1541893 -338.36418 -338.36418 -4.017637e-09 -1.5243171e-08 2.5330424e-09 6.5721752e-10 -338.36418 0 Loop time of 33.4807 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.362869528 -338.364182248 -338.364182248 Force two-norm initial, final = 0.620689 2.76937e-11 Force max component initial, final = 0.51449 1.81167e-11 Final line search alpha, max atom move = 1 1.81167e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.335 | 30.335 | 30.335 | 0.0 | 90.60 Neigh | 0.88377 | 0.88377 | 0.88377 | 0.0 | 2.64 Comm | 0.55092 | 0.55092 | 0.55092 | 0.0 | 1.65 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.01 Other | | 1.708 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1541893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541893 -338.44018 -338.44018 -96.334487 300.83272 -83.016013 -506.82017 -338.44018 0 1541900 -338.4414 -338.4414 15.983141 -6.0687193 44.37501 9.6431333 -338.4414 0 1542000 -338.44201 -338.44201 -1.9119503 3.685859 -1.3052324 -8.1164774 -338.44201 0 1542100 -338.44202 -338.44202 0.60986466 0.36141871 0.71585185 0.75232342 -338.44202 0 1542200 -338.44202 -338.44202 -0.26074192 0.31117623 -0.48254882 -0.61085317 -338.44202 0 1542300 -338.44202 -338.44202 -0.17354848 -0.091944334 -0.12315032 -0.30555079 -338.44202 0 1542400 -338.44202 -338.44202 0.058636744 0.076432379 0.071507383 0.027970471 -338.44202 0 1542500 -338.44202 -338.44202 -0.0055270015 -0.020217014 -0.022293936 0.025929946 -338.44202 0 1542600 -338.44202 -338.44202 -0.0089419966 0.013012129 0.022542329 -0.062380448 -338.44202 0 1542639 -338.44202 -338.44202 0.0024577118 0.0033389452 0.0048530752 -0.00081888515 -338.44202 0 Loop time of 28.0281 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.440184857 -338.442020259 -338.442020259 Force two-norm initial, final = 0.728402 8.65842e-06 Force max component initial, final = 0.602483 5.76886e-06 Final line search alpha, max atom move = 1 5.76886e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.276 | 25.276 | 25.276 | 0.0 | 90.18 Neigh | 0.98197 | 0.98197 | 0.98197 | 0.0 | 3.50 Comm | 0.53411 | 0.53411 | 0.53411 | 0.0 | 1.91 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.022335 | 0.022335 | 0.022335 | 0.0 | 0.08 Other | | 1.213 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542639 -338.52556 -338.52556 -108.26262 327.62898 -96.344299 -556.07254 -338.52556 0 1542700 -338.52775 -338.52775 -28.777375 -19.764033 10.923636 -77.491727 -338.52775 0 1542800 -338.5278 -338.5278 2.8628765 5.7803436 -3.2075622 6.0158482 -338.5278 0 1542900 -338.52781 -338.52781 -0.65867339 -1.6388882 0.92360901 -1.260741 -338.52781 0 1543000 -338.52781 -338.52781 -0.48690193 -0.52620574 0.42299972 -1.3574998 -338.52781 0 1543100 -338.52781 -338.52781 0.13357209 0.083314659 0.18053271 0.13686889 -338.52781 0 1543200 -338.52781 -338.52781 0.059764343 0.029496411 0.066837129 0.08295949 -338.52781 0 1543300 -338.52781 -338.52781 -0.0018543972 0.015074433 -0.0011534759 -0.019484148 -338.52781 0 1543392 -338.52781 -338.52781 -0.0031459589 0.0044504572 -0.005899149 -0.0079891848 -338.52781 0 Loop time of 28.2935 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.525564749 -338.527807481 -338.527807481 Force two-norm initial, final = 0.798508 1.44394e-05 Force max component initial, final = 0.660925 9.49703e-06 Final line search alpha, max atom move = 1 9.49703e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.42 | 25.42 | 25.42 | 0.0 | 89.84 Neigh | 0.90416 | 0.90416 | 0.90416 | 0.0 | 3.20 Comm | 0.54281 | 0.54281 | 0.54281 | 0.0 | 1.92 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.01 Other | | 1.424 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1543392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543392 -338.61383 -338.61383 -107.79815 339.71363 -98.801207 -564.30687 -338.61383 0 1543400 -338.6154 -338.6154 -1.8374805 -1.6064436 -59.066601 55.160603 -338.6154 0 1543500 -338.6162 -338.6162 3.4635587 0.81671522 6.1449457 3.4290151 -338.6162 0 1543600 -338.61622 -338.61622 0.17160323 -0.13349539 0.26140976 0.38689532 -338.61622 0 1543700 -338.61622 -338.61622 -0.16173251 -0.55033685 -0.15947695 0.22461626 -338.61622 0 1543800 -338.61622 -338.61622 -0.29181532 -0.1517894 -0.4313671 -0.29228948 -338.61622 0 1543900 -338.61622 -338.61622 -0.0014011423 0.0052523908 -0.0013698309 -0.0080859867 -338.61622 0 1544000 -338.61622 -338.61622 -0.0011980744 -0.0028753358 0.00085661924 -0.0015755066 -338.61622 0 1544100 -338.61622 -338.61622 -0.0016789925 -0.0017175009 0.0016125395 -0.0049320163 -338.61622 0 1544200 -338.61622 -338.61622 4.073569e-07 4.0646472e-06 -9.8509173e-07 -1.8574848e-06 -338.61622 0 1544272 -338.61622 -338.61622 -4.2669949e-09 7.6848637e-10 -5.7915515e-10 -1.2990316e-08 -338.61622 0 Loop time of 32.7576 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.613833001 -338.616217707 -338.616217707 Force two-norm initial, final = 0.815114 2.17439e-11 Force max component initial, final = 0.670593 1.54396e-11 Final line search alpha, max atom move = 1 1.54396e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.561 | 29.561 | 29.561 | 0.0 | 90.24 Neigh | 0.81239 | 0.81239 | 0.81239 | 0.0 | 2.48 Comm | 0.76322 | 0.76322 | 0.76322 | 0.0 | 2.33 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0022874 | 0.0022874 | 0.0022874 | 0.0 | 0.01 Other | | 1.618 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1544272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544272 -338.69862 -338.69862 -102.09595 327.4075 -98.237577 -535.45777 -338.69862 0 1544300 -338.70065 -338.70065 -1.076744 -23.329153 -3.3313416 23.430263 -338.70065 0 1544400 -338.70082 -338.70082 -1.1378984 5.1383874 -1.9473759 -6.6047066 -338.70082 0 1544500 -338.70083 -338.70083 -0.50417762 -0.70000417 -0.72474938 -0.087779292 -338.70083 0 1544600 -338.70083 -338.70083 1.7783405 0.1681623 3.0362318 2.1306275 -338.70083 0 1544700 -338.70083 -338.70083 0.05328163 0.02442893 0.13281102 0.0026049425 -338.70083 0 1544800 -338.70083 -338.70083 0.0083546496 -0.022364742 0.029742727 0.017685964 -338.70083 0 1544900 -338.70083 -338.70083 -0.020440984 -0.012187596 -0.019490966 -0.02964439 -338.70083 0 1545000 -338.70083 -338.70083 -1.736844e-06 -1.2245878e-05 7.0617608e-07 6.3291697e-06 -338.70083 0 1545100 -338.70083 -338.70083 -1.1200492e-07 -2.005274e-07 -2.5934913e-08 -1.0955246e-07 -338.70083 0 1545102 -338.70083 -338.70083 2.2446501e-08 3.2497554e-08 3.2991698e-08 1.8502511e-09 -338.70083 0 Loop time of 31.0754 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.698619937 -338.700829019 -338.700829019 Force two-norm initial, final = 0.777426 1.77498e-10 Force max component initial, final = 0.6362 4.75289e-11 Final line search alpha, max atom move = 1 4.75289e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.423 | 28.423 | 28.423 | 0.0 | 91.47 Neigh | 0.67813 | 0.67813 | 0.67813 | 0.0 | 2.18 Comm | 0.61206 | 0.61206 | 0.61206 | 0.0 | 1.97 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.01 Other | | 1.359 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545102 -338.7728 -338.7728 -88.124871 290.67209 -92.15457 -462.89213 -338.7728 0 1545200 -338.77446 -338.77446 -8.3320331 9.9803986 -22.844685 -12.131812 -338.77446 0 1545300 -338.77449 -338.77449 -0.017000665 0.43295771 1.78478 -2.2687397 -338.77449 0 1545400 -338.77449 -338.77449 0.30291464 0.4595201 1.0101372 -0.56091339 -338.77449 0 1545500 -338.77449 -338.77449 1.8503622 1.9466037 1.0018948 2.6025881 -338.77449 0 1545600 -338.77449 -338.77449 -0.0089614149 -0.033318297 0.036844859 -0.030410806 -338.77449 0 1545700 -338.77449 -338.77449 -0.019585887 -0.024489583 -0.022848131 -0.011419948 -338.77449 0 1545800 -338.77449 -338.77449 0.00014926043 0.0002808379 3.0869449e-05 0.00013607393 -338.77449 0 1545900 -338.77449 -338.77449 -8.3900279e-08 -2.298771e-07 -2.0159019e-07 1.7976645e-07 -338.77449 0 1546000 -338.77449 -338.77449 -8.8998982e-09 -1.8684823e-08 -3.4548972e-09 -4.5599743e-09 -338.77449 0 1546065 -338.77449 -338.77449 7.653205e-09 7.9958639e-09 1.9812623e-09 1.2982489e-08 -338.77449 0 Loop time of 36.3404 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.772801982 -338.774494439 -338.774494439 Force two-norm initial, final = 0.678219 2.48399e-11 Force max component initial, final = 0.549883 1.54247e-11 Final line search alpha, max atom move = 1 1.54247e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.937 | 32.937 | 32.937 | 0.0 | 90.64 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 2.88 Comm | 0.74994 | 0.74994 | 0.74994 | 0.0 | 2.06 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.01 Other | | 1.603 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1546065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546065 -338.82895 -338.82895 -65.595416 229.58178 -79.030381 -347.33765 -338.82895 0 1546100 -338.82987 -338.82987 13.091062 16.317617 11.365551 11.59002 -338.82987 0 1546200 -338.82993 -338.82993 -1.5136458 -7.6431241 3.0774372 0.024749528 -338.82993 0 1546300 -338.82993 -338.82993 -0.020930569 -1.2860563 2.0888261 -0.86556152 -338.82993 0 1546400 -338.82993 -338.82993 -0.28248845 -0.52554965 0.71970815 -1.0416239 -338.82993 0 1546500 -338.82993 -338.82993 0.09979413 0.19997844 -0.012629377 0.11203332 -338.82993 0 1546600 -338.82993 -338.82993 0.10747061 0.19020861 -0.030536781 0.16274 -338.82993 0 1546700 -338.82993 -338.82993 -0.03996642 -0.073186657 0.0040812818 -0.050793884 -338.82993 0 1546756 -338.82993 -338.82993 0.021875166 0.069869728 0.034965094 -0.039209324 -338.82993 0 Loop time of 26.0057 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.828950651 -338.829930703 -338.829930703 Force two-norm initial, final = 0.518236 0.000105168 Force max component initial, final = 0.412556 8.29608e-05 Final line search alpha, max atom move = 1 8.29608e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.352 | 23.352 | 23.352 | 0.0 | 89.79 Neigh | 0.91234 | 0.91234 | 0.91234 | 0.0 | 3.51 Comm | 0.47348 | 0.47348 | 0.47348 | 0.0 | 1.82 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.09 Other | | 1.246 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546756 -338.86063 -338.86063 -36.470126 146.37924 -61.130997 -194.65863 -338.86063 0 1546800 -338.86094 -338.86094 2.3336575 2.7330497 3.7038313 0.56409155 -338.86094 0 1546900 -338.86096 -338.86096 1.0394708 -0.12415403 1.7916944 1.450872 -338.86096 0 1547000 -338.86096 -338.86096 -0.90150616 -1.277571 -0.61127922 -0.81566821 -338.86096 0 1547100 -338.86096 -338.86096 -0.38163961 -1.092644 -0.18823163 0.13595684 -338.86096 0 1547200 -338.86096 -338.86096 0.0030701671 -0.027872645 -0.0050432886 0.042126435 -338.86096 0 1547300 -338.86096 -338.86096 0.00010772074 0.0011313965 0.0015465433 -0.0023547777 -338.86096 0 1547400 -338.86096 -338.86096 0.00028913014 0.00021366338 9.4164694e-05 0.00055956235 -338.86096 0 1547406 -338.86096 -338.86096 0.0031293925 0.0020143261 0.0038467766 0.0035270749 -338.86096 0 Loop time of 24.2627 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.860632026 -338.860960528 -338.860960528 Force two-norm initial, final = 0.306563 6.65795e-06 Force max component initial, final = 0.231187 4.56878e-06 Final line search alpha, max atom move = 1 4.56878e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.987 | 21.987 | 21.987 | 0.0 | 90.62 Neigh | 0.54852 | 0.54852 | 0.54852 | 0.0 | 2.26 Comm | 0.46634 | 0.46634 | 0.46634 | 0.0 | 1.92 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.09 Other | | 1.238 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547406 -338.86353 -338.86353 -3.2859336 45.488159 -38.075415 -17.270546 -338.86353 0 1547500 -338.86355 -338.86355 1.3443271 1.4030269 2.2600094 0.36994486 -338.86355 0 1547600 -338.86355 -338.86355 -2.2018488 -1.7834538 -1.9367833 -2.8853093 -338.86355 0 1547700 -338.86355 -338.86355 0.13311449 0.0099478091 -0.7287274 1.1181231 -338.86355 0 1547800 -338.86355 -338.86355 -0.016787257 -0.13255978 -0.033618452 0.11581646 -338.86355 0 1547900 -338.86355 -338.86355 -0.097045804 -0.14997237 0.11287772 -0.25404276 -338.86355 0 1548000 -338.86355 -338.86355 -0.00096781614 0.00044457876 -0.0018484619 -0.0014995653 -338.86355 0 1548100 -338.86355 -338.86355 -0.0015342087 -0.00072635637 -0.00065797161 -0.0032182982 -338.86355 0 1548200 -338.86355 -338.86355 8.6056601e-07 8.1729046e-07 9.389625e-07 8.2544508e-07 -338.86355 0 1548300 -338.86355 -338.86355 -1.3225182e-08 1.1573875e-08 -1.5384953e-08 -3.5864468e-08 -338.86355 0 1548400 -338.86355 -338.86355 -2.6706162e-09 -2.3963942e-10 -4.7553092e-09 -3.0168999e-09 -338.86355 0 1548434 -338.86355 -338.86355 5.1362026e-09 4.8432252e-09 7.9726044e-09 2.5927781e-09 -338.86355 0 Loop time of 37.5476 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.863527395 -338.863552322 -338.863552322 Force two-norm initial, final = 0.0759003 1.16018e-11 Force max component initial, final = 0.0540212 9.46852e-12 Final line search alpha, max atom move = 1 9.46852e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.793 | 34.793 | 34.793 | 0.0 | 92.66 Neigh | 0.24982 | 0.24982 | 0.24982 | 0.0 | 0.67 Comm | 0.51593 | 0.51593 | 0.51593 | 0.0 | 1.37 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.06 Other | | 1.966 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1548434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548434 -338.83661 -338.83661 33.774119 -58.334386 -11.372979 171.02972 -338.83661 0 1548500 -338.83685 -338.83685 0.27950178 2.6870237 1.0864961 -2.9350145 -338.83685 0 1548600 -338.83685 -338.83685 0.88452997 3.6464362 -0.84674943 -0.14609689 -338.83685 0 1548700 -338.83685 -338.83685 1.2392672 0.29908079 2.9847059 0.43401497 -338.83685 0 1548800 -338.83685 -338.83685 0.12903693 0.070283311 0.16838213 0.14844533 -338.83685 0 1548900 -338.83685 -338.83685 -0.046061792 -0.18249126 0.015818019 0.028487869 -338.83685 0 1549000 -338.83685 -338.83685 0.017454193 0.022780415 0.013301751 0.016280412 -338.83685 0 1549010 -338.83685 -338.83685 0.018788097 0.02119058 0.028597545 0.0065761674 -338.83685 0 Loop time of 21.161 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 = -338.836610429 -338.83685237 -338.83685237 Force two-norm initial, final = 0.22409 5.20119e-05 Force max component initial, final = 0.203112 3.39633e-05 Final line search alpha, max atom move = 1 3.39633e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.577 | 19.577 | 19.577 | 0.0 | 92.52 Neigh | 0.21749 | 0.21749 | 0.21749 | 0.0 | 1.03 Comm | 0.32754 | 0.32754 | 0.32754 | 0.0 | 1.55 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.08 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.01 Other | | 1.02 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1549010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549010 -338.78245 -338.78245 65.185604 -159.4097 12.243301 342.72321 -338.78245 0 1549100 -338.78335 -338.78335 8.7209636 32.748446 17.420538 -24.006093 -338.78335 0 1549200 -338.78336 -338.78336 -1.7160566 -1.3328045 1.148182 -4.9635472 -338.78336 0 1549300 -338.78336 -338.78336 -0.68010739 -0.41190941 -0.68056727 -0.94784548 -338.78336 0 1549400 -338.78336 -338.78336 -0.1383679 -0.12985712 -0.063371254 -0.22187533 -338.78336 0 1549500 -338.78336 -338.78336 0.040350756 0.032299726 0.021425839 0.067326702 -338.78336 0 1549600 -338.78336 -338.78336 -0.0035924557 -0.0003730103 0.0012885663 -0.011692923 -338.78336 0 1549667 -338.78336 -338.78336 -0.0013814835 0.0042644001 0.002806176 -0.011215027 -338.78336 0 Loop time of 24.696 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.782449249 -338.783364693 -338.783364693 Force two-norm initial, final = 0.465704 1.50544e-05 Force max component initial, final = 0.407032 1.33178e-05 Final line search alpha, max atom move = 1 1.33178e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.475 | 22.475 | 22.475 | 0.0 | 91.01 Neigh | 0.73761 | 0.73761 | 0.73761 | 0.0 | 2.99 Comm | 0.36321 | 0.36321 | 0.36321 | 0.0 | 1.47 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.09 Other | | 1.098 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1549667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549667 -338.70658 -338.70658 94.80683 -241.34517 35.439136 490.32652 -338.70658 0 1549700 -338.70824 -338.70824 -3.833073 1.8705215 -7.8511993 -5.5185411 -338.70824 0 1549800 -338.70837 -338.70837 -0.80911812 0.51272929 -0.81664556 -2.1234381 -338.70837 0 1549900 -338.70837 -338.70837 0.77230836 1.7546446 0.29407664 0.26820383 -338.70837 0 1550000 -338.70837 -338.70837 -0.74490348 -0.92303701 -0.52746513 -0.7842083 -338.70837 0 1550100 -338.70837 -338.70837 -0.059136921 -0.073726477 -0.090366515 -0.01331777 -338.70837 0 1550200 -338.70837 -338.70837 -0.086034176 -0.059309267 -0.20169849 0.0029052282 -338.70837 0 1550300 -338.70837 -338.70837 -0.048859617 -0.059717368 -0.074041129 -0.012820355 -338.70837 0 1550400 -338.70837 -338.70837 -0.033714131 -0.012413821 0.037183523 -0.1259121 -338.70837 0 1550500 -338.70837 -338.70837 -0.068347228 0.008737535 -0.077387703 -0.13639151 -338.70837 0 1550582 -338.70837 -338.70837 0.0067366932 -0.020414724 -0.03119038 0.071815183 -338.70837 0 Loop time of 33.8341 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.706582244 -338.708373428 -338.708373428 Force two-norm initial, final = 0.673134 0.000101978 Force max component initial, final = 0.582387 8.52852e-05 Final line search alpha, max atom move = 1 8.52852e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.065 | 31.065 | 31.065 | 0.0 | 91.82 Neigh | 0.51902 | 0.51902 | 0.51902 | 0.0 | 1.53 Comm | 0.69941 | 0.69941 | 0.69941 | 0.0 | 2.07 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 0.01 Other | | 1.547 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550582 -338.61623 -338.61623 115.42317 -300.88322 51.81959 595.33314 -338.61623 0 1550600 -338.61838 -338.61838 19.885215 29.1062 26.504645 4.0448006 -338.61838 0 1550700 -338.61877 -338.61877 0.13584292 1.3923476 0.52197132 -1.5067902 -338.61877 0 1550800 -338.61878 -338.61878 -0.13204616 0.57635159 -0.16724535 -0.80524472 -338.61878 0 1550900 -338.61878 -338.61878 0.2208123 -0.23853106 0.15703098 0.74393697 -338.61878 0 1551000 -338.61878 -338.61878 -0.28494198 -0.055648504 -0.35489624 -0.44428119 -338.61878 0 1551100 -338.61878 -338.61878 0.037614226 0.079094038 0.086216297 -0.052467657 -338.61878 0 1551200 -338.61878 -338.61878 -0.030123366 -0.02673281 -0.023409125 -0.040228165 -338.61878 0 1551254 -338.61878 -338.61878 0.02304605 0.10868734 0.027294565 -0.066843752 -338.61878 0 Loop time of 25.1306 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.616226784 -338.618776759 -338.618776759 Force two-norm initial, final = 0.821571 0.000166709 Force max component initial, final = 0.707207 0.000129172 Final line search alpha, max atom move = 1 0.000129172 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.91 | 22.91 | 22.91 | 0.0 | 91.16 Neigh | 0.69009 | 0.69009 | 0.69009 | 0.0 | 2.75 Comm | 0.4272 | 0.4272 | 0.4272 | 0.0 | 1.70 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 1.101 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1551254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551254 -338.51897 -338.51897 124.94741 -336.26978 60.760913 650.35109 -338.51897 0 1551300 -338.52177 -338.52177 15.024363 8.3317435 -15.220839 51.962185 -338.52177 0 1551400 -338.52192 -338.52192 -1.5880807 -0.077282877 -4.5334205 -0.15353889 -338.52192 0 1551500 -338.52193 -338.52193 0.041187867 -2.6149529 3.3660971 -0.62758061 -338.52193 0 1551600 -338.52193 -338.52193 -0.26174796 -0.21058101 -0.22544421 -0.34921867 -338.52193 0 1551700 -338.52193 -338.52193 0.27084014 0.11231782 0.61560995 0.084592649 -338.52193 0 1551800 -338.52193 -338.52193 0.13005666 0.13101133 0.082942942 0.1762157 -338.52193 0 1551900 -338.52193 -338.52193 -0.015968069 0.0043242529 0.081738369 -0.13396683 -338.52193 0 1552000 -338.52193 -338.52193 -0.019635875 -0.029722884 -0.030917813 0.0017330716 -338.52193 0 1552100 -338.52193 -338.52193 0.0029644353 -0.001320539 0.0044745282 0.0057393168 -338.52193 0 1552200 -338.52193 -338.52193 -0.00037449563 -0.00075490044 0.0010071642 -0.0013757507 -338.52193 0 1552300 -338.52193 -338.52193 -0.0016410695 -0.004152527 -0.0028243194 0.0020536378 -338.52193 0 1552400 -338.52193 -338.52193 -7.5745104e-08 -2.8546373e-06 2.10055e-06 5.2685202e-07 -338.52193 0 1552426 -338.52193 -338.52193 4.4468099e-07 3.8587941e-07 5.9645269e-07 3.5171088e-07 -338.52193 0 Loop time of 43.7192 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.518968572 -338.521933625 -338.521933625 Force two-norm initial, final = 0.901621 9.43672e-10 Force max component initial, final = 0.772697 7.08706e-10 Final line search alpha, max atom move = 1 7.08706e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 90.38 Neigh | 1.2735 | 1.2735 | 1.2735 | 0.0 | 2.91 Comm | 0.84126 | 0.84126 | 0.84126 | 0.0 | 1.92 Output | 0.016987 | 0.016987 | 0.016987 | 0.0 | 0.04 Modify | 0.0030005 | 0.0030005 | 0.0030005 | 0.0 | 0.01 Other | | 2.07 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552426 -338.42173 -338.42173 125.99001 -346.30665 64.618039 659.65866 -338.42173 0 1552500 -338.42463 -338.42463 8.7824004 9.2092894 13.634992 3.5029193 -338.42463 0 1552600 -338.42471 -338.42471 3.3038098 0.31829467 2.5262829 7.0668519 -338.42471 0 1552700 -338.42471 -338.42471 -0.20377592 -1.1649662 1.5248685 -0.97123006 -338.42471 0 1552800 -338.42471 -338.42471 -0.22945772 -0.18453813 -0.65792464 0.1540896 -338.42471 0 1552900 -338.42471 -338.42471 -0.13055448 -0.36921598 -0.0035985853 -0.018848891 -338.42471 0 1553000 -338.42471 -338.42471 -0.13363901 -0.047813907 -0.19909045 -0.15401268 -338.42471 0 1553100 -338.42471 -338.42471 0.044510827 0.076907919 0.034492251 0.022132311 -338.42471 0 1553200 -338.42471 -338.42471 -0.017736074 -0.026977216 -0.030487542 0.0042565367 -338.42471 0 1553300 -338.42471 -338.42471 0.0057345317 0.0056698459 0.0083131643 0.003220585 -338.42471 0 1553400 -338.42471 -338.42471 -0.0042440814 -0.010641706 -0.0058878046 0.0037972663 -338.42471 0 1553489 -338.42471 -338.42471 0.0039724156 0.0040468506 0.0039729656 0.0038974305 -338.42471 0 Loop time of 40.0869 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.421732123 -338.424711454 -338.424711454 Force two-norm initial, final = 0.917331 8.29562e-06 Force max component initial, final = 0.783906 4.81156e-06 Final line search alpha, max atom move = 1 4.81156e-06 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.042 | 36.042 | 36.042 | 0.0 | 89.91 Neigh | 1.534 | 1.534 | 1.534 | 0.0 | 3.83 Comm | 0.65847 | 0.65847 | 0.65847 | 0.0 | 1.64 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.0027633 | 0.0027633 | 0.0027633 | 0.0 | 0.01 Other | | 1.849 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553489 -338.48702 -338.48702 -80.332776 13.53615 158.36776 -412.90224 -338.48702 0 1553500 -338.48788 -338.48788 50.826185 77.320053 48.944832 26.213671 -338.48788 0 1553600 -338.4882 -338.4882 -11.56112 -20.675186 -32.438993 18.430819 -338.4882 0 1553700 -338.48822 -338.48822 -1.5383464 -0.67399495 -1.4624003 -2.4786441 -338.48822 0 1553800 -338.48822 -338.48822 -0.022436264 -0.35413038 -0.28902704 0.57584863 -338.48822 0 1553900 -338.48822 -338.48822 0.15998129 0.048315515 0.18916831 0.24246004 -338.48822 0 1554000 -338.48822 -338.48822 0.052716879 0.032857205 0.13569749 -0.010404054 -338.48822 0 1554100 -338.48822 -338.48822 0.032297133 0.049467128 0.088241898 -0.040817627 -338.48822 0 1554200 -338.48822 -338.48822 -0.0064368515 0.014259059 -0.036437919 0.0028683057 -338.48822 0 1554300 -338.48822 -338.48822 0.0020826045 0.00063032441 -0.00023887825 0.0058563673 -338.48822 0 1554400 -338.48822 -338.48822 0.00029263846 0.00083810221 -0.00038629315 0.00042610633 -338.48822 0 1554500 -338.48822 -338.48822 -4.8414065e-05 -3.1035055e-05 -7.4011248e-05 -4.0195892e-05 -338.48822 0 1554600 -338.48822 -338.48822 3.8203874e-09 -2.042365e-08 1.2449214e-07 -9.2607325e-08 -338.48822 0 1554685 -338.48822 -338.48822 5.1966767e-10 -1.0589895e-09 4.8630244e-09 -2.2450318e-09 -338.48822 0 Loop time of 44.7137 on 1 procs for 1196 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.487016196 -338.488219093 -338.488219093 Force two-norm initial, final = 0.544517 8.54986e-12 Force max component initial, final = 0.490778 5.7787e-12 Final line search alpha, max atom move = 1 5.7787e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.669 | 40.669 | 40.669 | 0.0 | 90.95 Neigh | 1.2894 | 1.2894 | 1.2894 | 0.0 | 2.88 Comm | 0.94123 | 0.94123 | 0.94123 | 0.0 | 2.11 Output | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.00 Modify | 0.019504 | 0.019504 | 0.019504 | 0.0 | 0.04 Other | | 1.794 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1554685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554685 -338.39859 -338.39859 114.85007 -338.2634 88.893341 593.92026 -338.39859 0 1554700 -338.40057 -338.40057 9.9270788 33.182879 -61.708245 58.306603 -338.40057 0 1554800 -338.40093 -338.40093 21.720051 9.0333249 21.994299 34.132528 -338.40093 0 1554900 -338.40098 -338.40098 -3.424674 -3.8885007 -2.2724727 -4.1130485 -338.40098 0 1555000 -338.40098 -338.40098 0.22201462 0.172693 0.90110047 -0.40774961 -338.40098 0 1555100 -338.40098 -338.40098 -0.33723324 -0.038219421 0.14022242 -1.1137027 -338.40098 0 1555200 -338.40098 -338.40098 0.18999987 0.43000786 0.18515283 -0.04516108 -338.40098 0 1555300 -338.40098 -338.40098 -0.013315364 0.10309428 0.0057208311 -0.1487612 -338.40098 0 1555400 -338.40098 -338.40098 0.063238047 0.063211417 0.079747936 0.046754789 -338.40098 0 1555500 -338.40098 -338.40098 0.0117821 -0.025114682 0.035934275 0.024526707 -338.40098 0 1555600 -338.40098 -338.40098 0.0024900384 -0.0032740021 0.0056315593 0.0051125579 -338.40098 0 1555700 -338.40098 -338.40098 0.00058133069 0.00076050482 0.00097446181 9.0254428e-06 -338.40098 0 1555800 -338.40098 -338.40098 -1.5152986e-05 2.2812141e-05 2.2015277e-05 -9.0286378e-05 -338.40098 0 1555900 -338.40098 -338.40098 -1.035957e-08 7.513832e-09 -1.0003193e-08 -2.8589349e-08 -338.40098 0 1556000 -338.40098 -338.40098 -1.4679444e-09 -9.2000809e-09 3.3229737e-10 4.4639503e-09 -338.40098 0 1556013 -338.40098 -338.40098 1.896494e-10 -5.7669706e-11 -6.6324048e-11 6.9294197e-10 -338.40098 0 Loop time of 51.3591 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.398585708 -338.400984597 -338.400984597 Force two-norm initial, final = 0.844068 1.75384e-12 Force max component initial, final = 0.705843 8.23402e-13 Final line search alpha, max atom move = 1 8.23402e-13 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.946 | 44.946 | 44.946 | 0.0 | 87.51 Neigh | 3.1881 | 3.1881 | 3.1881 | 0.0 | 6.21 Comm | 1.0612 | 1.0612 | 1.0612 | 0.0 | 2.07 Output | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.00 Modify | 0.0035338 | 0.0035338 | 0.0035338 | 0.0 | 0.01 Other | | 2.16 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 272 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556013 -338.32088 -338.32088 101.74895 -305.76264 77.417443 533.59204 -338.32088 0 1556100 -338.32276 -338.32276 -2.6030793 -5.4339554 -3.5706731 1.1953907 -338.32276 0 1556200 -338.32279 -338.32279 -2.1876506 -0.50528647 -3.2768427 -2.7808225 -338.32279 0 1556300 -338.32279 -338.32279 -0.52223421 -0.67827681 -0.91009753 0.021671709 -338.32279 0 1556400 -338.32279 -338.32279 -0.028105835 -0.052120412 -0.033964078 0.0017669858 -338.32279 0 1556500 -338.32279 -338.32279 0.13187797 0.089916454 0.11958908 0.18612839 -338.32279 0 1556600 -338.32279 -338.32279 0.011972197 0.0020533154 -0.0061492395 0.040012514 -338.32279 0 1556700 -338.32279 -338.32279 0.0008321416 -0.0010425087 -0.0018164873 0.0053554209 -338.32279 0 1556800 -338.32279 -338.32279 8.5440501e-08 3.1142741e-06 -2.6784054e-06 -1.7954722e-07 -338.32279 0 1556900 -338.32279 -338.32279 9.6916359e-08 1.1090777e-07 1.331189e-07 4.6722405e-08 -338.32279 0 1557000 -338.32279 -338.32279 2.89134e-09 2.8605801e-09 3.2444488e-09 2.568991e-09 -338.32279 0 1557100 -338.32279 -338.32279 -1.4276573e-09 4.6816275e-10 -3.4953118e-09 -1.2558228e-09 -338.32279 0 1557102 -338.32279 -338.32279 -9.9143239e-11 -2.2034239e-09 2.3159094e-09 -4.0991527e-10 -338.32279 0 Loop time of 40.6378 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.320877197 -338.322790457 -338.322790457 Force two-norm initial, final = 0.75904 4.63048e-12 Force max component initial, final = 0.634261 2.75298e-12 Final line search alpha, max atom move = 1 2.75298e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.784 | 36.784 | 36.784 | 0.0 | 90.52 Neigh | 1.2923 | 1.2923 | 1.2923 | 0.0 | 3.18 Comm | 0.79965 | 0.79965 | 0.79965 | 0.0 | 1.97 Output | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.00 Modify | 0.023278 | 0.023278 | 0.023278 | 0.0 | 0.06 Other | | 1.738 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1557102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557102 -338.2562 -338.2562 85.371038 -254.77757 63.230925 447.65976 -338.2562 0 1557200 -338.25752 -338.25752 0.10254172 1.4264831 -11.310187 10.191329 -338.25752 0 1557300 -338.25753 -338.25753 -1.5177785 -1.345214 -1.2731695 -1.9349522 -338.25753 0 1557400 -338.25753 -338.25753 -0.096447392 0.12948387 0.087728911 -0.50655496 -338.25753 0 1557500 -338.25753 -338.25753 -0.15506161 -0.029922383 0.21149661 -0.64675907 -338.25753 0 1557600 -338.25753 -338.25753 -0.010753227 0.0071618971 0.029383494 -0.068805073 -338.25753 0 1557700 -338.25753 -338.25753 -0.014920446 -0.036589115 -0.022787223 0.014615 -338.25753 0 1557714 -338.25753 -338.25753 -0.0055164334 0.01468436 -0.015237704 -0.015995956 -338.25753 0 Loop time of 22.8805 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.256199629 -338.257529221 -338.257529221 Force two-norm initial, final = 0.635454 3.2138e-05 Force max component initial, final = 0.532204 1.9015e-05 Final line search alpha, max atom move = 1 1.9015e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.506 | 20.506 | 20.506 | 0.0 | 89.62 Neigh | 0.88818 | 0.88818 | 0.88818 | 0.0 | 3.88 Comm | 0.39507 | 0.39507 | 0.39507 | 0.0 | 1.73 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.01 Other | | 1.089 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557714 -338.20726 -338.20726 64.28737 -193.5201 46.76221 339.62 -338.20726 0 1557800 -338.208 -338.208 -5.1718452 -10.267163 -0.1517808 -5.0965918 -338.208 0 1557900 -338.20802 -338.20802 -1.323991 -0.25035997 0.11292982 -3.8345427 -338.20802 0 1558000 -338.20802 -338.20802 0.3463739 0.37150351 -0.33714835 1.0047665 -338.20802 0 1558100 -338.20802 -338.20802 -0.14541714 -0.12197884 -0.17201095 -0.14226162 -338.20802 0 1558200 -338.20802 -338.20802 -0.17819191 -0.21799159 -0.28803754 -0.028546612 -338.20802 0 1558300 -338.20802 -338.20802 -0.10774472 -0.081685133 -0.15817962 -0.083369406 -338.20802 0 1558400 -338.20802 -338.20802 0.043832815 0.042447697 0.058281514 0.030769235 -338.20802 0 1558436 -338.20802 -338.20802 -0.048765848 -0.088823373 -0.050192322 -0.007281849 -338.20802 0 Loop time of 27.2221 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 = -338.207257779 -338.20802181 -338.20802181 Force two-norm initial, final = 0.482102 0.000127244 Force max component initial, final = 0.403817 0.00010564 Final line search alpha, max atom move = 1 0.00010564 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.606 | 24.606 | 24.606 | 0.0 | 90.39 Neigh | 0.93215 | 0.93215 | 0.93215 | 0.0 | 3.42 Comm | 0.45888 | 0.45888 | 0.45888 | 0.0 | 1.69 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.01 Other | | 1.223 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1558436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558436 -338.17585 -338.17585 40.438545 -125.6462 29.863107 217.09873 -338.17585 0 1558500 -338.17616 -338.17616 2.0811662 9.4557626 1.7100112 -4.9222751 -338.17616 0 1558600 -338.17617 -338.17617 0.31795438 -1.3309353 0.80253352 1.4822649 -338.17617 0 1558700 -338.17617 -338.17617 0.13094501 -0.3959217 0.29404318 0.49471357 -338.17617 0 1558800 -338.17617 -338.17617 -0.029584027 -0.025917742 0.023576589 -0.086410927 -338.17617 0 1558900 -338.17617 -338.17617 -0.0038674308 -0.035538748 -0.059417141 0.083353596 -338.17617 0 1559000 -338.17617 -338.17617 0.042013252 0.10726235 0.054856337 -0.036078937 -338.17617 0 1559100 -338.17617 -338.17617 0.016549016 0.026336421 0.022237787 0.0010728412 -338.17617 0 1559200 -338.17617 -338.17617 -0.0064589813 -0.0033695436 -0.020835187 0.0048277869 -338.17617 0 1559300 -338.17617 -338.17617 0.00059937442 0.0014766663 0.0067477249 -0.006426268 -338.17617 0 1559392 -338.17617 -338.17617 -0.003455023 -0.0039532957 -0.001742467 -0.0046693064 -338.17617 0 Loop time of 35.1172 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.175846792 -338.176165505 -338.176165505 Force two-norm initial, final = 0.309497 8.0468e-06 Force max component initial, final = 0.258164 5.55227e-06 Final line search alpha, max atom move = 1 5.55227e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.583 | 32.583 | 32.583 | 0.0 | 92.78 Neigh | 0.39139 | 0.39139 | 0.39139 | 0.0 | 1.11 Comm | 0.69504 | 0.69504 | 0.69504 | 0.0 | 1.98 Output | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.06 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 1.424 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559392 -338.16304 -338.16304 16.274798 -52.969605 12.168969 89.62503 -338.16304 0 1559400 -338.16308 -338.16308 -7.4668421 14.011672 -47.052639 10.640441 -338.16308 0 1559500 -338.1631 -338.1631 -0.29581628 0.022676102 0.25452782 -1.1646528 -338.1631 0 1559600 -338.1631 -338.1631 -0.73690226 -0.65085234 -0.45001459 -1.1098399 -338.1631 0 1559700 -338.1631 -338.1631 -0.10378852 -0.24041427 -0.61075905 0.53980776 -338.1631 0 1559800 -338.1631 -338.1631 -0.11274373 -0.005514872 -0.32103725 -0.011679057 -338.1631 0 1559900 -338.1631 -338.1631 -0.041775203 -0.015284166 -0.035933536 -0.074107908 -338.1631 0 1560000 -338.1631 -338.1631 -0.035619965 -0.046719054 -0.099062453 0.038921612 -338.1631 0 1560010 -338.1631 -338.1631 -0.013758927 -0.027164252 -0.036466314 0.022353786 -338.1631 0 Loop time of 22.6959 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.163037222 -338.16309813 -338.16309813 Force two-norm initial, final = 0.128794 7.40479e-05 Force max component initial, final = 0.106585 4.33675e-05 Final line search alpha, max atom move = 1 4.33675e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.927 | 20.927 | 20.927 | 0.0 | 92.21 Neigh | 0.24241 | 0.24241 | 0.24241 | 0.0 | 1.07 Comm | 0.38553 | 0.38553 | 0.38553 | 0.0 | 1.70 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.08 Other | | 1.123 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560010 -338.16925 -338.16925 -9.2119186 21.768549 -5.576736 -43.827569 -338.16925 0 1560100 -338.16927 -338.16927 0.7552231 1.4217343 0.33590682 0.50802817 -338.16927 0 1560200 -338.16927 -338.16927 0.083316496 0.64365801 -0.70158149 0.30787296 -338.16927 0 1560300 -338.16927 -338.16927 -0.23236231 0.41494384 -0.67705482 -0.43497595 -338.16927 0 1560400 -338.16927 -338.16927 0.067573013 0.08553377 0.036493861 0.080691408 -338.16927 0 1560500 -338.16927 -338.16927 -0.0030105437 0.053800951 0.051356926 -0.11418951 -338.16927 0 1560600 -338.16927 -338.16927 -0.016011571 -0.0037881461 0.01983366 -0.064080226 -338.16927 0 1560700 -338.16927 -338.16927 0.0062729886 -0.010342643 0.0068771387 0.02228447 -338.16927 0 1560800 -338.16927 -338.16927 0.0007595816 -0.0053853389 -0.000514341 0.0081784247 -338.16927 0 1560900 -338.16927 -338.16927 0.0029419191 0.0016774834 0.0021753446 0.0049729292 -338.16927 0 1561000 -338.16927 -338.16927 0.0031108267 0.0044468402 0.0070775477 -0.0021919079 -338.16927 0 1561100 -338.16927 -338.16927 -0.00066606972 -0.00055921595 -0.00056127567 -0.00087771754 -338.16927 0 1561200 -338.16927 -338.16927 -9.7635734e-09 -3.7692474e-08 -9.6465502e-09 1.8048304e-08 -338.16927 0 1561300 -338.16927 -338.16927 7.8820408e-09 2.3902965e-08 -8.5806501e-09 8.3238072e-09 -338.16927 0 1561335 -338.16927 -338.16927 -4.7752916e-09 -9.1034886e-09 -3.9545065e-09 -1.2678797e-09 -338.16927 0 Loop time of 51.0174 on 1 procs for 1325 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 = -338.169250364 -338.169270925 -338.169270925 Force two-norm initial, final = 0.0614975 1.94036e-11 Force max component initial, final = 0.0521228 1.08262e-11 Final line search alpha, max atom move = 1 1.08262e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.833 | 47.833 | 47.833 | 0.0 | 93.76 Neigh | 0.064601 | 0.064601 | 0.064601 | 0.0 | 0.13 Comm | 0.67652 | 0.67652 | 0.67652 | 0.0 | 1.33 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.00 Modify | 0.0036066 | 0.0036066 | 0.0036066 | 0.0 | 0.01 Other | | 2.439 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1561335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561335 -338.19427 -338.19427 -31.425968 96.593684 -22.036146 -168.83544 -338.19427 0 1561400 -338.19447 -338.19447 -9.2266738 -7.1743061 -20.579239 0.073523961 -338.19447 0 1561500 -338.19447 -338.19447 0.059641812 0.22092753 -0.55987509 0.51787299 -338.19447 0 1561600 -338.19447 -338.19447 0.02073138 0.6875104 -0.46756906 -0.15774719 -338.19447 0 1561700 -338.19447 -338.19447 0.25462187 0.35319109 0.29949153 0.111183 -338.19447 0 1561800 -338.19447 -338.19447 -0.0014589434 -0.016014643 -0.00074375845 0.012381572 -338.19447 0 1561900 -338.19447 -338.19447 -0.00057737235 -0.0073398332 -0.0012843102 0.0068920264 -338.19447 0 1562000 -338.19447 -338.19447 -0.00038543244 -0.003179618 -0.0021896614 0.004212982 -338.19447 0 1562088 -338.19447 -338.19447 -2.30052e-05 -3.5304335e-05 -2.3894395e-05 -9.8168709e-06 -338.19447 0 Loop time of 29.6174 on 1 procs for 753 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.19427174 -338.194472046 -338.194472046 Force two-norm initial, final = 0.240047 7.89198e-07 Force max component initial, final = 0.200788 1.94027e-07 Final line search alpha, max atom move = 1 1.94027e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.248 | 27.248 | 27.248 | 0.0 | 92.00 Neigh | 0.44815 | 0.44815 | 0.44815 | 0.0 | 1.51 Comm | 0.44128 | 0.44128 | 0.44128 | 0.0 | 1.49 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.15 Other | | 1.437 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562088 -338.23723 -338.23723 -54.819538 165.29018 -39.605846 -290.14295 -338.23723 0 1562100 -338.23769 -338.23769 15.126754 -2.0306992 26.693036 20.717924 -338.23769 0 1562200 -338.2378 -338.2378 1.0330869 3.1357127 0.48123483 -0.51768677 -338.2378 0 1562300 -338.23781 -338.23781 0.52980238 0.29307711 0.43849418 0.85783586 -338.23781 0 1562400 -338.23781 -338.23781 0.29299796 -0.15775314 0.69528209 0.34146491 -338.23781 0 1562500 -338.23781 -338.23781 -0.04940803 -0.054286868 -0.11594219 0.022004966 -338.23781 0 1562600 -338.23781 -338.23781 -0.06698741 -0.11154291 0.06532713 -0.15474646 -338.23781 0 1562700 -338.23781 -338.23781 -0.010338886 0.024813048 0.030185152 -0.086014857 -338.23781 0 1562800 -338.23781 -338.23781 0.053577902 0.099170103 -0.044491524 0.10605513 -338.23781 0 1562900 -338.23781 -338.23781 -0.039016702 -0.038918556 -0.044826864 -0.033304687 -338.23781 0 1563000 -338.23781 -338.23781 0.00072506088 0.0096241483 -0.0039867573 -0.0034622084 -338.23781 0 1563100 -338.23781 -338.23781 0.014738994 0.021512735 0.0033279487 0.0193763 -338.23781 0 1563200 -338.23781 -338.23781 0.00068411133 0.0015445419 -0.0003151603 0.00082295244 -338.23781 0 1563300 -338.23781 -338.23781 -4.0734006e-09 4.994776e-08 1.6150126e-09 -6.3782974e-08 -338.23781 0 1563400 -338.23781 -338.23781 -2.9829078e-09 3.4896923e-09 -8.361353e-09 -4.0770626e-09 -338.23781 0 1563415 -338.23781 -338.23781 2.4153281e-08 6.8420203e-09 3.5680472e-08 2.993735e-08 -338.23781 0 Loop time of 52.0794 on 1 procs for 1327 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 = -338.237231104 -338.237806939 -338.237806939 Force two-norm initial, final = 0.411847 5.67368e-11 Force max component initial, final = 0.345034 4.24291e-11 Final line search alpha, max atom move = 1 4.24291e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.121 | 48.121 | 48.121 | 0.0 | 92.40 Neigh | 0.70577 | 0.70577 | 0.70577 | 0.0 | 1.36 Comm | 0.94309 | 0.94309 | 0.94309 | 0.0 | 1.81 Output | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.00 Modify | 0.0044925 | 0.0044925 | 0.0044925 | 0.0 | 0.01 Other | | 2.304 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1563415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563415 -338.2966 -338.2966 -75.674398 226.9574 -56.063 -397.9176 -338.2966 0 1563500 -338.29767 -338.29767 1.7265251 1.3969336 4.5089845 -0.72634284 -338.29767 0 1563600 -338.29769 -338.29769 0.29625537 0.98716168 -0.38550017 0.28710461 -338.29769 0 1563700 -338.29769 -338.29769 0.41289498 -0.41051952 0.92715514 0.72204931 -338.29769 0 1563800 -338.29769 -338.29769 0.029241273 0.17099665 -0.31483195 0.23155912 -338.29769 0 1563900 -338.29769 -338.29769 0.0067689806 -0.013515525 0.06757692 -0.033754453 -338.29769 0 1564000 -338.29769 -338.29769 0.008151714 -0.011993486 0.014274852 0.022173776 -338.29769 0 1564052 -338.29769 -338.29769 -0.0020809437 -0.018903599 0.014056914 -0.0013961464 -338.29769 0 Loop time of 25.3846 on 1 procs for 637 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 = -338.296595917 -338.297686617 -338.297686617 Force two-norm initial, final = 0.565078 2.88e-05 Force max component initial, final = 0.473153 2.24709e-05 Final line search alpha, max atom move = 1 2.24709e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.054 | 23.054 | 23.054 | 0.0 | 90.82 Neigh | 0.57765 | 0.57765 | 0.57765 | 0.0 | 2.28 Comm | 0.66049 | 0.66049 | 0.66049 | 0.0 | 2.60 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.01 Other | | 1.09 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564052 -338.36998 -338.36998 -91.808766 279.19418 -69.55243 -485.06805 -338.36998 0 1564100 -338.37153 -338.37153 15.758832 17.361027 15.425492 14.489978 -338.37153 0 1564200 -338.37163 -338.37163 -1.129983 -0.57382475 -0.41445189 -2.4016725 -338.37163 0 1564300 -338.37163 -338.37163 -0.64250981 -1.2835554 0.15993178 -0.80390585 -338.37163 0 1564400 -338.37163 -338.37163 0.076362427 0.034207132 0.64491116 -0.45003101 -338.37163 0 1564500 -338.37163 -338.37163 0.11394104 0.34429461 -0.0337001 0.031228622 -338.37163 0 1564600 -338.37163 -338.37163 0.0050332042 -0.030381858 0.038595857 0.006885614 -338.37163 0 1564700 -338.37163 -338.37163 0.0014481831 -0.0033586366 0.0041397754 0.0035634105 -338.37163 0 1564702 -338.37163 -338.37163 0.0010878026 0.0036331244 -0.0004868222 0.00011710552 -338.37163 0 Loop time of 26.1041 on 1 procs for 650 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 = -338.369975383 -338.371629143 -338.371629143 Force two-norm initial, final = 0.690553 5.62488e-06 Force max component initial, final = 0.576706 4.31785e-06 Final line search alpha, max atom move = 1 4.31785e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.697 | 23.697 | 23.697 | 0.0 | 90.78 Neigh | 0.92107 | 0.92107 | 0.92107 | 0.0 | 3.53 Comm | 0.44385 | 0.44385 | 0.44385 | 0.0 | 1.70 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.01 Other | | 1.04 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1564702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564702 -338.454 -338.454 -105.41879 313.97234 -79.62178 -550.60694 -338.454 0 1564800 -338.45613 -338.45613 -9.0675266 -26.054827 -13.591594 12.443842 -338.45613 0 1564900 -338.45616 -338.45616 3.67692 4.0855531 5.4335867 1.5116204 -338.45616 0 1565000 -338.45616 -338.45616 0.16250551 0.43566119 2.0843488 -2.0324935 -338.45616 0 1565100 -338.45616 -338.45616 -0.59319133 -0.38086618 -0.60817569 -0.79053213 -338.45616 0 1565200 -338.45616 -338.45616 0.092705604 -0.2559643 0.11143983 0.42264128 -338.45616 0 1565300 -338.45616 -338.45616 0.058479441 0.097325755 0.15574823 -0.077635666 -338.45616 0 1565400 -338.45616 -338.45616 -0.011253148 -0.003161866 -0.096816531 0.066218954 -338.45616 0 1565500 -338.45616 -338.45616 -0.040397829 -0.027765982 -0.04362938 -0.049798124 -338.45616 0 1565600 -338.45616 -338.45616 0.01162799 0.032141917 0.011339753 -0.0085976981 -338.45616 0 1565700 -338.45616 -338.45616 0.021661878 0.01036773 0.025330052 0.029287852 -338.45616 0 1565722 -338.45616 -338.45616 -0.0042012629 -0.0066253947 -0.012529503 0.0065511086 -338.45616 0 Loop time of 40.9126 on 1 procs for 1020 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 = -338.453997715 -338.45616259 -338.45616259 Force two-norm initial, final = 0.782204 2.29712e-05 Force max component initial, final = 0.654524 1.48934e-05 Final line search alpha, max atom move = 1 1.48934e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.403 | 37.403 | 37.403 | 0.0 | 91.42 Neigh | 1.1798 | 1.1798 | 1.1798 | 0.0 | 2.88 Comm | 0.6642 | 0.6642 | 0.6642 | 0.0 | 1.62 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.023163 | 0.023163 | 0.023163 | 0.0 | 0.06 Other | | 1.642 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565722 -338.54418 -338.54418 -112.97121 331.98022 -86.823389 -584.07047 -338.54418 0 1565800 -338.54661 -338.54661 -26.514853 -43.87246 -11.566535 -24.105562 -338.54661 0 1565900 -338.54666 -338.54666 -0.049243723 -0.4267176 3.1267347 -2.8477483 -338.54666 0 1566000 -338.54666 -338.54666 0.48962377 1.6932545 0.37896353 -0.6033467 -338.54666 0 1566100 -338.54666 -338.54666 -0.3649774 -0.36716229 -0.52565131 -0.20211859 -338.54666 0 1566200 -338.54666 -338.54666 -0.008465293 0.068355069 -0.057232732 -0.036518216 -338.54666 0 1566230 -338.54666 -338.54666 -0.0012815972 -0.092949253 0.019431606 0.069672855 -338.54666 0 Loop time of 20.8518 on 1 procs for 508 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 = -338.544176639 -338.546664544 -338.546664544 Force two-norm initial, final = 0.829557 0.000152234 Force max component initial, final = 0.694181 0.000110419 Final line search alpha, max atom move = 1 0.000110419 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 88.31 Neigh | 1.01 | 1.01 | 1.01 | 0.0 | 4.84 Comm | 0.50209 | 0.50209 | 0.50209 | 0.0 | 2.41 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.9235 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566230 -338.63481 -338.63481 -109.66247 333.26294 -85.451873 -576.79847 -338.63481 0 1566300 -338.63722 -338.63722 3.2700658 -3.6518801 0.68285305 12.779224 -338.63722 0 1566400 -338.63732 -338.63732 -1.1048145 -0.98664822 -2.1333759 -0.19441931 -338.63732 0 1566500 -338.63732 -338.63732 0.18714578 1.0028793 0.61403092 -1.0554729 -338.63732 0 1566600 -338.63732 -338.63732 0.083436316 0.29313028 -0.11335088 0.070529544 -338.63732 0 1566700 -338.63732 -338.63732 -0.087446744 -0.025121779 -0.023161319 -0.21405713 -338.63732 0 1566800 -338.63732 -338.63732 -0.02084535 -0.025039923 -0.031550828 -0.0059452973 -338.63732 0 1566900 -338.63732 -338.63732 -0.00028184846 0.0015087411 0.0010520644 -0.0034063509 -338.63732 0 1567000 -338.63732 -338.63732 -0.00013497478 -0.0001321365 -0.00013017792 -0.00014260991 -338.63732 0 1567078 -338.63732 -338.63732 -1.5354642e-08 1.1321814e-07 -8.5916765e-08 -7.3365297e-08 -338.63732 0 Loop time of 32.8442 on 1 procs for 848 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 = -338.634813239 -338.637317861 -338.637317861 Force two-norm initial, final = 0.822642 4.62682e-10 Force max component initial, final = 0.685412 1.34469e-10 Final line search alpha, max atom move = 1 1.34469e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.902 | 29.902 | 29.902 | 0.0 | 91.04 Neigh | 1.1547 | 1.1547 | 1.1547 | 0.0 | 3.52 Comm | 0.47991 | 0.47991 | 0.47991 | 0.0 | 1.46 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 0.01 Other | | 1.305 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 89 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 : 1567078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567078 -338.71918 -338.71918 -101.52231 307.79859 -80.878609 -531.4869 -338.71918 0 1567100 -338.72109 -338.72109 -15.905898 2.5998013 5.8391447 -56.15664 -338.72109 0 1567200 -338.72135 -338.72135 0.87400829 0.15378353 0.16075826 2.3074831 -338.72135 0 1567300 -338.72136 -338.72136 0.96554231 1.4597413 -0.38821322 1.8250989 -338.72136 0 1567400 -338.72136 -338.72136 0.088306225 -0.2146819 0.43637239 0.043228182 -338.72136 0 1567500 -338.72136 -338.72136 -0.2861533 -0.25542475 -0.3522079 -0.25082726 -338.72136 0 1567600 -338.72136 -338.72136 0.0088367823 0.00039799003 -0.02956088 0.055673237 -338.72136 0 1567692 -338.72136 -338.72136 0.0063708157 0.0018556445 0.0034445961 0.013812206 -338.72136 0 Loop time of 23.4467 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.719182529 -338.721357571 -338.721357571 Force two-norm initial, final = 0.758877 1.74718e-05 Force max component initial, final = 0.631448 1.64128e-05 Final line search alpha, max atom move = 1 1.64128e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.223 | 21.223 | 21.223 | 0.0 | 90.52 Neigh | 0.81748 | 0.81748 | 0.81748 | 0.0 | 3.49 Comm | 0.46197 | 0.46197 | 0.46197 | 0.0 | 1.97 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.09 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.9219 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1567692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567692 -338.78991 -338.78991 -84.608002 258.59282 -71.502983 -440.91384 -338.78991 0 1567700 -338.79091 -338.79091 4.6844982 32.658074 -57.161282 38.556703 -338.79091 0 1567800 -338.79143 -338.79143 3.6648608 0.91617229 6.0660732 4.0123369 -338.79143 0 1567900 -338.79145 -338.79145 -0.010115045 0.38658526 -0.41877787 0.0018474809 -338.79145 0 1568000 -338.79145 -338.79145 -0.12407413 -0.85646846 0.56771229 -0.083466228 -338.79145 0 1568100 -338.79145 -338.79145 -0.018690438 -0.010211565 -0.019544701 -0.026315048 -338.79145 0 1568200 -338.79145 -338.79145 0.019369363 0.020819404 0.020240457 0.017048228 -338.79145 0 1568300 -338.79145 -338.79145 4.6858112e-05 0.00022585464 0.00047208064 -0.00055736094 -338.79145 0 1568400 -338.79145 -338.79145 3.0522525e-07 1.5305046e-05 -8.4667953e-06 -5.9225752e-06 -338.79145 0 1568407 -338.79145 -338.79145 -6.9791783e-08 1.8589551e-05 1.6794749e-05 -3.5593676e-05 -338.79145 0 Loop time of 27.1069 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.789912031 -338.791446192 -338.791446192 Force two-norm initial, final = 0.632342 7.16333e-08 Force max component initial, final = 0.523755 4.22876e-08 Final line search alpha, max atom move = 1 4.22876e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.383 | 24.383 | 24.383 | 0.0 | 89.95 Neigh | 0.78033 | 0.78033 | 0.78033 | 0.0 | 2.88 Comm | 0.57448 | 0.57448 | 0.57448 | 0.0 | 2.12 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.01 Other | | 1.367 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1568407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568407 -338.83984 -338.83984 -56.937212 189.58791 -54.221256 -306.17829 -338.83984 0 1568500 -338.8406 -338.8406 -2.5979177 -2.0402227 -11.295886 5.5423558 -338.8406 0 1568600 -338.84061 -338.84061 -0.45233898 1.8836523 -1.9260814 -1.3145879 -338.84061 0 1568700 -338.84061 -338.84061 -0.087747259 0.99441563 -1.1281058 -0.12955161 -338.84061 0 1568800 -338.84061 -338.84061 -0.49122898 -0.55993965 -1.319427 0.40567975 -338.84061 0 1568900 -338.84061 -338.84061 0.069530845 0.020199553 -0.0028277399 0.19122072 -338.84061 0 1569000 -338.84061 -338.84061 -0.00063239702 -0.0018416191 -0.003026353 0.0029707811 -338.84061 0 1569100 -338.84061 -338.84061 -0.0006491569 -0.0017888266 -0.0013946212 0.0012359771 -338.84061 0 1569200 -338.84061 -338.84061 -5.8773684e-08 -8.8276253e-07 3.5603532e-07 3.5040616e-07 -338.84061 0 1569300 -338.84061 -338.84061 1.1756752e-08 1.3769171e-08 3.894108e-09 1.7606977e-08 -338.84061 0 1569328 -338.84061 -338.84061 4.8646534e-09 1.2376072e-09 1.6810892e-08 -3.4545394e-09 -338.84061 0 Loop time of 34.4296 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.839842633 -338.840611532 -338.840611532 Force two-norm initial, final = 0.446242 2.82313e-11 Force max component initial, final = 0.363658 1.9967e-11 Final line search alpha, max atom move = 1 1.9967e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.667 | 31.667 | 31.667 | 0.0 | 91.98 Neigh | 0.55907 | 0.55907 | 0.55907 | 0.0 | 1.62 Comm | 0.59835 | 0.59835 | 0.59835 | 0.0 | 1.74 Output | 0.016792 | 0.016792 | 0.016792 | 0.0 | 0.05 Modify | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.01 Other | | 1.586 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1569328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569328 -338.86321 -338.86321 -29.365952 91.976093 -33.783026 -146.29092 -338.86321 0 1569400 -338.8634 -338.8634 -4.7350285 -18.723376 -0.95192475 5.4702158 -338.8634 0 1569500 -338.8634 -338.8634 0.45129452 0.73921274 -0.63505651 1.2497273 -338.8634 0 1569600 -338.8634 -338.8634 0.20924163 -0.1720274 0.99656089 -0.19680859 -338.8634 0 1569700 -338.8634 -338.8634 -0.52726386 -0.052338234 -0.70923478 -0.82021858 -338.8634 0 1569800 -338.8634 -338.8634 0.089776093 0.14484683 -0.28952985 0.4140113 -338.8634 0 1569900 -338.8634 -338.8634 -0.051221685 -0.079671501 0.021036908 -0.095030462 -338.8634 0 1570000 -338.8634 -338.8634 -0.0081904225 -0.066489595 -0.092385325 0.13430365 -338.8634 0 1570100 -338.8634 -338.8634 0.02581403 0.014589173 0.035999527 0.026853391 -338.8634 0 1570200 -338.8634 -338.8634 -1.7950905e-06 -0.0017028436 -0.0009731929 0.0026706512 -338.8634 0 1570300 -338.8634 -338.8634 2.2479281e-06 -2.1961714e-07 -1.5596357e-06 8.523037e-06 -338.8634 0 1570400 -338.8634 -338.8634 -1.794064e-06 -1.6143189e-06 -1.445852e-06 -2.3220212e-06 -338.8634 0 1570442 -338.8634 -338.8634 -2.6252664e-07 -1.0678793e-07 5.5117204e-07 -1.231964e-06 -338.8634 0 Loop time of 41.2471 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.863214942 -338.863401336 -338.863401336 Force two-norm initial, final = 0.215906 1.62409e-09 Force max component initial, final = 0.17374 1.4632e-09 Final line search alpha, max atom move = 1 1.4632e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.251 | 38.251 | 38.251 | 0.0 | 92.74 Neigh | 0.37215 | 0.37215 | 0.37215 | 0.0 | 0.90 Comm | 0.60457 | 0.60457 | 0.60457 | 0.0 | 1.47 Output | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.00 Modify | 0.002856 | 0.002856 | 0.002856 | 0.0 | 0.01 Other | | 2.016 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1570442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570442 -338.85695 -338.85695 7.8256169 -8.9111095 -8.2792447 40.667205 -338.85695 0 1570500 -338.85698 -338.85698 1.5051642 3.9442802 -1.3576759 1.9288883 -338.85698 0 1570600 -338.85699 -338.85699 -1.2081407 -2.3552579 -1.3857158 0.11655172 -338.85699 0 1570700 -338.85699 -338.85699 0.1521199 -0.92725429 0.084203304 1.2994107 -338.85699 0 1570800 -338.85699 -338.85699 -0.10042998 -0.11754603 -0.13871358 -0.045030337 -338.85699 0 1570900 -338.85699 -338.85699 -0.011855312 -0.084428743 0.122194 -0.073331194 -338.85699 0 1571000 -338.85699 -338.85699 0.0082262918 0.022454218 -0.0047724018 0.0069970589 -338.85699 0 1571100 -338.85699 -338.85699 0.00018441754 0.00016912448 0.0014786209 -0.0010944928 -338.85699 0 1571200 -338.85699 -338.85699 -1.0982165e-06 1.2705426e-05 -1.5381404e-05 -6.1867158e-07 -338.85699 0 1571300 -338.85699 -338.85699 8.4711203e-09 6.7696402e-09 5.4515567e-09 1.3192164e-08 -338.85699 0 1571372 -338.85699 -338.85699 -4.1876845e-09 -8.3622009e-09 -6.6647627e-09 2.4639102e-09 -338.85699 0 Loop time of 34.5867 on 1 procs for 930 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 = -338.856952992 -338.856986283 -338.856986283 Force two-norm initial, final = 0.0556729 1.47097e-11 Force max component initial, final = 0.0482957 9.93104e-12 Final line search alpha, max atom move = 1 9.93104e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.433 | 32.433 | 32.433 | 0.0 | 93.77 Neigh | 0.064917 | 0.064917 | 0.064917 | 0.0 | 0.19 Comm | 0.55274 | 0.55274 | 0.55274 | 0.0 | 1.60 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.07 Other | | 1.512 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571372 -338.82149 -338.82149 43.355974 -113.03602 18.650504 224.45344 -338.82149 0 1571400 -338.82186 -338.82186 -2.5902924 -3.8244032 -4.1151381 0.16866422 -338.82186 0 1571500 -338.82189 -338.82189 0.23318449 -6.5973345 4.4312919 2.8655961 -338.82189 0 1571600 -338.8219 -338.8219 1.0061315 1.9182435 -0.0091730681 1.1093242 -338.8219 0 1571700 -338.8219 -338.8219 -0.91095141 -0.14557973 -0.85837268 -1.7289018 -338.8219 0 1571800 -338.8219 -338.8219 0.30466122 0.32833993 0.19844009 0.38720364 -338.8219 0 1571900 -338.8219 -338.8219 0.0030250883 0.0053942153 0.0057201798 -0.00203913 -338.8219 0 1572000 -338.8219 -338.8219 0.0027799056 0.0029088646 0.004689477 0.00074137524 -338.8219 0 1572100 -338.8219 -338.8219 -5.4761186e-07 -1.0804242e-06 5.9641733e-07 -1.1588287e-06 -338.8219 0 1572119 -338.8219 -338.8219 -2.0519896e-05 -2.2350433e-05 -2.206749e-05 -1.7141766e-05 -338.8219 0 Loop time of 29.482 on 1 procs for 747 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 = -338.821487739 -338.821895702 -338.821895702 Force two-norm initial, final = 0.310202 4.79705e-08 Force max component initial, final = 0.26656 2.65482e-08 Final line search alpha, max atom move = 1 2.65482e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.163 | 27.163 | 27.163 | 0.0 | 92.13 Neigh | 0.37143 | 0.37143 | 0.37143 | 0.0 | 1.26 Comm | 0.63588 | 0.63588 | 0.63588 | 0.0 | 2.16 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 1.309 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572119 -338.76074 -338.76074 75.325165 -204.64602 40.410355 390.21116 -338.76074 0 1572200 -338.76189 -338.76189 1.1807502 1.0751678 0.62974456 1.8373381 -338.76189 0 1572300 -338.7619 -338.7619 0.53292615 -0.50141532 -0.84362735 2.9438211 -338.7619 0 1572400 -338.7619 -338.7619 -0.23810761 -0.66338929 0.14803478 -0.19896832 -338.7619 0 1572500 -338.7619 -338.7619 -0.073299888 -0.091232964 -0.18825812 0.05959142 -338.7619 0 1572600 -338.7619 -338.7619 -0.10475041 -0.11205286 -0.078392774 -0.12380559 -338.7619 0 1572700 -338.7619 -338.7619 -0.011924906 -0.038781963 -0.019717341 0.022724587 -338.7619 0 1572800 -338.7619 -338.7619 0.0058736557 -0.048443251 -0.042058399 0.10812262 -338.7619 0 1572870 -338.7619 -338.7619 0.0018603902 0.0018375748 0.0019228029 0.0018207929 -338.7619 0 Loop time of 29.8567 on 1 procs for 751 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 = -338.760738476 -338.761899572 -338.761899572 Force two-norm initial, final = 0.543382 7.53834e-06 Force max component initial, final = 0.463442 2.28372e-06 Final line search alpha, max atom move = 1 2.28372e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.298 | 27.298 | 27.298 | 0.0 | 91.43 Neigh | 0.62378 | 0.62378 | 0.62378 | 0.0 | 2.09 Comm | 0.56803 | 0.56803 | 0.56803 | 0.0 | 1.90 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 1.365 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572870 -338.68108 -338.68108 99.928473 -277.04969 59.145197 517.68991 -338.68108 0 1572900 -338.68292 -338.68292 -16.570337 9.9906128 -1.1489998 -58.552625 -338.68292 0 1573000 -338.68306 -338.68306 9.3165119 4.6148525 3.5588496 19.775834 -338.68306 0 1573100 -338.68307 -338.68307 -1.5022084 -1.4793472 -3.7524707 0.72519273 -338.68307 0 1573200 -338.68307 -338.68307 -1.7319598 -3.0120368 -2.5302305 0.34638803 -338.68307 0 1573300 -338.68307 -338.68307 -0.020678364 -0.0071076245 -0.11506078 0.060133309 -338.68307 0 1573400 -338.68307 -338.68307 0.18405218 0.26029997 0.075021682 0.21683488 -338.68307 0 1573500 -338.68307 -338.68307 -0.0068082797 -0.010028465 0.018012447 -0.028408821 -338.68307 0 1573562 -338.68307 -338.68307 0.065306048 0.071803757 0.046396005 0.077718382 -338.68307 0 Loop time of 28.4203 on 1 procs for 692 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 = -338.68108061 -338.683068191 -338.683068191 Force two-norm initial, final = 0.724281 0.000143133 Force max component initial, final = 0.614912 9.22986e-05 Final line search alpha, max atom move = 1 9.22986e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.274 | 25.274 | 25.274 | 0.0 | 88.93 Neigh | 1.4815 | 1.4815 | 1.4815 | 0.0 | 5.21 Comm | 0.51343 | 0.51343 | 0.51343 | 0.0 | 1.81 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 1.149 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573562 -338.59002 -338.59002 116.62724 -324.34614 71.090436 603.13741 -338.59002 0 1573600 -338.59248 -338.59248 -36.912631 -38.520636 -39.095649 -33.121607 -338.59248 0 1573700 -338.59262 -338.59262 -1.4352247 -2.4823781 -0.83812347 -0.98517262 -338.59262 0 1573800 -338.59262 -338.59262 -0.014790668 1.093705 0.64504907 -1.783126 -338.59262 0 1573900 -338.59262 -338.59262 0.13170564 0.11266587 0.32219415 -0.039743089 -338.59262 0 1574000 -338.59262 -338.59262 0.098337032 0.13077027 0.10136397 0.062876855 -338.59262 0 1574100 -338.59262 -338.59262 -0.00026691716 -0.0044946717 0.0059107786 -0.0022168584 -338.59262 0 1574154 -338.59262 -338.59262 -0.0025109071 -0.0066838283 0.0017078878 -0.0025567808 -338.59262 0 Loop time of 24.145 on 1 procs for 592 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 = -338.590019495 -338.592620738 -338.592620738 Force two-norm initial, final = 0.8445 8.99308e-06 Force max component initial, final = 0.716513 7.94404e-06 Final line search alpha, max atom move = 1 7.94404e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.49 | 21.49 | 21.49 | 0.0 | 89.00 Neigh | 1.0698 | 1.0698 | 1.0698 | 0.0 | 4.43 Comm | 0.5163 | 0.5163 | 0.5163 | 0.0 | 2.14 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 1.067 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1574154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574154 -338.49494 -338.49494 123.61736 -346.9309 79.129055 638.65391 -338.49494 0 1574200 -338.49767 -338.49767 1.823329 -14.183964 1.0674441 18.586507 -338.49767 0 1574300 -338.49778 -338.49778 -0.50178288 2.8705143 0.90250873 -5.2783716 -338.49778 0 1574400 -338.49779 -338.49779 0.61506772 -0.70015585 0.75380332 1.7915557 -338.49779 0 1574500 -338.49779 -338.49779 0.77054756 1.5233525 0.81030975 -0.022019575 -338.49779 0 1574600 -338.49779 -338.49779 0.096953451 -0.12883466 0.24906847 0.17062655 -338.49779 0 1574700 -338.49779 -338.49779 0.00194155 -0.0057903799 -0.0095888882 0.021203918 -338.49779 0 1574800 -338.49779 -338.49779 0.01227376 0.018007603 0.022530117 -0.0037164393 -338.49779 0 1574900 -338.49779 -338.49779 0.0078121719 -0.0089303189 0.013717345 0.01864949 -338.49779 0 1575000 -338.49779 -338.49779 -0.0012982073 -0.0030725284 0.0034522055 -0.0042742989 -338.49779 0 1575100 -338.49779 -338.49779 0.00060318998 -0.00076013575 0.00069709157 0.0018726141 -338.49779 0 1575190 -338.49779 -338.49779 0.00016263889 0.00021000507 0.00011779851 0.00016011307 -338.49779 0 Loop time of 41.8875 on 1 procs for 1036 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 = -338.494944085 -338.49779177 -338.49779177 Force two-norm initial, final = 0.896407 3.55646e-07 Force max component initial, final = 0.758838 2.49654e-07 Final line search alpha, max atom move = 1 2.49654e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.684 | 37.684 | 37.684 | 0.0 | 89.96 Neigh | 1.5927 | 1.5927 | 1.5927 | 0.0 | 3.80 Comm | 0.69875 | 0.69875 | 0.69875 | 0.0 | 1.67 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.06 Other | | 1.888 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575190 -338.40239 -338.40239 121.50889 -343.32984 76.330341 631.52616 -338.40239 0 1575200 -338.40449 -338.40449 15.507596 48.65738 8.187269 -10.321862 -338.40449 0 1575300 -338.4051 -338.4051 5.906791 -0.23026692 4.7410671 13.209573 -338.4051 0 1575400 -338.4051 -338.4051 1.0919623 0.42221034 2.4735707 0.38010576 -338.4051 0 1575500 -338.4051 -338.4051 -0.83085212 -1.0660302 -1.0845226 -0.34200361 -338.4051 0 1575600 -338.4051 -338.4051 -0.090608417 -0.00048168793 0.033475437 -0.304819 -338.4051 0 1575700 -338.4051 -338.4051 -0.059599442 -0.11634367 -0.13399817 0.071543517 -338.4051 0 1575800 -338.4051 -338.4051 -0.071015363 -0.067422278 -0.071955288 -0.073668524 -338.4051 0 1575900 -338.4051 -338.4051 0.0084780528 0.010975611 0.0076592684 0.0067992788 -338.4051 0 1576000 -338.4051 -338.4051 -0.014138108 -0.021335421 -0.0059029131 -0.01517599 -338.4051 0 1576100 -338.4051 -338.4051 1.3132242e-06 3.3974713e-06 -5.6804581e-06 6.2226595e-06 -338.4051 0 1576122 -338.4051 -338.4051 4.5340193e-06 6.6754467e-06 5.6603846e-06 1.2662267e-06 -338.4051 0 Loop time of 35.7544 on 1 procs for 932 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 = -338.402392172 -338.405101093 -338.405101093 Force two-norm initial, final = 0.885976 1.44003e-08 Force max component initial, final = 0.750522 7.93707e-09 Final line search alpha, max atom move = 1 7.93707e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.501 | 32.501 | 32.501 | 0.0 | 90.90 Neigh | 0.79374 | 0.79374 | 0.79374 | 0.0 | 2.22 Comm | 0.766 | 0.766 | 0.766 | 0.0 | 2.14 Output | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.06 Modify | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 0.01 Other | | 1.671 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1576122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576122 -338.31771 -338.31771 111.22724 -319.3883 70.54406 582.52596 -338.31771 0 1576200 -338.31996 -338.31996 -7.362233 -5.1880191 -8.5365891 -8.3620908 -338.31996 0 1576300 -338.31998 -338.31998 0.31088463 0.42123781 -0.083501142 0.59491721 -338.31998 0 1576400 -338.31998 -338.31998 0.76226328 0.62618163 0.46637995 1.1942282 -338.31998 0 1576500 -338.31998 -338.31998 -0.0099393393 0.11885963 0.088107421 -0.23678507 -338.31998 0 1576600 -338.31998 -338.31998 -0.13520873 -0.15844214 -0.26615126 0.018967205 -338.31998 0 1576700 -338.31998 -338.31998 0.045901741 0.066308349 0.089875696 -0.018478821 -338.31998 0 1576800 -338.31998 -338.31998 -0.042021339 -0.047367486 -0.088300389 0.0096038598 -338.31998 0 1576900 -338.31998 -338.31998 0.0024611169 0.00247624 -0.0034440176 0.0083511284 -338.31998 0 1577000 -338.31998 -338.31998 0.001308131 0.008345432 0.0044883048 -0.0089093439 -338.31998 0 1577100 -338.31998 -338.31998 -0.00014663225 -1.402685e-05 0.00096603134 -0.0013919012 -338.31998 0 1577200 -338.31998 -338.31998 -2.8689674e-05 -6.4665567e-05 3.4748809e-05 -5.6152265e-05 -338.31998 0 1577300 -338.31998 -338.31998 -8.6125077e-08 -1.121567e-07 7.5884196e-08 -2.2210273e-07 -338.31998 0 1577309 -338.31998 -338.31998 -1.7566166e-08 1.5560529e-07 -5.7415129e-08 -1.5088866e-07 -338.31998 0 Loop time of 44.1342 on 1 procs for 1187 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.317714454 -338.319983743 -338.319983743 Force two-norm initial, final = 0.818693 2.75972e-10 Force max component initial, final = 0.692422 1.85041e-10 Final line search alpha, max atom move = 1 1.85041e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.823 | 40.823 | 40.823 | 0.0 | 92.50 Neigh | 0.67151 | 0.67151 | 0.67151 | 0.0 | 1.52 Comm | 0.77292 | 0.77292 | 0.77292 | 0.0 | 1.75 Output | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.00 Modify | 0.0030332 | 0.0030332 | 0.0030332 | 0.0 | 0.01 Other | | 1.863 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577309 -338.24502 -338.24502 96.800732 -275.94056 60.389776 505.95298 -338.24502 0 1577400 -338.24665 -338.24665 -16.378996 -20.753703 -9.5259524 -18.857332 -338.24665 0 1577500 -338.2467 -338.2467 3.9990236 2.8526783 1.1421187 8.0022739 -338.2467 0 1577600 -338.2467 -338.2467 -0.61049903 -0.73946462 1.064073 -2.1561055 -338.2467 0 1577700 -338.2467 -338.2467 0.72932827 2.2503623 0.79020422 -0.85258174 -338.2467 0 1577800 -338.2467 -338.2467 0.25185169 0.15269089 0.19628268 0.40658151 -338.2467 0 1577900 -338.2467 -338.2467 -0.57635424 -0.89740936 -0.50446947 -0.32718391 -338.2467 0 1578000 -338.2467 -338.2467 0.016373336 0.30949271 -0.072492152 -0.18788055 -338.2467 0 1578100 -338.2467 -338.2467 0.030207994 0.13955484 0.058110174 -0.10704104 -338.2467 0 1578200 -338.2467 -338.2467 0.055093639 0.022494765 0.11947105 0.023315107 -338.2467 0 1578300 -338.2467 -338.2467 0.024077753 0.027190294 0.053894132 -0.0088511671 -338.2467 0 1578400 -338.2467 -338.2467 -0.00053058827 -0.0050199175 -0.011105309 0.014533462 -338.2467 0 1578500 -338.2467 -338.2467 0.00036073668 0.026158434 -0.029553321 0.0044770969 -338.2467 0 1578600 -338.2467 -338.2467 0.00803385 0.01159695 0.015915741 -0.0034111407 -338.2467 0 1578700 -338.2467 -338.2467 0.0012585188 0.0024790402 -0.00081502076 0.0021115371 -338.2467 0 1578701 -338.2467 -338.2467 -0.0047230173 -0.0028745621 -0.004876098 -0.0064183919 -338.2467 0 Loop time of 53.2737 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.245019972 -338.246699546 -338.246699546 Force two-norm initial, final = 0.709907 1.12479e-05 Force max component initial, final = 0.60151 7.62974e-06 Final line search alpha, max atom move = 1 7.62974e-06 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.235 | 47.235 | 47.235 | 0.0 | 88.66 Neigh | 2.4809 | 2.4809 | 2.4809 | 0.0 | 4.66 Comm | 1.1147 | 1.1147 | 1.1147 | 0.0 | 2.09 Output | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.00 Modify | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.01 Other | | 2.439 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578701 -338.18738 -338.18738 75.862933 -221.7967 47.774655 401.61085 -338.18738 0 1578800 -338.18842 -338.18842 0.6318583 2.516309 3.1660683 -3.7868025 -338.18842 0 1578900 -338.18843 -338.18843 0.5751452 2.8864055 -1.2215021 0.06053226 -338.18843 0 1579000 -338.18843 -338.18843 -0.73202164 -0.6850827 0.51016652 -2.0211488 -338.18843 0 1579100 -338.18843 -338.18843 0.19064063 -0.093734786 0.19735376 0.46830292 -338.18843 0 1579200 -338.18843 -338.18843 0.18476 0.14301983 0.076291422 0.33496874 -338.18843 0 1579300 -338.18843 -338.18843 0.037991954 0.094811151 -0.10111949 0.1202842 -338.18843 0 1579400 -338.18843 -338.18843 -0.063670286 -0.043133377 -0.12287902 -0.024998459 -338.18843 0 1579500 -338.18843 -338.18843 0.0084843615 0.028206206 -0.013034539 0.010281417 -338.18843 0 1579600 -338.18843 -338.18843 0.00046494047 -0.00076662312 0.0019159977 0.00024544685 -338.18843 0 1579620 -338.18843 -338.18843 0.0086301369 0.0057035593 0.011172366 0.0090144854 -338.18843 0 Loop time of 34.0642 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.187375331 -338.188434269 -338.188434269 Force two-norm initial, final = 0.565106 1.84213e-05 Force max component initial, final = 0.477537 1.32852e-05 Final line search alpha, max atom move = 1 1.32852e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.321 | 31.321 | 31.321 | 0.0 | 91.95 Neigh | 0.47508 | 0.47508 | 0.47508 | 0.0 | 1.39 Comm | 0.63086 | 0.63086 | 0.63086 | 0.0 | 1.85 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.07 Other | | 1.614 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1579620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579620 -338.14688 -338.14688 52.962108 -156.86383 33.725933 282.02423 -338.14688 0 1579700 -338.14741 -338.14741 -8.7756304 -11.252237 -11.255396 -3.8192581 -338.14741 0 1579800 -338.14741 -338.14741 0.22696119 -0.11740396 0.14009009 0.65819745 -338.14741 0 1579900 -338.14741 -338.14741 0.70005063 0.16848548 0.63333434 1.2983321 -338.14741 0 1580000 -338.14741 -338.14741 -0.47036282 -0.77838012 -0.7910411 0.15833276 -338.14741 0 1580100 -338.14741 -338.14741 0.0030964224 0.019126902 0.0050630534 -0.014900689 -338.14741 0 1580200 -338.14741 -338.14741 0.0080222345 0.0078334481 0.0022155596 0.014017696 -338.14741 0 1580300 -338.14741 -338.14741 0.00016188363 0.00031819391 0.00035573063 -0.00018827365 -338.14741 0 1580400 -338.14741 -338.14741 1.2059397e-07 2.3762699e-07 -2.3681953e-08 1.4783686e-07 -338.14741 0 1580500 -338.14741 -338.14741 1.8910111e-08 2.3799754e-08 5.2992868e-08 -2.0062288e-08 -338.14741 0 1580535 -338.14741 -338.14741 -1.0822837e-08 -1.3012559e-08 -1.1384492e-08 -8.0714596e-09 -338.14741 0 Loop time of 33.7186 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.146880419 -338.147407282 -338.147407282 Force two-norm initial, final = 0.397601 3.10204e-11 Force max component initial, final = 0.335385 1.54778e-11 Final line search alpha, max atom move = 1 1.54778e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.038 | 31.038 | 31.038 | 0.0 | 92.05 Neigh | 0.35105 | 0.35105 | 0.35105 | 0.0 | 1.04 Comm | 0.51418 | 0.51418 | 0.51418 | 0.0 | 1.52 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.01 Other | | 1.813 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580535 -338.12487 -338.12487 28.628388 -87.145332 18.79612 154.23438 -338.12487 0 1580600 -338.12502 -338.12502 -1.34869 1.3584254 -2.9148256 -2.4896697 -338.12502 0 1580700 -338.12503 -338.12503 0.36598864 0.99815311 0.20297899 -0.10316617 -338.12503 0 1580800 -338.12503 -338.12503 0.38489901 0.94202764 -0.030177116 0.2428465 -338.12503 0 1580900 -338.12503 -338.12503 -0.15925219 -0.046854512 -0.25262659 -0.17827547 -338.12503 0 1581000 -338.12503 -338.12503 -0.033868468 -0.028799918 -0.033039916 -0.039765571 -338.12503 0 1581100 -338.12503 -338.12503 -0.014596884 -0.022265824 -0.028137911 0.006613083 -338.12503 0 1581153 -338.12503 -338.12503 0.0020179182 0.010876182 -0.035945234 0.031122807 -338.12503 0 Loop time of 22.7873 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.124865825 -338.125028186 -338.125028186 Force two-norm initial, final = 0.218433 8.9766e-05 Force max component initial, final = 0.183433 4.27511e-05 Final line search alpha, max atom move = 1 4.27511e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.112 | 21.112 | 21.112 | 0.0 | 92.65 Neigh | 0.20488 | 0.20488 | 0.20488 | 0.0 | 0.90 Comm | 0.32517 | 0.32517 | 0.32517 | 0.0 | 1.43 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.01 Other | | 1.143 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1581153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581153 -338.12203 -338.12203 3.2182563 -12.015682 1.3261353 20.344316 -338.12203 0 1581200 -338.12204 -338.12204 1.9530569 2.6458442 0.038236455 3.1750901 -338.12204 0 1581300 -338.12204 -338.12204 -0.042988348 0.49746968 -1.1818809 0.55544619 -338.12204 0 1581400 -338.12204 -338.12204 0.19052203 0.016626636 0.12871383 0.42622562 -338.12204 0 1581500 -338.12204 -338.12204 -0.088308487 -0.10721507 -0.15589155 -0.0018188435 -338.12204 0 1581600 -338.12204 -338.12204 0.065484017 0.19968127 0.089745503 -0.092974719 -338.12204 0 1581700 -338.12204 -338.12204 0.00082193363 -0.041018605 0.031537353 0.011947053 -338.12204 0 1581800 -338.12204 -338.12204 0.0054222263 -0.0035427847 0.028024254 -0.0082147901 -338.12204 0 1581900 -338.12204 -338.12204 -0.0089220937 -0.0089401117 -0.01080632 -0.0070198496 -338.12204 0 1581950 -338.12204 -338.12204 -1.2312646e-05 -0.0002137475 3.191212e-05 0.00014489744 -338.12204 0 Loop time of 28.964 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.122025211 -338.12203707 -338.12203707 Force two-norm initial, final = 0.0316073 3.11103e-07 Force max component initial, final = 0.024197 2.54229e-07 Final line search alpha, max atom move = 1 2.54229e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.177 | 27.177 | 27.177 | 0.0 | 93.83 Neigh | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.39 Comm | 0.42367 | 0.42367 | 0.42367 | 0.0 | 1.46 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.01 Other | | 1.247 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1581950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581950 -338.13843 -338.13843 -23.299359 58.851863 -14.471254 -114.27868 -338.13843 0 1582000 -338.13851 -338.13851 5.5639787 2.866584 6.0859647 7.7393873 -338.13851 0 1582100 -338.13852 -338.13852 -1.4907735 -2.3138809 -3.778642 1.6202025 -338.13852 0 1582200 -338.13852 -338.13852 -0.56910732 -1.2356773 -0.91219551 0.44055081 -338.13852 0 1582300 -338.13852 -338.13852 0.78475492 0.37245281 0.56069798 1.421114 -338.13852 0 1582400 -338.13852 -338.13852 0.32003854 0.27950873 0.51705293 0.16355396 -338.13852 0 1582500 -338.13852 -338.13852 0.31189906 0.19401713 0.44042332 0.30125673 -338.13852 0 1582600 -338.13852 -338.13852 -0.079119927 -0.079083949 -0.095235202 -0.06304063 -338.13852 0 1582700 -338.13852 -338.13852 0.013550758 0.002496053 -0.041071212 0.079227432 -338.13852 0 1582800 -338.13852 -338.13852 0.0088557895 0.020671988 0.012044638 -0.0061492574 -338.13852 0 1582900 -338.13852 -338.13852 0.0079391514 0.0085267788 0.0047711919 0.010519483 -338.13852 0 1583000 -338.13852 -338.13852 0.00052540652 0.00010239372 -0.0009898408 0.0024636667 -338.13852 0 1583100 -338.13852 -338.13852 7.5577426e-09 1.3956466e-08 -8.4323539e-09 1.7149116e-08 -338.13852 0 1583200 -338.13852 -338.13852 -5.8773006e-09 -3.2181606e-08 -2.768171e-08 4.2231414e-08 -338.13852 0 1583243 -338.13852 -338.13852 -2.554207e-09 -4.558149e-09 -2.4113109e-09 -6.931611e-10 -338.13852 0 Loop time of 47.7922 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.138428224 -338.138520911 -338.138520911 Force two-norm initial, final = 0.158904 7.2972e-12 Force max component initial, final = 0.135921 5.42094e-12 Final line search alpha, max atom move = 1 5.42094e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.787 | 43.787 | 43.787 | 0.0 | 91.62 Neigh | 0.70333 | 0.70333 | 0.70333 | 0.0 | 1.47 Comm | 1.0901 | 1.0901 | 1.0901 | 0.0 | 2.28 Output | 0.021212 | 0.021212 | 0.021212 | 0.0 | 0.04 Modify | 0.060368 | 0.060368 | 0.060368 | 0.0 | 0.13 Other | | 2.13 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1583243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583243 -338.17356 -338.17356 -45.491434 132.47725 -28.653587 -240.29797 -338.17356 0 1583300 -338.17394 -338.17394 2.1956401 0.63250252 -1.1466379 7.1010556 -338.17394 0 1583400 -338.17395 -338.17395 0.2392931 -0.20475163 0.94919506 -0.026564124 -338.17395 0 1583500 -338.17395 -338.17395 -0.76306964 -0.12763203 -0.32222506 -1.8393518 -338.17395 0 1583600 -338.17395 -338.17395 0.012341214 0.073926629 -0.0088697494 -0.028033239 -338.17395 0 1583700 -338.17395 -338.17395 -0.025433031 -0.01703079 0.032839756 -0.092108059 -338.17395 0 1583783 -338.17395 -338.17395 0.0023341411 0.001028018 -0.037994019 0.043968425 -338.17395 0 Loop time of 20.164 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 = -338.173562065 -338.173951249 -338.173951249 Force two-norm initial, final = 0.338041 7.47304e-05 Force max component initial, final = 0.285795 5.22958e-05 Final line search alpha, max atom move = 1 5.22958e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.571 | 18.571 | 18.571 | 0.0 | 92.10 Neigh | 0.4239 | 0.4239 | 0.4239 | 0.0 | 2.10 Comm | 0.26149 | 0.26149 | 0.26149 | 0.0 | 1.30 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.01 Other | | 0.9055 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 1583783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583783 -338.22626 -338.22626 -68.029633 195.94523 -42.634482 -357.39964 -338.22626 0 1583800 -338.22697 -338.22697 -11.258513 -2.8462991 -8.4676505 -22.46159 -338.22697 0 1583900 -338.22712 -338.22712 0.5235954 0.79167619 -0.026938348 0.80604835 -338.22712 0 1584000 -338.22712 -338.22712 -1.6044919 -1.4083599 -2.4453054 -0.95981022 -338.22712 0 1584100 -338.22712 -338.22712 -0.48747248 -0.89168353 -0.79699751 0.22626359 -338.22712 0 1584200 -338.22712 -338.22712 0.096414838 -0.02237108 0.090953207 0.22066239 -338.22712 0 1584300 -338.22712 -338.22712 -0.16828257 -0.176333 -0.15318237 -0.17533234 -338.22712 0 1584400 -338.22712 -338.22712 0.0021398306 -0.017091867 -0.02398357 0.047494929 -338.22712 0 1584500 -338.22712 -338.22712 -0.066590677 -0.17192489 -0.033822252 0.0059751114 -338.22712 0 1584600 -338.22712 -338.22712 -0.00097691773 -0.0079300195 -0.0030295225 0.0080287888 -338.22712 0 1584700 -338.22712 -338.22712 -0.001773594 -0.0059517099 0.0038301851 -0.0031992572 -338.22712 0 1584800 -338.22712 -338.22712 0.00064706148 0.0061745935 -0.0012382576 -0.0029951515 -338.22712 0 1584900 -338.22712 -338.22712 2.7886507e-08 -1.525155e-10 -8.46709e-07 9.3052103e-07 -338.22712 0 1585000 -338.22712 -338.22712 -5.5762585e-08 3.7771781e-07 -4.7132007e-07 -7.3685489e-08 -338.22712 0 1585100 -338.22712 -338.22712 3.1647046e-08 -3.9642005e-09 -3.2253835e-09 1.0213072e-07 -338.22712 0 1585178 -338.22712 -338.22712 -9.2824855e-09 -1.5291566e-09 -1.3993767e-09 -2.4918923e-08 -338.22712 0 Loop time of 51.4148 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.226262017 -338.227124451 -338.227124451 Force two-norm initial, final = 0.502023 3.10086e-11 Force max component initial, final = 0.425034 2.96369e-11 Final line search alpha, max atom move = 1 2.96369e-11 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.294 | 47.294 | 47.294 | 0.0 | 91.99 Neigh | 0.806 | 0.806 | 0.806 | 0.0 | 1.57 Comm | 0.96363 | 0.96363 | 0.96363 | 0.0 | 1.87 Output | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.00 Modify | 0.01982 | 0.01982 | 0.01982 | 0.0 | 0.04 Other | | 2.33 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585178 -338.29466 -338.29466 -88.616823 250.28892 -55.878428 -460.26096 -338.29466 0 1585200 -338.29595 -338.29595 -10.840171 -1.9012469 -13.62156 -16.997705 -338.29595 0 1585300 -338.2961 -338.2961 0.16363796 5.1811987 0.95554926 -5.6458341 -338.2961 0 1585400 -338.29611 -338.29611 -0.090076774 -0.62584648 0.37614308 -0.020526928 -338.29611 0 1585500 -338.29611 -338.29611 -0.18739716 -0.74014364 0.76086693 -0.58291478 -338.29611 0 1585600 -338.29611 -338.29611 -0.00663448 -0.037027162 0.0098863482 0.0072373732 -338.29611 0 1585700 -338.29611 -338.29611 -0.0023132674 -0.0065907275 0.003331227 -0.0036803018 -338.29611 0 1585800 -338.29611 -338.29611 -0.00045388551 -0.0018393039 0.00036148928 0.00011615807 -338.29611 0 1585900 -338.29611 -338.29611 1.7968496e-07 2.319732e-05 -2.373692e-05 1.0786544e-06 -338.29611 0 1585930 -338.29611 -338.29611 1.6762618e-07 2.170833e-06 -1.0056426e-05 8.3884712e-06 -338.29611 0 Loop time of 28.1598 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.294660559 -338.296106977 -338.296106977 Force two-norm initial, final = 0.645378 3.01948e-08 Force max component initial, final = 0.547297 1.19574e-08 Final line search alpha, max atom move = 1 1.19574e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.651 | 25.651 | 25.651 | 0.0 | 91.09 Neigh | 0.92972 | 0.92972 | 0.92972 | 0.0 | 3.30 Comm | 0.61936 | 0.61936 | 0.61936 | 0.0 | 2.20 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.08 Other | | 0.9373 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1585930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585930 -338.37599 -338.37599 -101.92811 295.84514 -64.218181 -537.41129 -338.37599 0 1586000 -338.37797 -338.37797 6.8998736 -7.5702804 10.758987 17.510914 -338.37797 0 1586100 -338.37802 -338.37802 2.5236248 -1.1822956 3.401179 5.351991 -338.37802 0 1586200 -338.37802 -338.37802 0.036282152 -0.27314277 -2.4790857 2.8610749 -338.37802 0 1586300 -338.37802 -338.37802 -0.040361393 0.0034169173 1.0810918 -1.2055929 -338.37802 0 1586400 -338.37802 -338.37802 0.24712669 0.20141536 0.37260851 0.1673562 -338.37802 0 1586500 -338.37802 -338.37802 -0.041614637 -0.081676069 -0.038247494 -0.0049203481 -338.37802 0 1586600 -338.37802 -338.37802 -0.0035666222 0.0019851479 -0.0048469876 -0.0078380269 -338.37802 0 1586700 -338.37802 -338.37802 1.1882642e-06 1.8876209e-06 1.010547e-07 1.5761171e-06 -338.37802 0 1586800 -338.37802 -338.37802 1.3943603e-09 1.7306605e-08 5.5114625e-08 -6.823815e-08 -338.37802 0 1586861 -338.37802 -338.37802 9.8193693e-09 1.1429913e-08 4.6519469e-09 1.3376248e-08 -338.37802 0 Loop time of 35.1442 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.375994004 -338.378020631 -338.378020631 Force two-norm initial, final = 0.755703 3.20096e-11 Force max component initial, final = 0.638939 1.59054e-11 Final line search alpha, max atom move = 1 1.59054e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.463 | 31.463 | 31.463 | 0.0 | 89.53 Neigh | 1.1695 | 1.1695 | 1.1695 | 0.0 | 3.33 Comm | 0.88951 | 0.88951 | 0.88951 | 0.0 | 2.53 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.07 Other | | 1.598 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586861 -338.46645 -338.46645 -114.08662 320.64835 -70.569124 -592.33909 -338.46645 0 1586900 -338.46881 -338.46881 -16.780881 0.25491726 -18.726489 -31.871073 -338.46881 0 1587000 -338.46895 -338.46895 -0.32500727 0.31045697 -7.6926457 6.4071669 -338.46895 0 1587100 -338.46895 -338.46895 -0.38251379 0.68598914 -1.653454 -0.18007652 -338.46895 0 1587200 -338.46895 -338.46895 0.7554069 0.82000663 0.3455755 1.1006386 -338.46895 0 1587300 -338.46895 -338.46895 -0.21499301 -0.13712123 -0.059418973 -0.44843884 -338.46895 0 1587400 -338.46895 -338.46895 0.041025043 0.077370888 0.086482045 -0.040777803 -338.46895 0 1587500 -338.46895 -338.46895 -0.044121562 -0.065134672 -0.0824182 0.015188185 -338.46895 0 1587600 -338.46895 -338.46895 0.0056891912 0.0057696283 0.0071288129 0.0041691323 -338.46895 0 1587692 -338.46895 -338.46895 -0.0023584331 -0.0013984599 -0.0043133805 -0.0013634588 -338.46895 0 Loop time of 31.4211 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.466451053 -338.468953163 -338.468953163 Force two-norm initial, final = 0.82987 5.97921e-06 Force max component initial, final = 0.704122 5.12704e-06 Final line search alpha, max atom move = 1 5.12704e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.265 | 28.265 | 28.265 | 0.0 | 89.96 Neigh | 1.0338 | 1.0338 | 1.0338 | 0.0 | 3.29 Comm | 0.78771 | 0.78771 | 0.78771 | 0.0 | 2.51 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.06 Other | | 1.316 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1587692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587692 -338.56109 -338.56109 -115.97674 332.56374 -72.019799 -608.47416 -338.56109 0 1587700 -338.56289 -338.56289 13.647194 88.156914 -62.956884 15.741553 -338.56289 0 1587800 -338.5638 -338.5638 5.8950154 -9.9892501 30.451845 -2.7775483 -338.5638 0 1587900 -338.56381 -338.56381 -0.79156945 -1.3644115 1.1173837 -2.1276806 -338.56381 0 1588000 -338.56381 -338.56381 -0.24038197 -0.31049066 -0.79976232 0.38910706 -338.56381 0 1588100 -338.56381 -338.56381 -0.17072644 -0.0037478759 -0.24621296 -0.26221848 -338.56381 0 1588200 -338.56381 -338.56381 -0.03621705 -0.093272767 -0.039528035 0.024149654 -338.56381 0 1588300 -338.56381 -338.56381 -0.0033956647 -0.007443974 0.010143767 -0.012886787 -338.56381 0 1588309 -338.56381 -338.56381 -0.0096253701 -0.0094988471 -0.0010755836 -0.01830168 -338.56381 0 Loop time of 23.4564 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.561090864 -338.563813484 -338.563813484 Force two-norm initial, final = 0.854544 2.64063e-05 Force max component initial, final = 0.723165 2.17548e-05 Final line search alpha, max atom move = 1 2.17548e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.223 | 21.223 | 21.223 | 0.0 | 90.48 Neigh | 0.82075 | 0.82075 | 0.82075 | 0.0 | 3.50 Comm | 0.50786 | 0.50786 | 0.50786 | 0.0 | 2.17 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.01 Other | | 0.9024 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1588309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588309 -338.65376 -338.65376 -113.24599 319.10097 -69.514746 -589.32421 -338.65376 0 1588400 -338.65634 -338.65634 -13.250807 -8.9349538 -16.552367 -14.2651 -338.65634 0 1588500 -338.65637 -338.65637 -0.86302321 0.5785725 -1.0016242 -2.1660179 -338.65637 0 1588600 -338.65637 -338.65637 0.55694979 1.0199115 -1.2128584 1.8637964 -338.65637 0 1588700 -338.65637 -338.65637 -0.30285024 -0.23218124 -0.095913871 -0.5804556 -338.65637 0 1588800 -338.65637 -338.65637 -0.0036026157 -0.0011216324 0.011937463 -0.021623678 -338.65637 0 1588830 -338.65637 -338.65637 -0.014463989 -0.029282757 -0.037665792 0.023556581 -338.65637 0 Loop time of 19.7343 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.653757632 -338.656366067 -338.656366067 Force two-norm initial, final = 0.82609 6.7392e-05 Force max component initial, final = 0.700263 4.47542e-05 Final line search alpha, max atom move = 1 4.47542e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.553 | 17.553 | 17.553 | 0.0 | 88.94 Neigh | 0.78204 | 0.78204 | 0.78204 | 0.0 | 3.96 Comm | 0.3566 | 0.3566 | 0.3566 | 0.0 | 1.81 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.01 Other | | 1.041 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1588830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588830 -338.73742 -338.73742 -101.47154 281.486 -60.672192 -525.22842 -338.73742 0 1588900 -338.73952 -338.73952 -4.6766385 -1.6807712 -27.830236 15.481091 -338.73952 0 1589000 -338.73955 -338.73955 2.0586081 1.6746994 2.9806383 1.5204866 -338.73955 0 1589100 -338.73955 -338.73955 -0.51971125 1.0681103 -2.7189209 0.091676935 -338.73955 0 1589200 -338.73955 -338.73955 0.14032736 0.20213766 0.023686908 0.19515752 -338.73955 0 1589300 -338.73955 -338.73955 0.19525084 -0.1095502 0.32860787 0.36669485 -338.73955 0 1589400 -338.73955 -338.73955 0.24474902 0.2297559 0.47046753 0.034023627 -338.73955 0 1589500 -338.73955 -338.73955 0.058873216 0.088230379 0.075398704 0.012990566 -338.73955 0 1589600 -338.73955 -338.73955 8.318197e-06 0.065810748 -0.12756723 0.061781436 -338.73955 0 1589700 -338.73955 -338.73955 -0.015818218 -0.078360182 -0.069253246 0.10015878 -338.73955 0 1589800 -338.73955 -338.73955 -0.0030238314 -0.03061643 0.0018319042 0.019713031 -338.73955 0 1589900 -338.73955 -338.73955 0.0014608247 -0.038722935 0.068863098 -0.025757689 -338.73955 0 1590000 -338.73955 -338.73955 -9.4245613e-05 -0.00012587565 -7.6722964e-05 -8.0138227e-05 -338.73955 0 1590100 -338.73955 -338.73955 -3.870773e-08 -1.4711066e-07 -1.3071766e-07 1.6170513e-07 -338.73955 0 1590167 -338.73955 -338.73955 -2.2440481e-08 3.3394342e-10 -1.4714518e-08 -5.2940869e-08 -338.73955 0 Loop time of 49.2405 on 1 procs for 1337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.737420997 -338.739550185 -338.739550185 Force two-norm initial, final = 0.734788 8.59947e-11 Force max component initial, final = 0.62399 6.29064e-11 Final line search alpha, max atom move = 1 6.29064e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.754 | 45.754 | 45.754 | 0.0 | 92.92 Neigh | 0.43852 | 0.43852 | 0.43852 | 0.0 | 0.89 Comm | 0.95394 | 0.95394 | 0.95394 | 0.0 | 1.94 Output | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.00 Modify | 0.044156 | 0.044156 | 0.044156 | 0.0 | 0.09 Other | | 2.049 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590167 -338.80465 -338.80465 -79.480072 223.09428 -44.452775 -417.08172 -338.80465 0 1590200 -338.80586 -338.80586 14.971381 19.536367 19.831568 5.5462065 -338.80586 0 1590300 -338.80601 -338.80601 0.10212921 -2.6069187 -0.26995759 3.1832639 -338.80601 0 1590400 -338.80602 -338.80602 -1.613894 -2.5658014 -1.2444873 -1.0313933 -338.80602 0 1590500 -338.80602 -338.80602 0.13842989 0.0177631 0.46760214 -0.070075566 -338.80602 0 1590600 -338.80602 -338.80602 0.0017871327 -0.16967617 -0.11110663 0.2861442 -338.80602 0 1590700 -338.80602 -338.80602 0.14027553 0.11255493 0.18667842 0.12159324 -338.80602 0 1590800 -338.80602 -338.80602 -0.018475072 -0.020844301 -0.0068214352 -0.02775948 -338.80602 0 1590900 -338.80602 -338.80602 2.2483285e-05 0.00026685808 0.00021944112 -0.00041884934 -338.80602 0 1590922 -338.80602 -338.80602 9.8130282e-05 -0.00071766073 -0.00087960301 0.0018916546 -338.80602 0 Loop time of 28.4892 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.804648495 -338.806020298 -338.806020298 Force two-norm initial, final = 0.583149 2.94258e-06 Force max component initial, final = 0.495429 2.24732e-06 Final line search alpha, max atom move = 1 2.24732e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.582 | 25.582 | 25.582 | 0.0 | 89.79 Neigh | 0.91394 | 0.91394 | 0.91394 | 0.0 | 3.21 Comm | 0.54384 | 0.54384 | 0.54384 | 0.0 | 1.91 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.01 Other | | 1.447 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1590922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590922 -338.84866 -338.84866 -51.192097 140.30876 -24.244416 -269.64063 -338.84866 0 1591000 -338.84924 -338.84924 -7.8800234 -5.9809446 -15.713259 -1.9458661 -338.84924 0 1591100 -338.84925 -338.84925 0.030711296 0.41992553 -0.95504963 0.62725799 -338.84925 0 1591200 -338.84925 -338.84925 0.11841792 0.50959345 -0.09232202 -0.062017668 -338.84925 0 1591300 -338.84925 -338.84925 0.030566984 0.10079701 -0.053565702 0.044469641 -338.84925 0 1591400 -338.84925 -338.84925 -1.2779408e-05 7.5585748e-05 -8.1395982e-05 -3.2527989e-05 -338.84925 0 1591500 -338.84925 -338.84925 2.6930011e-07 -2.985854e-06 -2.6000245e-06 6.3937788e-06 -338.84925 0 1591600 -338.84925 -338.84925 1.2388247e-07 2.147843e-07 8.9583142e-08 6.7279967e-08 -338.84925 0 1591697 -338.84925 -338.84925 -5.3308238e-09 8.4892996e-10 -1.6971685e-08 1.3028387e-10 -338.84925 0 Loop time of 28.6823 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.848657288 -338.849252326 -338.849252326 Force two-norm initial, final = 0.374907 2.05021e-11 Force max component initial, final = 0.320253 2.0157e-11 Final line search alpha, max atom move = 1 2.0157e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.599 | 26.599 | 26.599 | 0.0 | 92.74 Neigh | 0.34103 | 0.34103 | 0.34103 | 0.0 | 1.19 Comm | 0.45406 | 0.45406 | 0.45406 | 0.0 | 1.58 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.042745 | 0.042745 | 0.042745 | 0.0 | 0.15 Other | | 1.245 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591697 -338.86456 -338.86456 -18.684377 41.317832 0.097923963 -97.468887 -338.86456 0 1591700 -338.86459 -338.86459 -11.426889 -104.22898 92.495128 -22.546814 -338.86459 0 1591800 -338.86465 -338.86465 1.2103297 2.3158859 2.280698 -0.96559468 -338.86465 0 1591900 -338.86466 -338.86466 0.56202777 -0.0052574967 1.8093883 -0.11804745 -338.86466 0 1592000 -338.86466 -338.86466 1.8874198 2.8857107 0.34624647 2.4303023 -338.86466 0 1592100 -338.86466 -338.86466 0.10784186 0.078955443 0.11504913 0.12952102 -338.86466 0 1592200 -338.86466 -338.86466 0.012306267 -0.0061087435 0.022661474 0.020366072 -338.86466 0 1592300 -338.86466 -338.86466 -0.0022526936 -0.0080441247 -0.0044226377 0.0057086815 -338.86466 0 1592342 -338.86466 -338.86466 -0.0016164198 -0.0023179523 -0.0033857728 0.00085446576 -338.86466 0 Loop time of 23.7355 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.864562777 -338.864655693 -338.864655693 Force two-norm initial, final = 0.131543 6.31448e-06 Force max component initial, final = 0.115755 4.02093e-06 Final line search alpha, max atom move = 1 4.02093e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.045 | 22.045 | 22.045 | 0.0 | 92.88 Neigh | 0.18696 | 0.18696 | 0.18696 | 0.0 | 0.79 Comm | 0.51563 | 0.51563 | 0.51563 | 0.0 | 2.17 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.07 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.01 Other | | 0.9698 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592342 -338.85056 -338.85056 17.4988 -63.701714 26.017518 90.180596 -338.85056 0 1592400 -338.85064 -338.85064 -1.8291924 -0.43151822 -2.2402341 -2.8158249 -338.85064 0 1592500 -338.85064 -338.85064 0.51837238 0.0018398334 -1.6460438 3.1993212 -338.85064 0 1592600 -338.85064 -338.85064 0.15968921 0.14519819 0.12904156 0.20482789 -338.85064 0 1592700 -338.85064 -338.85064 0.0079598933 0.0049989967 0.01524306 0.0036376229 -338.85064 0 1592800 -338.85064 -338.85064 0.00046846146 -0.00031386001 0.0012501973 0.0004690471 -338.85064 0 1592900 -338.85064 -338.85064 0.00017934015 3.573505e-05 0.00023789759 0.00026438782 -338.85064 0 1592998 -338.85064 -338.85064 8.9433206e-06 1.5310644e-05 9.9560147e-06 1.563303e-06 -338.85064 0 Loop time of 23.9907 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.850555447 -338.850640246 -338.850640246 Force two-norm initial, final = 0.139648 4.33825e-08 Force max component initial, final = 0.107097 1.81844e-08 Final line search alpha, max atom move = 1 1.81844e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.298 | 22.298 | 22.298 | 0.0 | 92.94 Neigh | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.74 Comm | 0.52718 | 0.52718 | 0.52718 | 0.0 | 2.20 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.9858 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1592998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592998 -338.80847 -338.80847 50.850853 -163.89342 50.467374 265.97861 -338.80847 0 1593000 -338.80853 -338.80853 46.716636 83.101226 46.079219 10.969462 -338.80853 0 1593100 -338.80903 -338.80903 0.85806596 -1.9875374 -0.52490308 5.0866384 -338.80903 0 1593200 -338.80904 -338.80904 -1.2408066 -1.1665528 -2.1882654 -0.36760164 -338.80904 0 1593300 -338.80904 -338.80904 -0.33380767 -0.63670456 -0.73211327 0.36739481 -338.80904 0 1593400 -338.80904 -338.80904 -0.20384873 -0.24662005 -0.014179149 -0.35074698 -338.80904 0 1593500 -338.80904 -338.80904 -0.023232991 0.0054744935 0.00011287752 -0.075286345 -338.80904 0 1593600 -338.80904 -338.80904 -0.0091681957 -0.024546012 -0.031842534 0.028883959 -338.80904 0 1593638 -338.80904 -338.80904 0.037186463 0.038018663 0.015256749 0.058283977 -338.80904 0 Loop time of 23.5786 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.808466279 -338.809039464 -338.809039464 Force two-norm initial, final = 0.387967 0.000100149 Force max component initial, final = 0.315879 6.92122e-05 Final line search alpha, max atom move = 1 6.92122e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 91.75 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 1.26 Comm | 0.49018 | 0.49018 | 0.49018 | 0.0 | 2.08 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.01 Other | | 1.156 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593638 -338.7433 -338.7433 80.193034 -248.01981 69.210949 419.38796 -338.7433 0 1593700 -338.7446 -338.7446 -10.829426 -1.6699062 -5.6106314 -25.20774 -338.7446 0 1593800 -338.74464 -338.74464 -2.8297095 -4.4282462 -2.4715576 -1.5893247 -338.74464 0 1593900 -338.74464 -338.74464 -0.2776991 -0.0037572082 0.82405625 -1.6533964 -338.74464 0 1594000 -338.74464 -338.74464 -0.32724665 -0.65557426 -0.49776256 0.17159686 -338.74464 0 1594100 -338.74464 -338.74464 -0.11511788 -0.1905286 -0.26608564 0.11126059 -338.74464 0 1594200 -338.74464 -338.74464 0.096227996 -0.059871478 -0.10439666 0.45295213 -338.74464 0 1594300 -338.74464 -338.74464 -0.024586396 0.033807825 0.0018898721 -0.10945688 -338.74464 0 1594400 -338.74464 -338.74464 0.0046361434 -0.031277209 0.0095743981 0.035611241 -338.74464 0 1594500 -338.74464 -338.74464 -0.0001272551 -0.00025819387 -0.00013729469 1.372327e-05 -338.74464 0 1594600 -338.74464 -338.74464 -3.2157323e-05 -2.7306167e-05 -6.1930695e-05 -7.2351071e-06 -338.74464 0 1594700 -338.74464 -338.74464 -7.0626805e-08 -7.7825075e-08 -6.1154103e-08 -7.2901238e-08 -338.74464 0 1594800 -338.74464 -338.74464 -6.0674076e-08 -8.6626706e-08 2.4982888e-08 -1.2037841e-07 -338.74464 0 1594804 -338.74464 -338.74464 -4.6250309e-08 -1.3161664e-07 -2.4052305e-08 1.6918022e-08 -338.74464 0 Loop time of 44.0215 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.743302886 -338.744642815 -338.744642815 Force two-norm initial, final = 0.603064 1.66006e-10 Force max component initial, final = 0.498107 1.56379e-10 Final line search alpha, max atom move = 1 1.56379e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.475 | 39.475 | 39.475 | 0.0 | 89.67 Neigh | 1.738 | 1.738 | 1.738 | 0.0 | 3.95 Comm | 0.78921 | 0.78921 | 0.78921 | 0.0 | 1.79 Output | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.05 Modify | 0.0030069 | 0.0030069 | 0.0030069 | 0.0 | 0.01 Other | | 1.995 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594804 -338.66201 -338.66201 103.35674 -306.18188 84.238178 532.01392 -338.66201 0 1594900 -338.66407 -338.66407 -1.545672 -9.2727416 4.6916871 -0.055961505 -338.66407 0 1595000 -338.66409 -338.66409 0.22158464 1.0875848 0.15462778 -0.57745861 -338.66409 0 1595100 -338.66409 -338.66409 0.15572119 0.58374987 0.14858132 -0.26516761 -338.66409 0 1595200 -338.66409 -338.66409 -0.028145861 -0.047739677 -0.10863829 0.071940382 -338.66409 0 1595300 -338.66409 -338.66409 -0.019005631 -0.0073437846 0.031048315 -0.080721423 -338.66409 0 1595400 -338.66409 -338.66409 0.01051298 0.026581099 0.035308694 -0.030350853 -338.66409 0 1595500 -338.66409 -338.66409 -0.0091954336 -0.021746698 0.016774397 -0.022614 -338.66409 0 1595600 -338.66409 -338.66409 0.0075416687 0.014483352 0.0043652259 0.0037764282 -338.66409 0 1595700 -338.66409 -338.66409 0.0053405231 0.0041619665 0.0045991994 0.0072604033 -338.66409 0 1595800 -338.66409 -338.66409 0.0018558404 0.00064620851 0.00214664 0.0027746727 -338.66409 0 1595900 -338.66409 -338.66409 2.2098057e-07 2.61277e-06 -2.8197433e-06 8.6991496e-07 -338.66409 0 1595997 -338.66409 -338.66409 -9.7748833e-09 -3.0342331e-09 -1.4994816e-08 -1.1295601e-08 -338.66409 0 Loop time of 44.4132 on 1 procs for 1193 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 = -338.662007451 -338.66408866 -338.66408866 Force two-norm initial, final = 0.759227 2.83094e-11 Force max component initial, final = 0.631946 1.78117e-11 Final line search alpha, max atom move = 1 1.78117e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 92.06 Neigh | 0.64456 | 0.64456 | 0.64456 | 0.0 | 1.45 Comm | 0.82418 | 0.82418 | 0.82418 | 0.0 | 1.86 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.0030856 | 0.0030856 | 0.0030856 | 0.0 | 0.01 Other | | 2.056 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 1595997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595997 -338.57217 -338.57217 114.96269 -343.01613 91.491109 596.41308 -338.57217 0 1596000 -338.57272 -338.57272 -121.19593 154.86098 -585.42893 66.980166 -338.57272 0 1596100 -338.57471 -338.57471 -0.60841354 -0.47337858 -0.84484191 -0.50702011 -338.57471 0 1596200 -338.57471 -338.57471 -0.92862096 -0.74606873 -1.819809 -0.21998511 -338.57471 0 1596300 -338.57472 -338.57472 0.64371678 0.051266186 0.76095871 1.1189254 -338.57472 0 1596400 -338.57472 -338.57472 0.062213705 -0.02910775 -0.0093558792 0.22510474 -338.57472 0 1596500 -338.57472 -338.57472 0.010170465 -0.034354346 0.06100134 0.0038644002 -338.57472 0 1596600 -338.57472 -338.57472 -0.020675075 -0.056763657 0.020728859 -0.025990426 -338.57472 0 1596700 -338.57472 -338.57472 -0.0060586043 -0.068124015 -0.046356119 0.096304321 -338.57472 0 1596800 -338.57472 -338.57472 -4.441227e-08 1.8378951e-07 2.6450958e-06 -2.9621221e-06 -338.57472 0 1596900 -338.57472 -338.57472 -1.8212138e-09 1.3135678e-08 -1.0475415e-08 -8.1239043e-09 -338.57472 0 1596912 -338.57472 -338.57472 7.6201097e-09 2.6329105e-08 -6.3080472e-09 2.8392716e-09 -338.57472 0 Loop time of 33.9987 on 1 procs for 915 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 = -338.572170099 -338.57471583 -338.57471583 Force two-norm initial, final = 0.850336 3.54803e-11 Force max component initial, final = 0.708551 3.12954e-11 Final line search alpha, max atom move = 1 3.12954e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.28 | 31.28 | 31.28 | 0.0 | 92.00 Neigh | 0.40706 | 0.40706 | 0.40706 | 0.0 | 1.20 Comm | 0.77712 | 0.77712 | 0.77712 | 0.0 | 2.29 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.01 Other | | 1.532 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596912 -338.48089 -338.48089 117.40384 -353.18453 91.961689 613.43435 -338.48089 0 1597000 -338.48348 -338.48348 15.293237 19.138266 10.94536 15.796083 -338.48348 0 1597100 -338.48352 -338.48352 1.2347136 1.1856435 0.36612877 2.1523686 -338.48352 0 1597200 -338.48352 -338.48352 -0.55342282 -0.7119289 -0.43751583 -0.51082372 -338.48352 0 1597300 -338.48352 -338.48352 0.49977253 0.64348308 0.81972569 0.036108818 -338.48352 0 1597400 -338.48352 -338.48352 -0.3232817 -0.54599853 -0.28290147 -0.14094511 -338.48352 0 1597500 -338.48352 -338.48352 -0.040325075 -0.046726849 -0.051816796 -0.022431578 -338.48352 0 1597600 -338.48352 -338.48352 -0.012834203 -0.016636664 -0.020703883 -0.0011620634 -338.48352 0 1597700 -338.48352 -338.48352 -0.00041751985 0.0001023248 -0.00019948602 -0.0011553983 -338.48352 0 1597702 -338.48352 -338.48352 1.3943365e-06 -2.9357928e-07 3.0703033e-05 -2.6226444e-05 -338.48352 0 Loop time of 30.0381 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.480894333 -338.483524231 -338.483524231 Force two-norm initial, final = 0.874367 1.28452e-06 Force max component initial, final = 0.728909 3.17414e-07 Final line search alpha, max atom move = 1 3.17414e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.946 | 26.946 | 26.946 | 0.0 | 89.71 Neigh | 1.404 | 1.404 | 1.404 | 0.0 | 4.67 Comm | 0.455 | 0.455 | 0.455 | 0.0 | 1.51 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 1.23 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 123 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 : 1597702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597702 -338.54797 -338.54797 -81.557761 14.580098 163.63082 -422.8842 -338.54797 0 1597800 -338.54922 -338.54922 1.5417128 -15.03315 0.14465652 19.513632 -338.54922 0 1597900 -338.54925 -338.54925 2.8900297 3.8754415 1.9465604 2.8480872 -338.54925 0 1598000 -338.54925 -338.54925 -0.40317193 -0.35776288 -1.9050168 1.0532639 -338.54925 0 1598100 -338.54925 -338.54925 0.11404522 0.59005543 0.21523162 -0.46315139 -338.54925 0 1598200 -338.54925 -338.54925 0.12470704 0.12901752 0.19147762 0.053625979 -338.54925 0 1598300 -338.54925 -338.54925 -0.012178702 0.11191529 0.015495165 -0.16394656 -338.54925 0 1598400 -338.54925 -338.54925 -0.027825466 -0.03153861 -0.060025254 0.0080874673 -338.54925 0 1598402 -338.54925 -338.54925 0.032424094 0.029071559 0.042195765 0.026004959 -338.54925 0 Loop time of 27.2564 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.547966808 -338.549252632 -338.549252632 Force two-norm initial, final = 0.558483 7.63156e-05 Force max component initial, final = 0.502581 5.01344e-05 Final line search alpha, max atom move = 1 5.01344e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.053 | 24.053 | 24.053 | 0.0 | 88.25 Neigh | 1.5575 | 1.5575 | 1.5575 | 0.0 | 5.71 Comm | 0.59408 | 0.59408 | 0.59408 | 0.0 | 2.18 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.01 Other | | 1.05 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598402 -338.46496 -338.46496 106.1493 -345.22892 110.78874 552.88807 -338.46496 0 1598500 -338.46707 -338.46707 -3.6867599 0.6604826 -0.32796605 -11.392796 -338.46707 0 1598600 -338.46709 -338.46709 1.3563351 2.6906283 2.5031974 -1.1248203 -338.46709 0 1598700 -338.46709 -338.46709 -0.89785629 -0.93986148 -1.4487816 -0.30492581 -338.46709 0 1598800 -338.46709 -338.46709 -0.28665844 -0.34131457 -0.33452343 -0.18413734 -338.46709 0 1598900 -338.46709 -338.46709 -0.1125437 0.044224038 -0.30988646 -0.071968684 -338.46709 0 1599000 -338.46709 -338.46709 0.00038669092 -0.013272541 0.01526264 -0.00083002655 -338.46709 0 1599100 -338.46709 -338.46709 -0.0024130555 -0.0023802043 -0.00013901051 -0.0047199516 -338.46709 0 1599156 -338.46709 -338.46709 -8.4948015e-07 2.5719462e-06 -4.4141136e-06 -7.0627305e-07 -338.46709 0 Loop time of 29.0627 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.464959776 -338.467091239 -338.467091239 Force two-norm initial, final = 0.808524 5.74627e-08 Force max component initial, final = 0.656998 1.40219e-08 Final line search alpha, max atom move = 1 1.40219e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.834 | 25.834 | 25.834 | 0.0 | 88.89 Neigh | 1.4466 | 1.4466 | 1.4466 | 0.0 | 4.98 Comm | 0.58084 | 0.58084 | 0.58084 | 0.0 | 2.00 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 1.199 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599156 -338.39117 -338.39117 96.529583 -309.83184 97.736309 501.68428 -338.39117 0 1599200 -338.39279 -338.39279 9.4803855 43.605716 -9.6196369 -5.5449225 -338.39279 0 1599300 -338.3929 -338.3929 -1.5812099 -0.13116381 -2.8292195 -1.7832464 -338.3929 0 1599400 -338.3929 -338.3929 -0.24148508 1.5466978 -0.6149578 -1.6561952 -338.3929 0 1599500 -338.3929 -338.3929 -0.088208627 0.95962705 -0.69450085 -0.52975208 -338.3929 0 1599600 -338.3929 -338.3929 0.031332392 0.054071958 -0.032593068 0.072518286 -338.3929 0 1599700 -338.3929 -338.3929 -0.00011312053 5.9793132e-05 -0.00065043207 0.00025127733 -338.3929 0 1599800 -338.3929 -338.3929 -2.6471083e-05 -3.4198412e-05 -2.6287994e-05 -1.8926842e-05 -338.3929 0 1599900 -338.3929 -338.3929 -1.4723026e-06 -1.4479706e-06 -1.6574556e-06 -1.3114818e-06 -338.3929 0 1600000 -338.3929 -338.3929 7.5320342e-09 1.8296252e-08 1.7176078e-09 2.5822428e-09 -338.3929 0 1600086 -338.3929 -338.3929 -1.6189176e-09 4.3159412e-11 -1.8238002e-10 -4.7175321e-09 -338.3929 0 Loop time of 34.4119 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.391174183 -338.392901226 -338.392901226 Force two-norm initial, final = 0.730967 8.96521e-12 Force max component initial, final = 0.596252 5.60609e-12 Final line search alpha, max atom move = 1 5.60609e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.321 | 31.321 | 31.321 | 0.0 | 91.02 Neigh | 0.80938 | 0.80938 | 0.80938 | 0.0 | 2.35 Comm | 0.77188 | 0.77188 | 0.77188 | 0.0 | 2.24 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.05 Other | | 1.491 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600086 -338.32957 -338.32957 81.367777 -257.48378 79.144371 422.44274 -338.32957 0 1600100 -338.33051 -338.33051 -30.586517 3.8367982 -3.9781929 -91.618155 -338.33051 0 1600200 -338.33077 -338.33077 -3.0538378 -14.731201 -2.120793 7.6904809 -338.33077 0 1600300 -338.33078 -338.33078 -0.35457511 0.37504359 -0.20735834 -1.2314106 -338.33078 0 1600400 -338.33078 -338.33078 -0.29312575 -0.021200892 -0.072667547 -0.78550882 -338.33078 0 1600500 -338.33078 -338.33078 0.015421033 -0.058988957 -0.04166686 0.14691892 -338.33078 0 1600600 -338.33078 -338.33078 -0.094023577 -0.090693276 -0.079081701 -0.11229575 -338.33078 0 1600700 -338.33078 -338.33078 0.0069318855 0.014479767 0.014211437 -0.0078955478 -338.33078 0 1600800 -338.33078 -338.33078 -0.009742853 -0.03462506 -0.020774495 0.026170997 -338.33078 0 1600900 -338.33078 -338.33078 0.00080085737 0.002520877 0.00054650076 -0.00066480567 -338.33078 0 1601000 -338.33078 -338.33078 5.9096641e-05 1.0174493e-05 0.00010119365 6.5921777e-05 -338.33078 0 1601068 -338.33078 -338.33078 -6.7874834e-05 0.00019475797 -5.4737605e-05 -0.00034364487 -338.33078 0 Loop time of 36.4832 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.329567798 -338.33077542 -338.33077542 Force two-norm initial, final = 0.612769 4.77133e-07 Force max component initial, final = 0.50215 4.08444e-07 Final line search alpha, max atom move = 1 4.08444e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.477 | 33.477 | 33.477 | 0.0 | 91.76 Neigh | 0.62024 | 0.62024 | 0.62024 | 0.0 | 1.70 Comm | 0.69742 | 0.69742 | 0.69742 | 0.0 | 1.91 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.022936 | 0.022936 | 0.022936 | 0.0 | 0.06 Other | | 1.665 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1601068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601068 -338.28301 -338.28301 59.859851 -196.46355 58.087597 317.95551 -338.28301 0 1601100 -338.28366 -338.28366 -0.2955178 -1.6275836 1.0863963 -0.34536609 -338.28366 0 1601200 -338.2837 -338.2837 -1.0007982 -1.7339101 0.44120335 -1.7096879 -338.2837 0 1601300 -338.2837 -338.2837 -0.16356179 -0.31552234 -0.61172084 0.43655781 -338.2837 0 1601400 -338.2837 -338.2837 -0.32644431 -0.47858917 -0.68157729 0.18083352 -338.2837 0 1601500 -338.2837 -338.2837 -0.026552375 0.071291545 -0.11390595 -0.037042723 -338.2837 0 1601600 -338.2837 -338.2837 0.029408164 0.058010338 0.023239977 0.0069741777 -338.2837 0 1601700 -338.2837 -338.2837 0.0012564445 0.0012123299 0.0013241657 0.001232838 -338.2837 0 1601800 -338.2837 -338.2837 -1.5940648e-05 0.00043594849 -0.00057033124 8.656081e-05 -338.2837 0 1601900 -338.2837 -338.2837 -1.4154715e-09 -3.7454454e-08 -1.9517881e-08 5.2725921e-08 -338.2837 0 1601940 -338.2837 -338.2837 1.1368186e-08 7.6855513e-08 1.5265069e-09 -4.427746e-08 -338.2837 0 Loop time of 32.1592 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.283007683 -338.283699066 -338.283699066 Force two-norm initial, final = 0.462732 1.19682e-10 Force max component initial, final = 0.377998 9.13931e-11 Final line search alpha, max atom move = 1 9.13931e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.453 | 29.453 | 29.453 | 0.0 | 91.59 Neigh | 0.66295 | 0.66295 | 0.66295 | 0.0 | 2.06 Comm | 0.62166 | 0.62166 | 0.62166 | 0.0 | 1.93 Output | 0.020907 | 0.020907 | 0.020907 | 0.0 | 0.07 Modify | 0.0022876 | 0.0022876 | 0.0022876 | 0.0 | 0.01 Other | | 1.398 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1601940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601940 -338.25342 -338.25342 38.959342 -124.62144 37.474611 204.02486 -338.25342 0 1602000 -338.2537 -338.2537 2.1561507 12.646302 0.31306689 -6.4909171 -338.2537 0 1602100 -338.2537 -338.2537 -0.13210786 1.2958504 -1.9048438 0.21266986 -338.2537 0 1602200 -338.2537 -338.2537 -0.65111234 -0.63654473 -1.6940485 0.37725619 -338.2537 0 1602300 -338.2537 -338.2537 -0.015555937 0.12002887 -0.19352855 0.026831873 -338.2537 0 1602400 -338.2537 -338.2537 0.038844732 0.006327573 0.026538354 0.08366827 -338.2537 0 1602500 -338.2537 -338.2537 0.012056953 0.014765165 0.018801387 0.0026043058 -338.2537 0 1602600 -338.2537 -338.2537 -0.0033043436 0.0019265136 0.001083851 -0.012923395 -338.2537 0 1602700 -338.2537 -338.2537 6.4102567e-06 -2.1608622e-05 5.8503454e-05 -1.7664062e-05 -338.2537 0 1602800 -338.2537 -338.2537 -5.3276532e-08 -9.418109e-09 -4.8295822e-07 3.3254673e-07 -338.2537 0 1602900 -338.2537 -338.2537 1.3638111e-08 2.3447419e-08 1.1864737e-08 5.6021788e-09 -338.2537 0 1603000 -338.2537 -338.2537 -7.887851e-09 -1.3521768e-08 -7.1659336e-09 -2.9758513e-09 -338.2537 0 1603078 -338.2537 -338.2537 -4.682837e-10 -1.0895334e-09 -8.7312974e-11 -2.2800471e-10 -338.2537 0 Loop time of 41.6371 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.253416716 -338.25370102 -338.25370102 Force two-norm initial, final = 0.296113 2.53044e-12 Force max component initial, final = 0.24258 1.29563e-12 Final line search alpha, max atom move = 1 1.29563e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.384 | 38.384 | 38.384 | 0.0 | 92.19 Neigh | 0.40002 | 0.40002 | 0.40002 | 0.0 | 0.96 Comm | 0.5954 | 0.5954 | 0.5954 | 0.0 | 1.43 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.019261 | 0.019261 | 0.019261 | 0.0 | 0.05 Other | | 2.238 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603078 -338.24192 -338.24192 12.841687 -51.150261 13.158968 76.516354 -338.24192 0 1603100 -338.24196 -338.24196 1.773276 1.5464944 1.5345783 2.2387552 -338.24196 0 1603200 -338.24197 -338.24197 0.96413249 0.59915688 1.2032173 1.0900233 -338.24197 0 1603300 -338.24197 -338.24197 0.58561877 -0.18515925 1.8536271 0.088388504 -338.24197 0 1603400 -338.24197 -338.24197 0.071498738 -0.049209122 0.22668308 0.037022253 -338.24197 0 1603500 -338.24197 -338.24197 -0.053034896 -0.01898993 -0.1405776 0.00046284067 -338.24197 0 1603600 -338.24197 -338.24197 -0.024307093 0.010619116 -0.029990266 -0.053550129 -338.24197 0 1603700 -338.24197 -338.24197 -0.040285279 -0.073827921 -0.051463611 0.0044356964 -338.24197 0 1603800 -338.24197 -338.24197 0.00078616772 0.00066520112 0.007303367 -0.0056100649 -338.24197 0 1603836 -338.24197 -338.24197 0.0013137885 0.0038673245 -0.00079798841 0.0008720294 -338.24197 0 Loop time of 27.6709 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.241916733 -338.241966293 -338.241966293 Force two-norm initial, final = 0.114371 5.61217e-06 Force max component initial, final = 0.0909818 4.59872e-06 Final line search alpha, max atom move = 1 4.59872e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.548 | 25.548 | 25.548 | 0.0 | 92.33 Neigh | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.54 Comm | 0.39258 | 0.39258 | 0.39258 | 0.0 | 1.42 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 1.579 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603836 -338.24892 -338.24892 -8.9064713 27.27845 -8.0276893 -45.970174 -338.24892 0 1603900 -338.24894 -338.24894 0.79994474 -0.1603928 1.4023951 1.1578319 -338.24894 0 1604000 -338.24894 -338.24894 0.93253042 0.18638874 2.036842 0.57436056 -338.24894 0 1604100 -338.24894 -338.24894 -0.73920221 0.39612944 -1.8310662 -0.78266986 -338.24894 0 1604200 -338.24894 -338.24894 -0.00099972323 0.13905378 -0.044811291 -0.097241659 -338.24894 0 1604300 -338.24894 -338.24894 0.06876402 0.0817785 0.053281123 0.071232437 -338.24894 0 1604400 -338.24894 -338.24894 0.058077078 0.074129847 0.077345683 0.022755704 -338.24894 0 1604500 -338.24894 -338.24894 -0.0052416986 0.009931117 -0.000373094 -0.025283119 -338.24894 0 1604600 -338.24894 -338.24894 7.3534492e-05 0.00044947157 -0.00092518063 0.00069631254 -338.24894 0 1604700 -338.24894 -338.24894 0.00011042076 0.00015539619 0.00023140266 -5.5536564e-05 -338.24894 0 1604742 -338.24894 -338.24894 2.3390717e-07 -4.5096406e-07 -1.5233069e-07 1.3050162e-06 -338.24894 0 Loop time of 33.1168 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.248916782 -338.24893975 -338.24893975 Force two-norm initial, final = 0.0672842 2.18958e-09 Force max component initial, final = 0.0546621 1.55178e-09 Final line search alpha, max atom move = 1 1.55178e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.548 | 30.548 | 30.548 | 0.0 | 92.24 Neigh | 0.24665 | 0.24665 | 0.24665 | 0.0 | 0.74 Comm | 0.87333 | 0.87333 | 0.87333 | 0.0 | 2.64 Output | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.06 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.01 Other | | 1.425 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1604742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604742 -338.27415 -338.27415 -33.380346 102.39431 -31.408412 -171.12694 -338.27415 0 1604800 -338.27435 -338.27435 -7.4626525 2.6278497 -8.7495985 -16.266209 -338.27435 0 1604900 -338.27436 -338.27436 -0.92116085 1.8981397 -0.69612407 -3.9654982 -338.27436 0 1605000 -338.27436 -338.27436 0.55123025 0.79437376 1.7601629 -0.90084593 -338.27436 0 1605100 -338.27436 -338.27436 -1.1884446 0.32678954 -1.3932816 -2.4988417 -338.27436 0 1605200 -338.27436 -338.27436 -0.007979243 0.024635667 0.17237887 -0.22095226 -338.27436 0 1605300 -338.27436 -338.27436 -0.055867884 -0.052865598 0.0087819748 -0.12352003 -338.27436 0 1605400 -338.27436 -338.27436 0.014320707 0.012219704 0.087747922 -0.057005505 -338.27436 0 1605500 -338.27436 -338.27436 -0.0019646833 -0.0022039598 -0.0041175471 0.00042745688 -338.27436 0 1605600 -338.27436 -338.27436 -0.0036637431 -0.0023112884 -0.0053462988 -0.0033336422 -338.27436 0 1605700 -338.27436 -338.27436 0.00016020345 -0.00025260849 0.00091573923 -0.0001825204 -338.27436 0 1605800 -338.27436 -338.27436 -1.1966302e-05 -1.2066607e-05 -1.1918605e-05 -1.1913692e-05 -338.27436 0 1605900 -338.27436 -338.27436 -2.1897659e-08 -1.3650697e-08 -5.4023583e-09 -4.6639922e-08 -338.27436 0 1605934 -338.27436 -338.27436 -7.4241932e-09 -2.8027236e-08 2.7983549e-08 -2.2228893e-08 -338.27436 0 Loop time of 45.409 on 1 procs for 1192 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 = -338.274152832 -338.274357591 -338.274357591 Force two-norm initial, final = 0.247141 5.73329e-11 Force max component initial, final = 0.20348 3.33217e-11 Final line search alpha, max atom move = 1 3.33217e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.62 | 41.62 | 41.62 | 0.0 | 91.65 Neigh | 0.80294 | 0.80294 | 0.80294 | 0.0 | 1.77 Comm | 0.87719 | 0.87719 | 0.87719 | 0.0 | 1.93 Output | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.00 Modify | 0.0032156 | 0.0032156 | 0.0032156 | 0.0 | 0.01 Other | | 2.105 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605934 -338.31666 -338.31666 -53.340894 174.33668 -51.191095 -283.16827 -338.31666 0 1606000 -338.3172 -338.3172 2.8959687 2.3366202 6.9196976 -0.56841164 -338.3172 0 1606100 -338.31722 -338.31722 -2.5475634 -3.4309797 -3.0426845 -1.1690262 -338.31722 0 1606200 -338.31722 -338.31722 -0.039939603 -0.84498918 0.49896519 0.22620518 -338.31722 0 1606300 -338.31722 -338.31722 -0.088379255 -0.17604136 0.10219364 -0.19129004 -338.31722 0 1606400 -338.31722 -338.31722 0.0015560802 0.05025608 -0.027287856 -0.018299984 -338.31722 0 1606500 -338.31722 -338.31722 -0.050199613 -0.046991348 -0.032521649 -0.071085844 -338.31722 0 1606525 -338.31722 -338.31722 0.066891958 0.054112693 0.050855895 0.095707288 -338.31722 0 Loop time of 22.3072 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.316656219 -338.317218218 -338.317218218 Force two-norm initial, final = 0.411633 0.000148506 Force max component initial, final = 0.336685 0.000113803 Final line search alpha, max atom move = 1 0.000113803 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 91.27 Neigh | 0.71359 | 0.71359 | 0.71359 | 0.0 | 3.20 Comm | 0.3855 | 0.3855 | 0.3855 | 0.0 | 1.73 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 0.8464 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1606525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606525 -338.3747 -338.3747 -74.817076 234.75963 -72.052917 -387.15794 -338.3747 0 1606600 -338.37572 -338.37572 8.5667983 6.4756446 20.216925 -0.99217467 -338.37572 0 1606700 -338.37574 -338.37574 1.4100808 5.2939744 -0.11602363 -0.94770846 -338.37574 0 1606800 -338.37574 -338.37574 0.25984174 -0.19537532 0.31440603 0.66049451 -338.37574 0 1606900 -338.37574 -338.37574 0.16226141 0.86527495 -0.48985413 0.11136342 -338.37574 0 1607000 -338.37574 -338.37574 0.0019115062 -0.011878576 -0.022693777 0.040306871 -338.37574 0 1607100 -338.37574 -338.37574 0.027555926 0.05428314 -0.032843115 0.061227752 -338.37574 0 1607200 -338.37574 -338.37574 0.0059818497 0.0090929987 -0.0036369374 0.012489488 -338.37574 0 1607300 -338.37574 -338.37574 -4.1560642e-06 -6.5869963e-06 -2.0428623e-06 -3.8383341e-06 -338.37574 0 1607400 -338.37574 -338.37574 -2.8411294e-08 9.1235722e-09 -3.7916431e-08 -5.6441024e-08 -338.37574 0 1607488 -338.37574 -338.37574 -4.2238632e-09 -3.0052485e-09 1.6141703e-09 -1.1280511e-08 -338.37574 0 Loop time of 36.097 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.374695411 -338.375744703 -338.375744703 Force two-norm initial, final = 0.560659 2.05503e-11 Force max component initial, final = 0.460287 1.34123e-11 Final line search alpha, max atom move = 1 1.34123e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.917 | 32.917 | 32.917 | 0.0 | 91.19 Neigh | 0.92252 | 0.92252 | 0.92252 | 0.0 | 2.56 Comm | 0.64443 | 0.64443 | 0.64443 | 0.0 | 1.79 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.02282 | 0.02282 | 0.02282 | 0.0 | 0.06 Other | | 1.59 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607488 -338.44564 -338.44564 -88.712813 286.9141 -88.423775 -464.62877 -338.44564 0 1607500 -338.44688 -338.44688 17.181512 -5.561244 17.100503 40.005278 -338.44688 0 1607600 -338.44718 -338.44718 -7.8119813 -8.890357 -16.820967 2.2753803 -338.44718 0 1607700 -338.44719 -338.44719 1.9493212 2.7261102 1.3937824 1.7280708 -338.44719 0 1607800 -338.44719 -338.44719 -0.17705963 0.58524786 -0.47215609 -0.64427065 -338.44719 0 1607900 -338.44719 -338.44719 -0.011662398 0.0058176143 -0.03048272 -0.010322089 -338.44719 0 1608000 -338.44719 -338.44719 -0.011809033 -0.010938081 -0.0096857403 -0.014803279 -338.44719 0 1608064 -338.44719 -338.44719 -0.0069868132 0.00016824947 -0.0072841714 -0.013844518 -338.44719 0 Loop time of 21.8136 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.445638614 -338.447188079 -338.447188079 Force two-norm initial, final = 0.676559 1.94285e-05 Force max component initial, final = 0.552314 1.64592e-05 Final line search alpha, max atom move = 1 1.64592e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 91.11 Neigh | 0.57392 | 0.57392 | 0.57392 | 0.0 | 2.63 Comm | 0.48854 | 0.48854 | 0.48854 | 0.0 | 2.24 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.10 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.8543 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608064 -338.5258 -338.5258 -99.958853 322.95776 -102.92077 -519.91356 -338.5258 0 1608100 -338.52763 -338.52763 15.085031 25.747923 9.6153424 9.8918281 -338.52763 0 1608200 -338.52777 -338.52777 2.105214 1.8583634 4.6545925 -0.19731391 -338.52777 0 1608300 -338.52778 -338.52778 0.14944964 -0.45177177 0.70739852 0.19272217 -338.52778 0 1608400 -338.52778 -338.52778 0.35728995 -0.06270217 0.93010476 0.20446724 -338.52778 0 1608500 -338.52778 -338.52778 0.15038736 0.037695671 0.15769037 0.25577603 -338.52778 0 1608600 -338.52778 -338.52778 0.00813784 0.052535508 -0.039297981 0.011175993 -338.52778 0 1608700 -338.52778 -338.52778 0.0080009278 0.021229464 -0.01948778 0.022261099 -338.52778 0 1608800 -338.52778 -338.52778 -0.021852341 -0.024743997 -0.04213906 0.0013260322 -338.52778 0 1608900 -338.52778 -338.52778 -0.00014488387 -5.5631275e-05 -0.00031251514 -6.650519e-05 -338.52778 0 1609000 -338.52778 -338.52778 -1.2857532e-07 1.4394151e-05 -2.0034884e-05 5.2550069e-06 -338.52778 0 1609100 -338.52778 -338.52778 2.2094781e-08 5.9022319e-07 -1.9604721e-07 -3.2789164e-07 -338.52778 0 1609174 -338.52778 -338.52778 1.2559494e-08 8.8303792e-08 -2.672854e-08 -2.389677e-08 -338.52778 0 Loop time of 41.3854 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.52580326 -338.527779385 -338.527779385 Force two-norm initial, final = 0.758941 1.74587e-10 Force max component initial, final = 0.617941 1.04907e-10 Final line search alpha, max atom move = 1 1.04907e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.131 | 38.131 | 38.131 | 0.0 | 92.14 Neigh | 0.71878 | 0.71878 | 0.71878 | 0.0 | 1.74 Comm | 0.69524 | 0.69524 | 0.69524 | 0.0 | 1.68 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.00 Modify | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.01 Other | | 1.836 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1609174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609174 -338.61034 -338.61034 -104.11165 341.70565 -111.75374 -542.28685 -338.61034 0 1609200 -338.61233 -338.61233 -7.651908 -24.451292 32.784733 -31.289165 -338.61233 0 1609300 -338.61252 -338.61252 7.823043 2.5943004 6.4131412 14.461688 -338.61252 0 1609400 -338.61254 -338.61254 -3.0621702 -4.1251551 -4.3218097 -0.73954575 -338.61254 0 1609500 -338.61254 -338.61254 -0.11825116 1.8701336 -2.9942372 0.76935011 -338.61254 0 1609600 -338.61254 -338.61254 0.38280969 0.54972864 0.14160767 0.45709275 -338.61254 0 1609700 -338.61254 -338.61254 -0.0096397355 -0.092166044 -0.19777978 0.26102662 -338.61254 0 1609800 -338.61254 -338.61254 0.064564606 0.1144612 -0.024465585 0.10369821 -338.61254 0 1609900 -338.61254 -338.61254 -0.0079734952 -0.0028535301 -0.0051829706 -0.015883985 -338.61254 0 1610000 -338.61254 -338.61254 5.9217821e-08 1.0173413e-06 9.2707732e-07 -1.7667651e-06 -338.61254 0 1610100 -338.61254 -338.61254 2.3971989e-08 -4.3268971e-08 7.1588428e-08 4.3596511e-08 -338.61254 0 1610200 -338.61254 -338.61254 5.1118311e-09 1.4763237e-09 1.4847249e-08 -9.880789e-10 -338.61254 0 1610250 -338.61254 -338.61254 -7.4171732e-10 -2.1022809e-09 9.8581414e-10 -1.1086852e-09 -338.61254 0 Loop time of 40.5512 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.610344634 -338.612541419 -338.612541419 Force two-norm initial, final = 0.795452 3.61082e-12 Force max component initial, final = 0.644427 2.49706e-12 Final line search alpha, max atom move = 1 2.49706e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.775 | 36.775 | 36.775 | 0.0 | 90.69 Neigh | 1.2274 | 1.2274 | 1.2274 | 0.0 | 3.03 Comm | 0.81838 | 0.81838 | 0.81838 | 0.0 | 2.02 Output | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.00 Modify | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 0.01 Other | | 1.727 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 105 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 : 1610250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610250 -338.69322 -338.69322 -101.2367 338.88822 -117.34733 -525.25099 -338.69322 0 1610300 -338.69524 -338.69524 20.975421 66.410185 -11.944539 8.4606164 -338.69524 0 1610400 -338.69534 -338.69534 -7.9907704 -9.0424993 -1.7656865 -13.164125 -338.69534 0 1610500 -338.69534 -338.69534 0.54561382 -0.27392789 2.0585599 -0.14779058 -338.69534 0 1610600 -338.69534 -338.69534 0.69901779 1.0028877 1.035508 0.058657654 -338.69534 0 1610700 -338.69534 -338.69534 -0.15651675 -0.32421019 -0.18404404 0.038703989 -338.69534 0 1610800 -338.69534 -338.69534 0.10881267 0.15089141 -0.092773482 0.26832007 -338.69534 0 1610900 -338.69534 -338.69534 -0.0068535797 -0.069136238 0.043286562 0.0052889368 -338.69534 0 1611000 -338.69534 -338.69534 -0.013189837 -0.013382485 -0.012000849 -0.014186176 -338.69534 0 1611100 -338.69534 -338.69534 -3.8401749e-07 3.5242136e-06 -2.9911928e-06 -1.6850733e-06 -338.69534 0 1611200 -338.69534 -338.69534 -2.8349111e-08 6.2401421e-09 -1.1742397e-07 2.6136497e-08 -338.69534 0 1611300 -338.69534 -338.69534 -8.7052843e-10 -1.1296974e-08 -2.3298095e-09 1.1015198e-08 -338.69534 0 1611400 -338.69534 -338.69534 -1.6512653e-09 -3.3506218e-09 -3.1563084e-09 1.5531343e-09 -338.69534 0 1611429 -338.69534 -338.69534 2.0783622e-09 5.2119874e-09 5.3778575e-10 4.8531347e-10 -338.69534 0 Loop time of 43.8816 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.69322443 -338.695344207 -338.695344207 Force two-norm initial, final = 0.77736 6.36158e-12 Force max component initial, final = 0.624078 6.18963e-12 Final line search alpha, max atom move = 1 6.18963e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.402 | 40.402 | 40.402 | 0.0 | 92.07 Neigh | 0.81109 | 0.81109 | 0.81109 | 0.0 | 1.85 Comm | 0.86283 | 0.86283 | 0.86283 | 0.0 | 1.97 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.00302 | 0.00302 | 0.00302 | 0.0 | 0.01 Other | | 1.802 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1611429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611429 -338.7675 -338.7675 -90.216411 311.15816 -114.99012 -466.81727 -338.7675 0 1611500 -338.76912 -338.76912 19.633977 23.529035 -23.40513 58.778026 -338.76912 0 1611600 -338.76921 -338.76921 4.5562952 3.6672377 6.75389 3.2477578 -338.76921 0 1611700 -338.76922 -338.76922 -0.65732652 -0.63798433 -0.42614113 -0.9078541 -338.76922 0 1611800 -338.76922 -338.76922 0.49970078 0.33646149 0.54570434 0.61693651 -338.76922 0 1611900 -338.76922 -338.76922 -0.32972104 -0.46557287 -0.14398147 -0.3796088 -338.76922 0 1612000 -338.76922 -338.76922 0.019622037 0.026023556 0.0098756967 0.022966858 -338.76922 0 1612027 -338.76922 -338.76922 0.016313009 0.012325889 0.038083024 -0.0014698873 -338.76922 0 Loop time of 23.8634 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.767498497 -338.769216372 -338.769216372 Force two-norm initial, final = 0.699556 4.92324e-05 Force max component initial, final = 0.554562 4.52426e-05 Final line search alpha, max atom move = 1 4.52426e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.479 | 20.479 | 20.479 | 0.0 | 85.82 Neigh | 1.7971 | 1.7971 | 1.7971 | 0.0 | 7.53 Comm | 0.55333 | 0.55333 | 0.55333 | 0.0 | 2.32 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 1.032 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612027 -338.82576 -338.82576 -68.750074 260.5856 -104.58512 -362.2507 -338.82576 0 1612100 -338.82681 -338.82681 -1.019812 10.215606 -4.2333858 -9.041656 -338.82681 0 1612200 -338.82682 -338.82682 -0.18291841 -0.30154447 0.056759783 -0.30397055 -338.82682 0 1612300 -338.82682 -338.82682 -0.092940675 -0.071965769 -0.026687254 -0.180169 -338.82682 0 1612400 -338.82682 -338.82682 0.00030587738 0.019407014 -0.025979244 0.0074898613 -338.82682 0 1612438 -338.82682 -338.82682 0.071770109 0.072869955 0.048972661 0.093467711 -338.82682 0 Loop time of 15.6445 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 = -338.825759325 -338.826824896 -338.826824896 Force two-norm initial, final = 0.559219 0.00015267 Force max component initial, final = 0.430274 0.000111033 Final line search alpha, max atom move = 1 0.000111033 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 91.06 Neigh | 0.43557 | 0.43557 | 0.43557 | 0.0 | 2.78 Comm | 0.29214 | 0.29214 | 0.29214 | 0.0 | 1.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.6703 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1612438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612438 -338.86114 -338.86114 -40.094813 186.26386 -89.75692 -216.79138 -338.86114 0 1612500 -338.86154 -338.86154 4.4511677 25.259366 -17.444687 5.5388235 -338.86154 0 1612600 -338.86155 -338.86155 1.6372459 1.0252819 0.77390964 3.1125464 -338.86155 0 1612700 -338.86156 -338.86156 -0.11593825 0.11807771 -0.14268731 -0.32320515 -338.86156 0 1612800 -338.86156 -338.86156 -0.054403548 -0.048838861 -0.070919149 -0.043452634 -338.86156 0 1612814 -338.86156 -338.86156 0.0068357081 0.026882554 -0.0077916508 0.0014162209 -338.86156 0 Loop time of 14.3447 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.861142966 -338.861555754 -338.861555754 Force two-norm initial, final = 0.364436 3.88506e-05 Force max component initial, final = 0.257474 3.19191e-05 Final line search alpha, max atom move = 1 3.19191e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 90.95 Neigh | 0.47944 | 0.47944 | 0.47944 | 0.0 | 3.34 Comm | 0.16601 | 0.16601 | 0.16601 | 0.0 | 1.16 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.15 Other | | 0.6315 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612814 -338.86865 -338.86865 -9.1197346 87.838262 -68.025452 -47.172014 -338.86865 0 1612900 -338.8687 -338.8687 -1.4733305 -3.5745066 0.16057504 -1.00606 -338.8687 0 1613000 -338.8687 -338.8687 0.087545851 0.030509617 -0.49039628 0.72252422 -338.8687 0 1613100 -338.8687 -338.8687 -1.0128106 -1.0816072 -1.2500565 -0.70676808 -338.8687 0 1613200 -338.8687 -338.8687 0.030608056 0.09789126 0.04373188 -0.049798972 -338.8687 0 1613300 -338.8687 -338.8687 0.28538978 0.19672398 0.1666501 0.49279527 -338.8687 0 1613400 -338.8687 -338.8687 -0.018505092 -0.051870167 -0.00059643648 -0.0030486721 -338.8687 0 1613500 -338.8687 -338.8687 0.0033774168 0.00082463923 -0.0054886166 0.014796228 -338.8687 0 1613600 -338.8687 -338.8687 -8.9713088e-09 9.5910632e-08 -1.3189544e-07 9.070886e-09 -338.8687 0 1613700 -338.8687 -338.8687 -1.1370996e-08 -4.8448157e-08 -6.4003958e-09 2.0735565e-08 -338.8687 0 1613800 -338.8687 -338.8687 5.9495403e-09 7.3033355e-09 4.558171e-09 5.9871143e-09 -338.8687 0 1613821 -338.8687 -338.8687 8.5962037e-10 1.8480721e-09 1.5969536e-09 -8.6616461e-10 -338.8687 0 Loop time of 37.1522 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.868653789 -338.868698726 -338.868698726 Force two-norm initial, final = 0.145407 5.06301e-12 Force max component initial, final = 0.104316 2.19452e-12 Final line search alpha, max atom move = 1 2.19452e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.457 | 34.457 | 34.457 | 0.0 | 92.75 Neigh | 0.26727 | 0.26727 | 0.26727 | 0.0 | 0.72 Comm | 0.64427 | 0.64427 | 0.64427 | 0.0 | 1.73 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.0025394 | 0.0025394 | 0.0025394 | 0.0 | 0.01 Other | | 1.78 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613821 -338.84627 -338.84627 28.990044 -13.795959 -42.378317 143.14441 -338.84627 0 1613900 -338.84644 -338.84644 1.2777208 1.5215448 0.42298167 1.8886359 -338.84644 0 1614000 -338.84644 -338.84644 1.1207253 1.5347042 1.1808423 0.64662956 -338.84644 0 1614100 -338.84644 -338.84644 -0.016421755 0.007616267 -0.88192236 0.82504083 -338.84644 0 1614200 -338.84644 -338.84644 0.20479532 0.32089843 0.083097703 0.21038982 -338.84644 0 1614300 -338.84644 -338.84644 -0.11706488 -0.31662574 -0.080300819 0.045731907 -338.84644 0 1614400 -338.84644 -338.84644 -0.07360351 -0.051630216 0.072633529 -0.24181384 -338.84644 0 1614500 -338.84644 -338.84644 -0.011297749 0.0066964723 0.0042117987 -0.044801518 -338.84644 0 1614600 -338.84644 -338.84644 0.0020228683 0.00023194136 0.0011423306 0.004694333 -338.84644 0 1614650 -338.84644 -338.84644 -0.00020608123 -0.00010481734 -0.00028884422 -0.00022458214 -338.84644 0 Loop time of 30.8669 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 = -338.846271761 -338.846444654 -338.846444654 Force two-norm initial, final = 0.185889 5.30153e-07 Force max component initial, final = 0.169994 3.43046e-07 Final line search alpha, max atom move = 1 3.43046e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.364 | 28.364 | 28.364 | 0.0 | 91.89 Neigh | 0.40456 | 0.40456 | 0.40456 | 0.0 | 1.31 Comm | 0.55762 | 0.55762 | 0.55762 | 0.0 | 1.81 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.07 Other | | 1.518 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1614650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614650 -338.7956 -338.7956 60.843148 -120.08081 -16.946863 319.55712 -338.7956 0 1614700 -338.79637 -338.79637 -2.3430778 -1.7251368 4.6947846 -9.9988812 -338.79637 0 1614800 -338.7964 -338.7964 -0.72259779 -2.1631879 -0.32415651 0.31955107 -338.7964 0 1614900 -338.7964 -338.7964 0.21481792 0.13475319 2.1079504 -1.5982498 -338.7964 0 1615000 -338.7964 -338.7964 -0.23302722 -0.34322226 -0.25374958 -0.10210982 -338.7964 0 1615100 -338.7964 -338.7964 -0.22050023 -0.32520507 -0.19257702 -0.14371862 -338.7964 0 1615200 -338.7964 -338.7964 0.030320539 0.088198958 -0.070917831 0.07368049 -338.7964 0 1615292 -338.7964 -338.7964 0.0081770538 0.02081071 0.014335954 -0.010615503 -338.7964 0 Loop time of 24.1479 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.795601911 -338.79639739 -338.79639739 Force two-norm initial, final = 0.421928 3.74366e-05 Force max component initial, final = 0.379513 2.47207e-05 Final line search alpha, max atom move = 1 2.47207e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.263 | 22.263 | 22.263 | 0.0 | 92.19 Neigh | 0.48974 | 0.48974 | 0.48974 | 0.0 | 2.03 Comm | 0.37468 | 0.37468 | 0.37468 | 0.0 | 1.55 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.01 Other | | 1.018 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1615292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615292 -338.72147 -338.72147 92.283994 -207.31209 5.7838597 478.38021 -338.72147 0 1615300 -338.72274 -338.72274 -93.85636 58.476093 -238.17052 -101.87466 -338.72274 0 1615400 -338.72314 -338.72314 7.8526149 1.6186686 10.992999 10.946177 -338.72314 0 1615500 -338.72317 -338.72317 1.4306882 -0.62444065 2.627076 2.2894294 -338.72317 0 1615600 -338.72317 -338.72317 0.6770205 0.024904688 1.9474482 0.058708601 -338.72317 0 1615700 -338.72317 -338.72317 0.062204376 0.2228435 0.13735173 -0.1735821 -338.72317 0 1615800 -338.72317 -338.72317 0.10595232 0.035739651 0.001727667 0.28038965 -338.72317 0 1615900 -338.72317 -338.72317 -0.071105898 -0.047032675 -0.025932211 -0.14035281 -338.72317 0 1616000 -338.72317 -338.72317 -4.871638e-05 -0.00015705855 -0.00049946333 0.00051037273 -338.72317 0 1616100 -338.72317 -338.72317 0.0022949479 0.0040149144 0.0045864837 -0.0017165543 -338.72317 0 1616200 -338.72317 -338.72317 0.00035723768 0.00029004228 0.00027920302 0.00050246774 -338.72317 0 1616300 -338.72317 -338.72317 4.9534622e-06 1.1930288e-05 -1.2092792e-05 1.502289e-05 -338.72317 0 1616400 -338.72317 -338.72317 2.5060526e-07 -1.0745491e-06 8.3503555e-08 1.7428613e-06 -338.72317 0 1616440 -338.72317 -338.72317 2.5304143e-09 5.0709788e-09 6.9541013e-09 -4.4338371e-09 -338.72317 0 Loop time of 43.2542 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.721468248 -338.723168474 -338.723168474 Force two-norm initial, final = 0.641915 2.69283e-11 Force max component initial, final = 0.568184 8.26017e-12 Final line search alpha, max atom move = 1 8.26017e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.086 | 39.086 | 39.086 | 0.0 | 90.36 Neigh | 1.0184 | 1.0184 | 1.0184 | 0.0 | 2.35 Comm | 0.87002 | 0.87002 | 0.87002 | 0.0 | 2.01 Output | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.00 Modify | 0.0030513 | 0.0030513 | 0.0030513 | 0.0 | 0.01 Other | | 2.276 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1616440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616440 -338.63077 -338.63077 115.40059 -277.06784 27.218969 596.05065 -338.63077 0 1616500 -338.63324 -338.63324 10.961915 7.4116731 8.7944309 16.67964 -338.63324 0 1616600 -338.63333 -338.63333 0.78413998 0.54718328 0.9740436 0.83119305 -338.63333 0 1616700 -338.63333 -338.63333 -0.2258271 0.37444705 0.20855721 -1.2604856 -338.63333 0 1616800 -338.63333 -338.63333 -0.0041560016 0.063650031 -0.054792927 -0.021325109 -338.63333 0 1616900 -338.63333 -338.63333 0.02894091 0.051955037 0.0054727643 0.029394927 -338.63333 0 1616924 -338.63333 -338.63333 0.0042081157 0.0059576365 0.001856297 0.0048104135 -338.63333 0 Loop time of 18.6057 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 = -338.63076884 -338.633327197 -338.633327197 Force two-norm initial, final = 0.808797 1.43104e-05 Force max component initial, final = 0.708039 7.08014e-06 Final line search alpha, max atom move = 1 7.08014e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.673 | 16.673 | 16.673 | 0.0 | 89.61 Neigh | 0.79704 | 0.79704 | 0.79704 | 0.0 | 4.28 Comm | 0.23845 | 0.23845 | 0.23845 | 0.0 | 1.28 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.12 Other | | 0.8756 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616924 -338.53112 -338.53112 128.57297 -321.53856 41.373663 665.8838 -338.53112 0 1617000 -338.53413 -338.53413 -47.375976 -66.855113 -37.858481 -37.414333 -338.53413 0 1617100 -338.53422 -338.53422 6.4949167 14.928386 1.5127798 3.0435847 -338.53422 0 1617200 -338.53423 -338.53423 -1.4137651 -3.2047872 0.063247712 -1.0997557 -338.53423 0 1617300 -338.53423 -338.53423 0.097347002 0.36265644 0.20896062 -0.27957606 -338.53423 0 1617400 -338.53423 -338.53423 -0.088139081 -0.2010331 -0.097318903 0.033934765 -338.53423 0 1617500 -338.53423 -338.53423 -0.023294204 -0.04482713 -0.088251439 0.063195956 -338.53423 0 1617600 -338.53423 -338.53423 0.0015072131 0.0011491685 -9.4524032e-05 0.003466995 -338.53423 0 1617700 -338.53423 -338.53423 4.8432061e-07 7.1023169e-05 -9.1418317e-06 -6.0428375e-05 -338.53423 0 1617783 -338.53423 -338.53423 3.1495379e-08 4.017503e-08 3.2942266e-08 2.1368839e-08 -338.53423 0 Loop time of 32.7168 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.53112228 -338.534225472 -338.534225472 Force two-norm initial, final = 0.909789 8.64054e-11 Force max component initial, final = 0.791129 4.7755e-11 Final line search alpha, max atom move = 1 4.7755e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.63 | 29.63 | 29.63 | 0.0 | 90.57 Neigh | 1.2606 | 1.2606 | 1.2606 | 0.0 | 3.85 Comm | 0.6026 | 0.6026 | 0.6026 | 0.0 | 1.84 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.018753 | 0.018753 | 0.018753 | 0.0 | 0.06 Other | | 1.204 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617783 -338.42971 -338.42971 131.41439 -341.72539 49.082314 686.88624 -338.42971 0 1617800 -338.4325 -338.4325 -18.563569 -5.7904397 171.55812 -221.45839 -338.4325 0 1617900 -338.43291 -338.43291 20.725212 28.99685 19.898712 13.280074 -338.43291 0 1618000 -338.43294 -338.43294 -3.8210848 -5.8594671 2.1918862 -7.7956734 -338.43294 0 1618100 -338.43294 -338.43294 -0.09127114 -0.41770157 -0.058457435 0.20234559 -338.43294 0 1618200 -338.43294 -338.43294 -0.014926022 0.7121026 -0.065999074 -0.69088159 -338.43294 0 1618300 -338.43294 -338.43294 -0.0065550155 -0.16001158 0.1456041 -0.0052575608 -338.43294 0 1618400 -338.43294 -338.43294 0.017320181 0.025357669 -0.0067624973 0.033365371 -338.43294 0 1618500 -338.43294 -338.43294 0.0060556242 -0.01035515 0.00029299615 0.028229027 -338.43294 0 1618600 -338.43294 -338.43294 -0.0019864844 0.001909252 -0.0059415425 -0.0019271628 -338.43294 0 1618700 -338.43294 -338.43294 -0.0027647425 -0.00096330992 -0.0059880366 -0.0013428811 -338.43294 0 1618800 -338.43294 -338.43294 -0.0018207228 -0.0021102259 -0.0025581492 -0.00079379342 -338.43294 0 1618900 -338.43294 -338.43294 -4.4704937e-07 -3.9025918e-07 -5.4577533e-07 -4.0511359e-07 -338.43294 0 1618949 -338.43294 -338.43294 -2.0520872e-09 2.3973284e-08 3.4435016e-08 -6.4564562e-08 -338.43294 0 Loop time of 45.1208 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.429711379 -338.432938105 -338.432938105 Force two-norm initial, final = 0.943829 1.22701e-10 Force max component initial, final = 0.816241 7.67095e-11 Final line search alpha, max atom move = 1 7.67095e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.004 | 40.004 | 40.004 | 0.0 | 88.66 Neigh | 2.0764 | 2.0764 | 2.0764 | 0.0 | 4.60 Comm | 0.97308 | 0.97308 | 0.97308 | 0.0 | 2.16 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0030766 | 0.0030766 | 0.0030766 | 0.0 | 0.01 Other | | 2.063 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618949 -338.33273 -338.33273 128.8927 -335.31327 52.353162 669.63821 -338.33273 0 1619000 -338.33564 -338.33564 -23.002854 -17.187016 13.069433 -64.890979 -338.33564 0 1619100 -338.3357 -338.3357 1.0144548 -0.045543802 1.4677409 1.6211674 -338.3357 0 1619200 -338.3357 -338.3357 -0.14146359 0.24775851 -0.49874958 -0.17339968 -338.3357 0 1619300 -338.3357 -338.3357 0.086115227 0.0049186366 0.039008517 0.21441853 -338.3357 0 1619400 -338.3357 -338.3357 0.018159508 -0.027641794 0.01948954 0.062630778 -338.3357 0 1619500 -338.3357 -338.3357 0.15122705 0.10542159 0.15057944 0.19768011 -338.3357 0 1619600 -338.3357 -338.3357 -0.11188613 -0.042289555 -0.0027637028 -0.29060515 -338.3357 0 1619637 -338.3357 -338.3357 -0.0015041324 0.014286664 0.016123729 -0.03492279 -338.3357 0 Loop time of 25.9201 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.332726646 -338.335704144 -338.335704144 Force two-norm initial, final = 0.921034 5.05052e-05 Force max component initial, final = 0.795908 4.15021e-05 Final line search alpha, max atom move = 1 4.15021e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.632 | 23.632 | 23.632 | 0.0 | 91.17 Neigh | 0.73536 | 0.73536 | 0.73536 | 0.0 | 2.84 Comm | 0.37915 | 0.37915 | 0.37915 | 0.0 | 1.46 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 1.171 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1619637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619637 -338.24517 -338.24517 115.6842 -311.21328 49.521828 608.74406 -338.24517 0 1619700 -338.24752 -338.24752 -5.5192284 31.637725 -25.910419 -22.284991 -338.24752 0 1619800 -338.2476 -338.2476 -2.7950203 -3.4809841 -1.0126135 -3.8914633 -338.2476 0 1619900 -338.2476 -338.2476 0.29637707 0.12814709 2.7567112 -1.9957271 -338.2476 0 1620000 -338.2476 -338.2476 -0.367218 -0.37805889 0.088079213 -0.81167431 -338.2476 0 1620100 -338.2476 -338.2476 0.11429377 -0.49717779 0.55871798 0.28134111 -338.2476 0 1620200 -338.2476 -338.2476 -0.094142972 -0.16588205 -0.35159628 0.23504941 -338.2476 0 1620300 -338.2476 -338.2476 -0.0043810434 0.039535057 -0.0079054807 -0.044772707 -338.2476 0 1620400 -338.2476 -338.2476 -0.00027737166 1.6052732e-05 -0.0004609526 -0.0003872151 -338.2476 0 1620466 -338.2476 -338.2476 -1.282645e-06 1.0751885e-05 1.1912591e-05 -2.6512411e-05 -338.2476 0 Loop time of 31.2709 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.245174148 -338.247601332 -338.247601332 Force two-norm initial, final = 0.840769 4.35058e-08 Force max component initial, final = 0.723691 3.15143e-08 Final line search alpha, max atom move = 1 3.15143e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.28 | 28.28 | 28.28 | 0.0 | 90.44 Neigh | 0.92897 | 0.92897 | 0.92897 | 0.0 | 2.97 Comm | 0.61358 | 0.61358 | 0.61358 | 0.0 | 1.96 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.01 Other | | 1.446 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620466 -338.17081 -338.17081 98.880408 -268.04511 42.853795 521.83254 -338.17081 0 1620500 -338.17245 -338.17245 -8.6976552 4.3343001 -17.489557 -12.937708 -338.17245 0 1620600 -338.17257 -338.17257 -11.927361 -17.27727 -15.538284 -2.9665286 -338.17257 0 1620700 -338.17257 -338.17257 -2.7334634 -1.4013732 -1.9783853 -4.8206318 -338.17257 0 1620800 -338.17257 -338.17257 -1.595448 -1.8856655 -0.95760179 -1.9430767 -338.17257 0 1620900 -338.17257 -338.17257 0.31000215 0.51365265 -0.41303498 0.82938879 -338.17257 0 1621000 -338.17257 -338.17257 0.0096776652 -0.03992061 0.027076087 0.041877519 -338.17257 0 1621100 -338.17257 -338.17257 -0.088331097 -0.13757218 -0.066841078 -0.060580037 -338.17257 0 1621200 -338.17257 -338.17257 -0.00056822749 0.0096075718 0.010284368 -0.021596622 -338.17257 0 1621300 -338.17257 -338.17257 -4.6989149e-05 -8.4773407e-05 -6.2064317e-06 -4.9987608e-05 -338.17257 0 1621400 -338.17257 -338.17257 7.4862969e-09 -1.9570362e-07 1.5329913e-07 6.4863383e-08 -338.17257 0 1621470 -338.17257 -338.17257 -2.2879264e-09 2.5731145e-09 -3.7715676e-09 -5.6653262e-09 -338.17257 0 Loop time of 37.6843 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.170814641 -338.172573286 -338.172573286 Force two-norm initial, final = 0.721255 2.04357e-11 Force max component initial, final = 0.620485 6.73562e-12 Final line search alpha, max atom move = 1 6.73562e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.331 | 34.331 | 34.331 | 0.0 | 91.10 Neigh | 0.94286 | 0.94286 | 0.94286 | 0.0 | 2.50 Comm | 0.73516 | 0.73516 | 0.73516 | 0.0 | 1.95 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0026839 | 0.0026839 | 0.0026839 | 0.0 | 0.01 Other | | 1.672 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 1621470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621470 -338.11243 -338.11243 77.396651 -213.88606 34.660088 411.41593 -338.11243 0 1621500 -338.1134 -338.1134 -28.948543 -32.791076 -6.5908133 -47.46374 -338.1134 0 1621600 -338.11351 -338.11351 1.2636266 2.4367158 5.9525808 -4.5984168 -338.11351 0 1621700 -338.11352 -338.11352 -5.8845249 -5.7591195 -6.7419313 -5.1525238 -338.11352 0 1621800 -338.11352 -338.11352 -0.16943956 0.14409014 -0.15946267 -0.49294616 -338.11352 0 1621900 -338.11352 -338.11352 -0.013701255 -0.068350874 -0.15575325 0.18300036 -338.11352 0 1622000 -338.11352 -338.11352 -0.0004089614 -0.028682913 -0.031258329 0.058714358 -338.11352 0 1622100 -338.11352 -338.11352 0.057538639 0.088668124 0.16097308 -0.077025281 -338.11352 0 1622200 -338.11352 -338.11352 -0.012213652 -0.043827542 -0.01614745 0.023334035 -338.11352 0 1622300 -338.11352 -338.11352 -0.013996521 -0.03206719 0.013441876 -0.023364248 -338.11352 0 1622400 -338.11352 -338.11352 -0.0039839754 0.006186211 -0.017881092 -0.00025704541 -338.11352 0 1622500 -338.11352 -338.11352 -0.0018984572 -0.0082136519 0.0061845719 -0.0036662914 -338.11352 0 1622600 -338.11352 -338.11352 0.021295259 0.029868347 0.015071474 0.018945954 -338.11352 0 1622700 -338.11352 -338.11352 -0.00024440876 -0.00021028263 -0.00032715376 -0.00019578991 -338.11352 0 1622790 -338.11352 -338.11352 1.6209509e-05 1.8634007e-05 2.0782918e-05 9.2116027e-06 -338.11352 0 Loop time of 49.3424 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.112431502 -338.113518911 -338.113518911 Force two-norm initial, final = 0.570071 4.60551e-08 Force max component initial, final = 0.489275 2.47176e-08 Final line search alpha, max atom move = 1 2.47176e-08 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.025 | 45.025 | 45.025 | 0.0 | 91.25 Neigh | 1.1976 | 1.1976 | 1.1976 | 0.0 | 2.43 Comm | 0.87965 | 0.87965 | 0.87965 | 0.0 | 1.78 Output | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.00 Modify | 0.019747 | 0.019747 | 0.019747 | 0.0 | 0.04 Other | | 2.219 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622790 -338.07189 -338.07189 54.495607 -147.9483 24.597078 286.83805 -338.07189 0 1622800 -338.07231 -338.07231 -3.3571127 6.8650556 -1.5073049 -15.429089 -338.07231 0 1622900 -338.07242 -338.07242 3.2466772 1.2859414 5.2421333 3.2119568 -338.07242 0 1623000 -338.07242 -338.07242 -0.8102536 -1.5824152 0.14785661 -0.99620217 -338.07242 0 1623100 -338.07242 -338.07242 -1.0573611 -1.1790127 -1.2776863 -0.71538429 -338.07242 0 1623200 -338.07242 -338.07242 0.05662646 -0.053646115 0.27937036 -0.055844864 -338.07242 0 1623300 -338.07242 -338.07242 0.02473122 0.017895644 0.03667368 0.019624337 -338.07242 0 1623400 -338.07242 -338.07242 -0.010012988 -0.0080817676 -0.014451183 -0.0075060144 -338.07242 0 1623500 -338.07242 -338.07242 -0.002976488 -0.0040707636 -0.0055556594 0.00069695889 -338.07242 0 1623600 -338.07242 -338.07242 2.6916641e-06 -1.3157326e-05 -0.00015296686 0.00017419917 -338.07242 0 1623700 -338.07242 -338.07242 -3.6036199e-09 -1.7902761e-08 1.0934144e-08 -3.8422432e-09 -338.07242 0 1623800 -338.07242 -338.07242 8.1714048e-10 5.9129038e-09 -1.7812564e-09 -1.680226e-09 -338.07242 0 1623805 -338.07242 -338.07242 1.889044e-09 7.1875512e-10 2.7771465e-09 2.1712303e-09 -338.07242 0 Loop time of 37.4845 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.071890845 -338.072420803 -338.072420803 Force two-norm initial, final = 0.396899 7.37885e-12 Force max component initial, final = 0.341166 3.3033e-12 Final line search alpha, max atom move = 1 3.3033e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.53 | 34.53 | 34.53 | 0.0 | 92.12 Neigh | 0.49268 | 0.49268 | 0.49268 | 0.0 | 1.31 Comm | 0.66213 | 0.66213 | 0.66213 | 0.0 | 1.77 Output | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.00 Modify | 0.022939 | 0.022939 | 0.022939 | 0.0 | 0.06 Other | | 1.776 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9635 ave 9635 max 9635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 48 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 : 1623805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623805 -338.0504 -338.0504 27.61227 -81.655117 13.01901 151.47292 -338.0504 0 1623900 -338.05055 -338.05055 -1.5622023 -0.421792 -8.1003427 3.8355277 -338.05055 0 1624000 -338.05056 -338.05056 -0.86221339 -1.3345123 -1.6678533 0.41572538 -338.05056 0 1624100 -338.05056 -338.05056 0.23591207 1.1623012 -0.035187645 -0.41937734 -338.05056 0 1624200 -338.05056 -338.05056 0.22829761 0.96353189 0.07168423 -0.35032329 -338.05056 0 1624300 -338.05056 -338.05056 0.034577017 0.092659478 0.1405644 -0.12949282 -338.05056 0 1624400 -338.05056 -338.05056 -0.0061518754 -0.011151286 0.012024902 -0.019329243 -338.05056 0 1624500 -338.05056 -338.05056 0.024349667 0.030737897 0.024395569 0.017915534 -338.05056 0 1624600 -338.05056 -338.05056 0.00078669776 -0.0020230509 0.0003053948 0.0040777493 -338.05056 0 1624642 -338.05056 -338.05056 0.00027261824 0.00017043062 -6.9530138e-05 0.00071695423 -338.05056 0 Loop time of 30.6913 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.050400636 -338.050556194 -338.050556194 Force two-norm initial, final = 0.211817 1.73388e-06 Force max component initial, final = 0.180179 8.52804e-07 Final line search alpha, max atom move = 1 8.52804e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 91.79 Neigh | 0.33612 | 0.33612 | 0.33612 | 0.0 | 1.10 Comm | 0.59342 | 0.59342 | 0.59342 | 0.0 | 1.93 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.07 Other | | 1.566 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1624642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624642 -338.04854 -338.04854 2.346391 -7.9388877 1.1322984 13.845762 -338.04854 0 1624700 -338.04855 -338.04855 -1.5104706 -1.894047 -2.145151 -0.49221384 -338.04855 0 1624800 -338.04855 -338.04855 -1.0267453 -1.4291717 -0.98260862 -0.6684554 -338.04855 0 1624900 -338.04855 -338.04855 -0.3499149 -0.69085099 -0.62272502 0.2638313 -338.04855 0 1625000 -338.04855 -338.04855 -0.10651572 -0.23404245 -0.091145016 0.0056403094 -338.04855 0 1625100 -338.04855 -338.04855 0.057310399 -0.048188452 0.13127646 0.088843186 -338.04855 0 1625200 -338.04855 -338.04855 0.012632869 -0.027486021 0.020889549 0.044495081 -338.04855 0 1625273 -338.04855 -338.04855 -0.0048969329 0.0031737549 0.0014433187 -0.019307872 -338.04855 0 Loop time of 23.046 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 = -338.048539191 -338.048549902 -338.048549902 Force two-norm initial, final = 0.0234714 2.77592e-05 Force max component initial, final = 0.0164706 2.29681e-05 Final line search alpha, max atom move = 1 2.29681e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.396 | 21.396 | 21.396 | 0.0 | 92.84 Neigh | 0.08919 | 0.08919 | 0.08919 | 0.0 | 0.39 Comm | 0.38494 | 0.38494 | 0.38494 | 0.0 | 1.67 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.10 Other | | 1.154 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625273 -338.06635 -338.06635 -24.822693 61.329791 -10.963512 -124.83436 -338.06635 0 1625300 -338.06645 -338.06645 -5.0216751 -21.114853 -3.5667037 9.6165314 -338.06645 0 1625400 -338.06646 -338.06646 -1.581071 -2.7001213 1.6446732 -3.6877648 -338.06646 0 1625500 -338.06646 -338.06646 0.71592893 0.4202853 -1.1802112 2.9077127 -338.06646 0 1625600 -338.06646 -338.06646 -0.079226296 0.012885884 -0.2703164 0.019751628 -338.06646 0 1625700 -338.06646 -338.06646 0.097770721 0.18484468 0.17668017 -0.068212678 -338.06646 0 1625712 -338.06646 -338.06646 -0.0036387515 -0.023377149 -0.025481159 0.037942054 -338.06646 0 Loop time of 16.4141 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.066351911 -338.066459835 -338.066459835 Force two-norm initial, final = 0.171461 7.522e-05 Force max component initial, final = 0.1485 4.5136e-05 Final line search alpha, max atom move = 1 4.5136e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.113 | 15.113 | 15.113 | 0.0 | 92.07 Neigh | 0.38339 | 0.38339 | 0.38339 | 0.0 | 2.34 Comm | 0.37628 | 0.37628 | 0.37628 | 0.0 | 2.29 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.5401 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1625712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625712 -338.10335 -338.10335 -49.335508 131.3153 -22.79803 -256.52379 -338.10335 0 1625800 -338.10378 -338.10378 2.1842104 2.23526 3.0693908 1.2479804 -338.10378 0 1625900 -338.10378 -338.10378 0.045671668 0.18494779 -0.93393356 0.88600077 -338.10378 0 1626000 -338.10378 -338.10378 -0.20095224 -0.78988069 1.0337595 -0.84673558 -338.10378 0 1626100 -338.10378 -338.10378 0.17755031 0.23919371 0.22963985 0.063817377 -338.10378 0 1626200 -338.10378 -338.10378 0.014119639 0.027249988 0.010644418 0.0044645112 -338.10378 0 1626300 -338.10378 -338.10378 -0.0057609135 -0.0064426857 -0.0013682519 -0.0094718028 -338.10378 0 1626400 -338.10378 -338.10378 -0.00012964276 -0.00017453237 -0.00053845091 0.00032405499 -338.10378 0 1626500 -338.10378 -338.10378 -1.1358363e-07 -9.0395542e-08 -9.0716395e-08 -1.5963895e-07 -338.10378 0 1626505 -338.10378 -338.10378 1.8769802e-08 1.099652e-08 1.5606197e-08 2.9706688e-08 -338.10378 0 Loop time of 29.3126 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.103346725 -338.103780538 -338.103780538 Force two-norm initial, final = 0.354437 1.01224e-10 Force max component initial, final = 0.305142 3.53386e-11 Final line search alpha, max atom move = 1 3.53386e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.946 | 26.946 | 26.946 | 0.0 | 91.93 Neigh | 0.38697 | 0.38697 | 0.38697 | 0.0 | 1.32 Comm | 0.4651 | 0.4651 | 0.4651 | 0.0 | 1.59 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.02243 | 0.02243 | 0.02243 | 0.0 | 0.08 Other | | 1.492 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1626505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626505 -338.15844 -338.15844 -70.746212 195.17158 -31.966442 -375.44377 -338.15844 0 1626600 -338.15937 -338.15937 -2.3116915 9.1283247 -14.447459 -1.6159404 -338.15937 0 1626700 -338.15938 -338.15938 -0.73023027 0.077048567 -2.6156236 0.34788425 -338.15938 0 1626800 -338.15938 -338.15938 -0.094989599 -0.85460175 1.0505234 -0.48089044 -338.15938 0 1626900 -338.15938 -338.15938 -0.31224423 -0.57550039 -0.5371112 0.1758789 -338.15938 0 1627000 -338.15938 -338.15938 0.003995155 -0.011750489 0.0052903183 0.018445636 -338.15938 0 1627087 -338.15938 -338.15938 0.0041596613 0.00045426695 0.0048305222 0.0071941947 -338.15938 0 Loop time of 22.0187 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.15843651 -338.159378848 -338.159378848 Force two-norm initial, final = 0.520265 1.29353e-05 Force max component initial, final = 0.446561 8.5576e-06 Final line search alpha, max atom move = 1 8.5576e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 90.97 Neigh | 0.59595 | 0.59595 | 0.59595 | 0.0 | 2.71 Comm | 0.42475 | 0.42475 | 0.42475 | 0.0 | 1.93 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.9661 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1627087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627087 -338.22985 -338.22985 -92.544495 247.64677 -40.233264 -485.04699 -338.22985 0 1627100 -338.2311 -338.2311 -14.350405 -1.1084201 -44.901287 2.9584919 -338.2311 0 1627200 -338.23142 -338.23142 -8.3627531 -10.448005 -3.5621957 -11.078059 -338.23142 0 1627300 -338.23142 -338.23142 -2.4623045 -1.8754844 -3.3526657 -2.1587635 -338.23142 0 1627400 -338.23142 -338.23142 -0.51216622 1.1225365 0.78665263 -3.4456878 -338.23142 0 1627500 -338.23142 -338.23142 -0.95319696 -0.54813117 -0.49864373 -1.812816 -338.23142 0 1627600 -338.23142 -338.23142 -0.20116425 0.021402938 0.073316792 -0.69821248 -338.23142 0 1627700 -338.23142 -338.23142 -0.024595843 -0.075309636 0.061355875 -0.059833767 -338.23142 0 1627800 -338.23142 -338.23142 -0.0025147119 -0.0012950914 -0.0011403551 -0.0051086892 -338.23142 0 1627898 -338.23142 -338.23142 -1.0213055e-05 -0.00029602515 0.00025766336 7.7226291e-06 -338.23142 0 Loop time of 30.527 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.229849086 -338.231424822 -338.231424822 Force two-norm initial, final = 0.669369 4.72336e-07 Force max component initial, final = 0.576854 3.51932e-07 Final line search alpha, max atom move = 1 3.51932e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.602 | 27.602 | 27.602 | 0.0 | 90.42 Neigh | 0.95964 | 0.95964 | 0.95964 | 0.0 | 3.14 Comm | 0.59177 | 0.59177 | 0.59177 | 0.0 | 1.94 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.01 Other | | 1.371 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627898 -338.315 -338.315 -106.24703 291.68154 -44.889429 -565.53321 -338.315 0 1627900 -338.31523 -338.31523 -113.84517 -180.25741 -115.57041 -45.707698 -338.31523 0 1628000 -338.31719 -338.31719 -3.0538849 6.8287732 -2.7320346 -13.258393 -338.31719 0 1628100 -338.31721 -338.31721 0.29652798 0.79866429 -0.68963295 0.7805526 -338.31721 0 1628200 -338.31721 -338.31721 0.73460509 0.39341692 0.88610162 0.92429673 -338.31721 0 1628300 -338.31721 -338.31721 0.15332841 0.075475457 0.28183626 0.10267352 -338.31721 0 1628400 -338.31721 -338.31721 0.02720659 0.038824439 0.10248482 -0.059689486 -338.31721 0 1628500 -338.31721 -338.31721 -0.00041458189 0.014271964 -0.013941903 -0.001573807 -338.31721 0 1628600 -338.31721 -338.31721 -9.883745e-05 -0.00018534416 0.00013070946 -0.00024187765 -338.31721 0 1628700 -338.31721 -338.31721 1.6564666e-07 9.6560409e-08 8.8326363e-08 3.1205322e-07 -338.31721 0 1628800 -338.31721 -338.31721 -3.5352431e-09 4.5218029e-09 -2.3023474e-08 7.8959418e-09 -338.31721 0 1628900 -338.31721 -338.31721 -5.5541958e-09 1.4338929e-09 -1.17063e-08 -6.3901798e-09 -338.31721 0 1629000 -338.31721 -338.31721 -5.0853419e-10 -1.307047e-09 -6.1886156e-10 4.0030594e-10 -338.31721 0 1629042 -338.31721 -338.31721 9.1833e-10 -6.5568709e-10 1.5463565e-09 1.8643206e-09 -338.31721 0 Loop time of 42.6489 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.31499881 -338.317212573 -338.317212573 Force two-norm initial, final = 0.782294 3.26605e-12 Force max component initial, final = 0.672467 2.21713e-12 Final line search alpha, max atom move = 1 2.21713e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.614 | 38.614 | 38.614 | 0.0 | 90.54 Neigh | 1.1163 | 1.1163 | 1.1163 | 0.0 | 2.62 Comm | 1.0737 | 1.0737 | 1.0737 | 0.0 | 2.52 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.00 Modify | 0.0029752 | 0.0029752 | 0.0029752 | 0.0 | 0.01 Other | | 1.842 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1629042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629042 -338.41027 -338.41027 -119.42087 316.08535 -47.295236 -627.05273 -338.41027 0 1629100 -338.41291 -338.41291 6.1962639 0.78858119 6.0894438 11.710767 -338.41291 0 1629200 -338.41304 -338.41304 -7.1675169 -11.899602 0.32818788 -9.9311366 -338.41304 0 1629300 -338.41304 -338.41304 1.7620874 2.3284767 0.41379055 2.5439949 -338.41304 0 1629400 -338.41304 -338.41304 0.012679889 0.023781285 0.059632133 -0.045373752 -338.41304 0 1629500 -338.41304 -338.41304 -0.077783909 -0.73350361 -0.23041553 0.73056741 -338.41304 0 1629600 -338.41304 -338.41304 -0.025980959 0.084885603 0.068532036 -0.23136052 -338.41304 0 1629700 -338.41304 -338.41304 0.021471937 0.019703297 0.013586542 0.031125972 -338.41304 0 1629800 -338.41304 -338.41304 -0.0055224131 -0.0074630084 -0.0035468407 -0.0055573903 -338.41304 0 1629825 -338.41304 -338.41304 -7.6994411e-05 -0.002567137 -4.7523688e-05 0.0023836775 -338.41304 0 Loop time of 29.2839 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.410274756 -338.413040887 -338.413040887 Force two-norm initial, final = 0.863279 5.74656e-06 Force max component initial, final = 0.745482 3.05049e-06 Final line search alpha, max atom move = 0.5 1.52524e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.7 | 26.7 | 26.7 | 0.0 | 91.18 Neigh | 0.70421 | 0.70421 | 0.70421 | 0.0 | 2.40 Comm | 0.76513 | 0.76513 | 0.76513 | 0.0 | 2.61 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.07 Modify | 0.03461 | 0.03461 | 0.03461 | 0.0 | 0.12 Other | | 1.059 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1629825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629825 -338.51097 -338.51097 -124.41409 324.36832 -46.63552 -650.97505 -338.51097 0 1629900 -338.51392 -338.51392 -8.8698021 -10.83804 1.0746069 -16.845973 -338.51392 0 1630000 -338.51404 -338.51404 1.9328314 4.0387495 0.35124218 1.4085024 -338.51404 0 1630100 -338.51404 -338.51404 0.267913 1.2189403 0.15572963 -0.57093092 -338.51404 0 1630200 -338.51404 -338.51404 -0.59416348 -0.51689569 -0.43925431 -0.82634044 -338.51404 0 1630300 -338.51404 -338.51404 0.028866407 0.14990188 0.25517408 -0.31847674 -338.51404 0 1630400 -338.51404 -338.51404 -0.014937005 -0.096764089 -0.059781026 0.1117341 -338.51404 0 1630500 -338.51404 -338.51404 0.024106599 -0.021737521 0.03519224 0.058865079 -338.51404 0 1630600 -338.51404 -338.51404 -0.0052844576 0.017932301 -0.0041149724 -0.029670701 -338.51404 0 1630700 -338.51404 -338.51404 0.03906615 0.060478069 0.029266679 0.027453701 -338.51404 0 1630800 -338.51404 -338.51404 0.012515672 0.007625697 0.020372847 0.0095484719 -338.51404 0 1630900 -338.51404 -338.51404 -0.00038892602 0.0025388058 0.0067925733 -0.010498157 -338.51404 0 Loop time of 40.1591 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.510972358 -338.514040072 -338.514040072 Force two-norm initial, final = 0.894444 1.54562e-05 Force max component initial, final = 0.773756 1.24804e-05 Final line search alpha, max atom move = 1 1.24804e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.597 | 36.597 | 36.597 | 0.0 | 91.13 Neigh | 1.063 | 1.063 | 1.063 | 0.0 | 2.65 Comm | 0.81639 | 0.81639 | 0.81639 | 0.0 | 2.03 Output | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.05 Modify | 0.03943 | 0.03943 | 0.03943 | 0.0 | 0.10 Other | | 1.623 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630900 -338.61115 -338.61115 -122.70264 311.86556 -40.455311 -639.51816 -338.61115 0 1631000 -338.61415 -338.61415 1.1934093 0.56125787 -4.1765384 7.1955083 -338.61415 0 1631100 -338.61418 -338.61418 -3.2168162 -6.1152407 -3.0743457 -0.4608623 -338.61418 0 1631200 -338.61418 -338.61418 -0.38151163 1.0323326 -1.4584629 -0.71840457 -338.61418 0 1631300 -338.61418 -338.61418 0.47044336 0.84464127 0.70855629 -0.14186748 -338.61418 0 1631400 -338.61418 -338.61418 0.24831663 0.38176254 0.2594266 0.10376074 -338.61418 0 1631500 -338.61418 -338.61418 0.27809094 0.38684164 0.27073786 0.17669332 -338.61418 0 1631600 -338.61418 -338.61418 0.0030769636 0.13265507 -0.0013356997 -0.12208848 -338.61418 0 1631700 -338.61418 -338.61418 0.010149018 0.032359695 -0.019873095 0.017960453 -338.61418 0 1631800 -338.61418 -338.61418 -0.0087351664 0.0097839773 -0.043014289 0.0070248131 -338.61418 0 1631900 -338.61418 -338.61418 -0.006431796 -0.00063630007 0.0083961426 -0.02705523 -338.61418 0 1632000 -338.61418 -338.61418 -0.0065654822 -0.0051702326 4.5018694e-05 -0.014571233 -338.61418 0 1632100 -338.61418 -338.61418 9.3409022e-07 1.1457844e-06 7.8629211e-07 8.7019412e-07 -338.61418 0 1632112 -338.61418 -338.61418 2.2740017e-07 -1.9927189e-06 2.9968099e-06 -3.2189043e-07 -338.61418 0 Loop time of 45.048 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.611149643 -338.61417737 -338.61417737 Force two-norm initial, final = 0.875042 4.31359e-09 Force max component initial, final = 0.759981 3.56101e-09 Final line search alpha, max atom move = 1 3.56101e-09 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.353 | 41.353 | 41.353 | 0.0 | 91.80 Neigh | 0.75104 | 0.75104 | 0.75104 | 0.0 | 1.67 Comm | 1.0132 | 1.0132 | 1.0132 | 0.0 | 2.25 Output | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.00 Modify | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.04 Other | | 1.911 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632112 -338.70391 -338.70391 -112.26034 275.07961 -28.653759 -583.20687 -338.70391 0 1632200 -338.70643 -338.70643 -2.1634518 -2.0516153 -4.7332733 0.29453301 -338.70643 0 1632300 -338.7065 -338.7065 -1.4314658 -1.1842544 -0.73324103 -2.3769019 -338.7065 0 1632400 -338.7065 -338.7065 -0.514173 0.072823396 -0.46834179 -1.1470006 -338.7065 0 1632500 -338.7065 -338.7065 0.4807471 0.070036794 1.7671296 -0.39492509 -338.7065 0 1632600 -338.7065 -338.7065 -0.10449667 -0.38206294 -0.14454133 0.21311426 -338.7065 0 1632700 -338.7065 -338.7065 0.021911861 0.17706798 0.035788102 -0.1471205 -338.7065 0 1632800 -338.7065 -338.7065 -0.039969621 0.0061003709 0.015164569 -0.1411738 -338.7065 0 1632900 -338.7065 -338.7065 0.0083282861 0.049703411 -0.0017828212 -0.022935731 -338.7065 0 1633000 -338.7065 -338.7065 0.0042445438 0.0113063 -0.01245367 0.013881002 -338.7065 0 1633045 -338.7065 -338.7065 -0.021567504 -0.067904859 -0.009283826 0.012486173 -338.7065 0 Loop time of 35.0927 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.703914798 -338.706500459 -338.706500459 Force two-norm initial, final = 0.793252 8.68044e-05 Force max component initial, final = 0.692926 8.06429e-05 Final line search alpha, max atom move = 1 8.06429e-05 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.558 | 31.558 | 31.558 | 0.0 | 89.93 Neigh | 1.1038 | 1.1038 | 1.1038 | 0.0 | 3.15 Comm | 0.71997 | 0.71997 | 0.71997 | 0.0 | 2.05 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.039229 | 0.039229 | 0.039229 | 0.0 | 0.11 Other | | 1.671 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 1633045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633045 -338.78184 -338.78184 -93.368024 215.48096 -11.153249 -484.43178 -338.78184 0 1633100 -338.78355 -338.78355 -10.953668 -11.173289 -4.4201114 -17.267605 -338.78355 0 1633200 -338.78366 -338.78366 0.027484645 -6.272773 1.5026598 4.8525671 -338.78366 0 1633300 -338.78366 -338.78366 -0.68420267 -0.54525972 0.039838516 -1.5471868 -338.78366 0 1633400 -338.78366 -338.78366 0.21530059 0.18508192 0.33019628 0.13062357 -338.78366 0 1633500 -338.78366 -338.78366 -0.14661113 -0.1090832 -0.17513606 -0.15561412 -338.78366 0 1633600 -338.78366 -338.78366 0.1597012 0.21765775 0.13487408 0.12657177 -338.78366 0 1633700 -338.78366 -338.78366 -0.035895123 -0.076667023 -0.038627531 0.0076091831 -338.78366 0 1633800 -338.78366 -338.78366 1.9710223e-05 0.00055561143 0.000252316 -0.00074879675 -338.78366 0 1633900 -338.78366 -338.78366 -2.6450522e-06 -6.9421274e-07 -3.747766e-06 -3.4931778e-06 -338.78366 0 1633934 -338.78366 -338.78366 5.0723969e-07 3.3170626e-07 6.3346879e-07 5.5654403e-07 -338.78366 0 Loop time of 33.3042 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.781837355 -338.783661723 -338.783661723 Force two-norm initial, final = 0.65247 1.44224e-09 Force max component initial, final = 0.575467 7.52455e-10 Final line search alpha, max atom move = 1 7.52455e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.192 | 30.192 | 30.192 | 0.0 | 90.65 Neigh | 0.84878 | 0.84878 | 0.84878 | 0.0 | 2.55 Comm | 0.57366 | 0.57366 | 0.57366 | 0.0 | 1.72 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022745 | 0.022745 | 0.022745 | 0.0 | 0.07 Other | | 1.667 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633934 -338.8379 -338.8379 -65.105175 135.58776 12.506647 -343.40993 -338.8379 0 1634000 -338.83879 -338.83879 4.4047514 8.2236389 -34.873559 39.864174 -338.83879 0 1634100 -338.83883 -338.83883 -0.4982738 2.9922171 1.667226 -6.1542645 -338.83883 0 1634200 -338.83883 -338.83883 -2.3596454 -1.78844 -2.280191 -3.0103053 -338.83883 0 1634300 -338.83884 -338.83884 1.3439623 3.9396113 -0.0219454 0.11422109 -338.83884 0 1634400 -338.83884 -338.83884 -0.045914805 -0.17168898 -0.18988138 0.22382595 -338.83884 0 1634500 -338.83884 -338.83884 -0.051777235 -0.028842402 0.0019498861 -0.12843919 -338.83884 0 1634600 -338.83884 -338.83884 -0.010353543 -0.022713329 -0.025190468 0.016843167 -338.83884 0 1634700 -338.83884 -338.83884 0.0090268018 0.014858383 0.0029992633 0.0092227597 -338.83884 0 1634800 -338.83884 -338.83884 2.0812783e-06 3.504832e-06 1.5398789e-06 1.1991241e-06 -338.83884 0 1634900 -338.83884 -338.83884 9.1545894e-09 -4.5956692e-09 6.0586739e-09 2.6000763e-08 -338.83884 0 1635000 -338.83884 -338.83884 -7.5713924e-10 -1.4726652e-09 7.7452956e-11 -8.7620547e-10 -338.83884 0 1635047 -338.83884 -338.83884 -2.7591093e-09 -2.5036182e-09 -9.2892196e-11 -5.6808175e-09 -338.83884 0 Loop time of 42.4605 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.837897316 -338.838835954 -338.838835954 Force two-norm initial, final = 0.45553 7.60216e-12 Force max component initial, final = 0.407886 6.74823e-12 Final line search alpha, max atom move = 1 6.74823e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.344 | 38.344 | 38.344 | 0.0 | 90.31 Neigh | 1.3173 | 1.3173 | 1.3173 | 0.0 | 3.10 Comm | 0.93331 | 0.93331 | 0.93331 | 0.0 | 2.20 Output | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.05 Modify | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 0.01 Other | | 1.842 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635047 -338.86666 -338.86666 -34.856352 34.820501 37.450811 -176.84037 -338.86666 0 1635100 -338.8669 -338.8669 5.041565 3.890977 -0.22675181 11.46047 -338.8669 0 1635200 -338.86692 -338.86692 0.16370173 -1.2994246 0.88478191 0.90574784 -338.86692 0 1635300 -338.86692 -338.86692 -0.28956225 -1.3520176 0.87495929 -0.39162839 -338.86692 0 1635400 -338.86692 -338.86692 0.53245979 0.19205934 -0.96483444 2.3701545 -338.86692 0 1635500 -338.86692 -338.86692 -0.011179074 -0.025260618 -0.029104093 0.02082749 -338.86692 0 1635598 -338.86692 -338.86692 -0.017461995 -0.035732884 -0.0023607664 -0.014292334 -338.86692 0 Loop time of 21.1952 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 = -338.86666453 -338.866922726 -338.866922726 Force two-norm initial, final = 0.227941 5.10036e-05 Force max component initial, final = 0.210022 4.24336e-05 Final line search alpha, max atom move = 1 4.24336e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 87.91 Neigh | 1.1263 | 1.1263 | 1.1263 | 0.0 | 5.31 Comm | 0.26603 | 0.26603 | 0.26603 | 0.0 | 1.26 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021802 | 0.021802 | 0.021802 | 0.0 | 0.10 Other | | 1.148 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1635598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635598 -338.8656 -338.8656 1.4957427 -69.061273 64.35628 9.1922207 -338.8656 0 1635600 -338.86561 -338.86561 26.946633 27.042019 9.1527356 44.645145 -338.86561 0 1635700 -338.86563 -338.86563 0.085937256 0.78727283 1.8140896 -2.3435507 -338.86563 0 1635800 -338.86563 -338.86563 0.074131721 0.20435173 -0.21397155 0.23201498 -338.86563 0 1635900 -338.86563 -338.86563 -0.26584821 -0.35219148 0.084541363 -0.52989451 -338.86563 0 1636000 -338.86563 -338.86563 0.04710342 -0.012123991 0.081362387 0.072071863 -338.86563 0 1636100 -338.86563 -338.86563 0.0027241074 0.0033751604 0.0015684006 0.0032287611 -338.86563 0 1636200 -338.86563 -338.86563 0.00023560362 0.00029220066 -0.00010976354 0.00052437374 -338.86563 0 1636285 -338.86563 -338.86563 5.5711877e-06 1.5127653e-05 5.3108648e-06 -3.7249548e-06 -338.86563 0 Loop time of 24.9273 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.865599022 -338.865625864 -338.865625864 Force two-norm initial, final = 0.114206 2.23452e-08 Force max component initial, final = 0.0820156 1.79666e-08 Final line search alpha, max atom move = 1 1.79666e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 93.07 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 0.13 Comm | 0.55372 | 0.55372 | 0.55372 | 0.0 | 2.22 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.01 Other | | 1.14 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636285 -338.83577 -338.83577 35.406373 -169.25788 86.709213 188.76779 -338.83577 0 1636300 -338.83603 -338.83603 -21.024238 -40.424068 -49.999962 27.351314 -338.83603 0 1636400 -338.83608 -338.83608 -3.56553 -3.015804 -1.5857891 -6.0949968 -338.83608 0 1636500 -338.83608 -338.83608 -1.6140498 -1.8256652 -1.8143004 -1.2021838 -338.83608 0 1636600 -338.83609 -338.83609 -0.90188599 -1.0074325 0.39945573 -2.0976812 -338.83609 0 1636700 -338.83609 -338.83609 0.087545601 -0.061590507 -0.098156305 0.42238361 -338.83609 0 1636800 -338.83609 -338.83609 -0.058006517 -0.054619025 0.017796762 -0.13719729 -338.83609 0 1636900 -338.83609 -338.83609 0.03195851 -2.6460468e-05 -0.004340267 0.10024226 -338.83609 0 1637000 -338.83609 -338.83609 0.022397433 0.041014159 0.010266391 0.015911748 -338.83609 0 1637009 -338.83609 -338.83609 -0.016622782 -0.03047698 -0.034076923 0.014685557 -338.83609 0 Loop time of 26.7636 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.835771786 -338.836085428 -338.836085428 Force two-norm initial, final = 0.325706 5.90879e-05 Force max component initial, final = 0.224177 4.04668e-05 Final line search alpha, max atom move = 1 4.04668e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.55 | 24.55 | 24.55 | 0.0 | 91.73 Neigh | 0.33772 | 0.33772 | 0.33772 | 0.0 | 1.26 Comm | 0.47303 | 0.47303 | 0.47303 | 0.0 | 1.77 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.08 Other | | 1.381 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1637009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637009 -338.78159 -338.78159 66.780481 -253.59404 106.02608 347.9094 -338.78159 0 1637100 -338.78253 -338.78253 -19.378848 -11.128673 -22.410588 -24.597282 -338.78253 0 1637200 -338.78254 -338.78254 -1.1587756 -0.42847239 -1.0718819 -1.9759726 -338.78254 0 1637300 -338.78254 -338.78254 -0.0037211905 0.041316626 -0.015757194 -0.036723004 -338.78254 0 1637400 -338.78254 -338.78254 -0.0023007267 0.0016698408 0.0017350582 -0.010307079 -338.78254 0 1637432 -338.78254 -338.78254 -0.0046865383 -0.017924559 0.002847674 0.0010172702 -338.78254 0 Loop time of 15.85 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 = -338.781585672 -338.782539698 -338.782539698 Force two-norm initial, final = 0.540867 2.20973e-05 Force max component initial, final = 0.413192 2.12955e-05 Final line search alpha, max atom move = 1 2.12955e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 90.46 Neigh | 0.48273 | 0.48273 | 0.48273 | 0.0 | 3.05 Comm | 0.33814 | 0.33814 | 0.33814 | 0.0 | 2.13 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.01 Other | | 0.6902 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 1637432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637432 -338.70968 -338.70968 90.616588 -313.2173 117.65361 467.41345 -338.70968 0 1637500 -338.71128 -338.71128 -22.949032 10.447465 -30.407349 -48.887212 -338.71128 0 1637600 -338.71133 -338.71133 -3.9605676 -5.1207519 -6.8293306 0.068379712 -338.71133 0 1637700 -338.71133 -338.71133 -0.7158693 -0.53003123 -1.7997529 0.18217623 -338.71133 0 1637800 -338.71133 -338.71133 -0.3815558 -0.2183794 0.25074669 -1.1770347 -338.71133 0 1637900 -338.71133 -338.71133 -0.0069906049 0.1797585 0.16074878 -0.3614791 -338.71133 0 1638000 -338.71133 -338.71133 -0.039310174 -0.080132296 -0.072013708 0.034215483 -338.71133 0 1638100 -338.71133 -338.71133 -0.057239115 -0.096854509 -0.10328375 0.028420918 -338.71133 0 1638141 -338.71133 -338.71133 0.010747871 0.01109619 0.011252366 0.0098950587 -338.71133 0 Loop time of 26.5178 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.709678814 -338.711332932 -338.711332932 Force two-norm initial, final = 0.702246 3.76321e-05 Force max component initial, final = 0.555172 1.33646e-05 Final line search alpha, max atom move = 1 1.33646e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.845 | 23.845 | 23.845 | 0.0 | 89.92 Neigh | 1.0656 | 1.0656 | 1.0656 | 0.0 | 4.02 Comm | 0.36228 | 0.36228 | 0.36228 | 0.0 | 1.37 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.01 Other | | 1.243 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638141 -338.6276 -338.6276 103.63628 -350.37027 122.72315 538.55597 -338.6276 0 1638200 -338.62967 -338.62967 14.60614 -11.968065 8.024253 47.76223 -338.62967 0 1638300 -338.62974 -338.62974 0.22180447 -0.75120845 0.83790602 0.57871584 -338.62974 0 1638400 -338.62974 -338.62974 0.90756372 1.3893925 1.2597831 0.073515588 -338.62974 0 1638500 -338.62974 -338.62974 -0.032567737 0.04830142 -0.043332113 -0.10267252 -338.62974 0 1638600 -338.62974 -338.62974 -0.10494845 -0.054930367 -0.13007173 -0.12984324 -338.62974 0 1638700 -338.62974 -338.62974 0.054692562 0.094542101 0.024573052 0.044962532 -338.62974 0 1638800 -338.62974 -338.62974 -0.0042559924 0.050713467 -0.087658983 0.024177539 -338.62974 0 1638900 -338.62974 -338.62974 0.071598195 0.072653252 0.06652634 0.075614992 -338.62974 0 1639000 -338.62974 -338.62974 0.031905541 0.025055284 0.027988464 0.042672874 -338.62974 0 1639100 -338.62974 -338.62974 0.018974517 0.01418722 0.018255362 0.024480969 -338.62974 0 1639200 -338.62974 -338.62974 0.0013490678 0.039397566 -0.046787231 0.011436868 -338.62974 0 1639300 -338.62974 -338.62974 4.9033234e-06 2.3943622e-06 6.8216842e-06 5.4939237e-06 -338.62974 0 1639306 -338.62974 -338.62974 2.6785329e-06 5.8705455e-06 -2.1343083e-06 4.2993615e-06 -338.62974 0 Loop time of 42.9123 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.627602776 -338.629739363 -338.629739363 Force two-norm initial, final = 0.799663 3.64615e-08 Force max component initial, final = 0.639768 7.78658e-09 Final line search alpha, max atom move = 1 7.78658e-09 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.215 | 39.215 | 39.215 | 0.0 | 91.38 Neigh | 0.83324 | 0.83324 | 0.83324 | 0.0 | 1.94 Comm | 0.74667 | 0.74667 | 0.74667 | 0.0 | 1.74 Output | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.00 Modify | 0.0029991 | 0.0029991 | 0.0029991 | 0.0 | 0.01 Other | | 2.113 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639306 -338.54256 -338.54256 108.74616 -359.57109 119.63307 566.17649 -338.54256 0 1639400 -338.54483 -338.54483 3.6332772 6.8868798 29.066858 -25.053906 -338.54483 0 1639500 -338.54485 -338.54485 -3.2968801 -4.2678953 -2.1493483 -3.4733968 -338.54485 0 1639600 -338.54485 -338.54485 0.92985623 1.2729698 1.6691096 -0.15251073 -338.54485 0 1639700 -338.54485 -338.54485 -0.056628962 0.069224577 -0.083024999 -0.15608646 -338.54485 0 1639800 -338.54485 -338.54485 0.0085875193 -0.048674366 0.13973851 -0.065301585 -338.54485 0 1639900 -338.54485 -338.54485 0.034604346 0.034064833 0.10006253 -0.030314323 -338.54485 0 1639901 -338.54485 -338.54485 -0.032694013 -0.07176132 0.0011681209 -0.027488841 -338.54485 0 Loop time of 22.5519 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.542555462 -338.544847529 -338.544847529 Force two-norm initial, final = 0.83307 0.000102381 Force max component initial, final = 0.672683 8.53018e-05 Final line search alpha, max atom move = 1 8.53018e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.37 | 20.37 | 20.37 | 0.0 | 90.32 Neigh | 0.85608 | 0.85608 | 0.85608 | 0.0 | 3.80 Comm | 0.37558 | 0.37558 | 0.37558 | 0.0 | 1.67 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.01 Other | | 0.9488 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639901 -338.61048 -338.61048 -83.426511 14.695307 164.02277 -428.99761 -338.61048 0 1640000 -338.61179 -338.61179 6.7889694 31.538283 1.0543478 -12.225722 -338.61179 0 1640100 -338.61182 -338.61182 -0.17575368 0.14846438 -0.80331509 0.12758966 -338.61182 0 1640200 -338.61182 -338.61182 0.71240382 -0.073215959 1.4990155 0.71141192 -338.61182 0 1640300 -338.61182 -338.61182 -0.031603055 -0.070751744 -0.26436905 0.24031162 -338.61182 0 1640400 -338.61182 -338.61182 -0.047285085 0.049281472 -0.047309423 -0.1438273 -338.61182 0 1640500 -338.61182 -338.61182 -0.089778928 -0.01793845 -0.036734859 -0.21466347 -338.61182 0 1640600 -338.61182 -338.61182 -0.035021579 -0.025581789 0.0090764705 -0.088559418 -338.61182 0 1640700 -338.61182 -338.61182 0.033601989 0.012966585 0.042193711 0.045645671 -338.61182 0 1640800 -338.61182 -338.61182 -0.012602121 -0.023428106 -0.014792088 0.00041383042 -338.61182 0 1640867 -338.61182 -338.61182 0.0098791003 0.0037805946 0.03084575 -0.0049890435 -338.61182 0 Loop time of 36.0955 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.610481473 -338.611818559 -338.611818559 Force two-norm initial, final = 0.565723 4.30046e-05 Force max component initial, final = 0.509784 3.66442e-05 Final line search alpha, max atom move = 1 3.66442e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.598 | 32.598 | 32.598 | 0.0 | 90.31 Neigh | 1.118 | 1.118 | 1.118 | 0.0 | 3.10 Comm | 0.70808 | 0.70808 | 0.70808 | 0.0 | 1.96 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.01 Other | | 1.669 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76630 ave 76630 max 76630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76630 Ave neighs/atom = 660.603 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 : 1640867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640867 -338.53302 -338.53302 98.085201 -352.55172 134.77632 512.031 -338.53302 0 1640900 -338.53476 -338.53476 -12.043281 21.712035 -49.548564 -8.2933138 -338.53476 0 1641000 -338.53489 -338.53489 -3.9197906 -8.408152 -2.921177 -0.43004274 -338.53489 0 1641100 -338.5349 -338.5349 -0.10469745 -0.32105494 0.55866876 -0.55170616 -338.5349 0 1641200 -338.5349 -338.5349 0.10288407 0.31950824 -0.37271587 0.36185985 -338.5349 0 1641300 -338.5349 -338.5349 -0.13739248 -0.28155837 -0.11944861 -0.011170476 -338.5349 0 1641400 -338.5349 -338.5349 -0.088805875 -0.12330737 -0.16522654 0.02211628 -338.5349 0 1641500 -338.5349 -338.5349 -0.01325161 0.0064165621 -0.011745526 -0.034425866 -338.5349 0 1641600 -338.5349 -338.5349 0.00046199207 0.00036030322 0.00047085883 0.00055481417 -338.5349 0 1641700 -338.5349 -338.5349 4.8076855e-07 -1.565634e-06 2.4417825e-06 5.6615717e-07 -338.5349 0 1641750 -338.5349 -338.5349 -3.1284581e-08 -2.9340162e-08 -3.9563748e-08 -2.4949832e-08 -338.5349 0 Loop time of 33.0432 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 = -338.53301957 -338.534897431 -338.534897431 Force two-norm initial, final = 0.776431 1.36657e-10 Force max component initial, final = 0.608373 4.70077e-11 Final line search alpha, max atom move = 1 4.70077e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 90.15 Neigh | 0.96204 | 0.96204 | 0.96204 | 0.0 | 2.91 Comm | 0.8566 | 0.8566 | 0.8566 | 0.0 | 2.59 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.01 Other | | 1.433 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1641750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641750 -338.46329 -338.46329 90.801662 -314.95124 118.3463 469.00993 -338.46329 0 1641800 -338.46475 -338.46475 33.794644 33.900946 14.373651 53.109334 -338.46475 0 1641900 -338.46484 -338.46484 -1.8646499 -3.3347328 -0.507709 -1.7515081 -338.46484 0 1642000 -338.46484 -338.46484 -0.7866339 -0.87673658 0.96796023 -2.4511254 -338.46484 0 1642100 -338.46484 -338.46484 -0.72713464 -0.28314505 -1.1226562 -0.77560266 -338.46484 0 1642200 -338.46484 -338.46484 -0.043226881 0.23470619 -0.030629583 -0.33375725 -338.46484 0 1642300 -338.46484 -338.46484 -0.12517068 -0.20318241 -0.093774466 -0.078555159 -338.46484 0 1642400 -338.46484 -338.46484 -0.033934145 -0.043263531 -0.027121919 -0.031416985 -338.46484 0 1642500 -338.46484 -338.46484 0.0058966371 -0.0032626828 0.0042516583 0.016700936 -338.46484 0 1642584 -338.46484 -338.46484 0.0072099205 0.0081508975 0.026706522 -0.013227658 -338.46484 0 Loop time of 31.0359 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.463291068 -338.464838797 -338.464838797 Force two-norm initial, final = 0.704782 3.86919e-05 Force max component initial, final = 0.557341 3.17363e-05 Final line search alpha, max atom move = 1 3.17363e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.012 | 28.012 | 28.012 | 0.0 | 90.26 Neigh | 0.91834 | 0.91834 | 0.91834 | 0.0 | 2.96 Comm | 0.69829 | 0.69829 | 0.69829 | 0.0 | 2.25 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.01 Other | | 1.405 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1642584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642584 -338.40485 -338.40485 77.50791 -261.0799 96.21989 397.38374 -338.40485 0 1642600 -338.4058 -338.4058 -18.925167 59.446414 -30.01241 -86.209504 -338.4058 0 1642700 -338.40594 -338.40594 -9.5153484 -19.242105 -8.3551886 -0.94875118 -338.40594 0 1642800 -338.40594 -338.40594 -0.64458736 -0.38774058 -0.92393685 -0.62208466 -338.40594 0 1642900 -338.40594 -338.40594 0.37318964 0.34161749 0.52051308 0.25743837 -338.40594 0 1643000 -338.40594 -338.40594 -0.069795224 -0.09804764 -0.21848553 0.1071475 -338.40594 0 1643100 -338.40594 -338.40594 -0.0017449432 -0.0032309099 -0.0054650976 0.0034611778 -338.40594 0 1643200 -338.40594 -338.40594 -0.0005291342 -6.7913439e-05 0.00025553765 -0.0017750268 -338.40594 0 1643300 -338.40594 -338.40594 1.6922805e-07 -2.5872896e-05 3.1127263e-05 -4.7466828e-06 -338.40594 0 1643375 -338.40594 -338.40594 1.039466e-07 5.4171785e-09 3.6259929e-07 -5.617668e-08 -338.40594 0 Loop time of 29.0386 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.404852603 -338.405941751 -338.405941751 Force two-norm initial, final = 0.592415 4.3906e-10 Force max component initial, final = 0.472299 4.30964e-10 Final line search alpha, max atom move = 1 4.30964e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.699 | 26.699 | 26.699 | 0.0 | 91.94 Neigh | 0.48056 | 0.48056 | 0.48056 | 0.0 | 1.65 Comm | 0.61058 | 0.61058 | 0.61058 | 0.0 | 2.10 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 0.01 Other | | 1.246 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643375 -338.36074 -338.36074 57.240167 -197.62364 69.7536 299.59054 -338.36074 0 1643400 -338.36129 -338.36129 -74.195443 -29.995162 -106.93862 -85.652543 -338.36129 0 1643500 -338.36135 -338.36135 -1.1186787 -4.0570733 -4.6549748 5.3560118 -338.36135 0 1643600 -338.36136 -338.36136 -0.57793317 -0.127309 -1.7225648 0.1160743 -338.36136 0 1643700 -338.36136 -338.36136 -0.021896677 -0.4521278 0.035539668 0.3508981 -338.36136 0 1643800 -338.36136 -338.36136 -0.086801931 -0.10419604 -0.13865502 -0.017554737 -338.36136 0 1643900 -338.36136 -338.36136 0.093271374 0.034104981 0.099225815 0.14648332 -338.36136 0 1644000 -338.36136 -338.36136 -0.00010533452 -0.002939231 -0.00072770424 0.0033509317 -338.36136 0 1644100 -338.36136 -338.36136 -0.00051650376 -0.0006858936 -0.0002087353 -0.00065488238 -338.36136 0 1644200 -338.36136 -338.36136 1.54286e-07 1.7667369e-07 1.3749487e-07 1.4868944e-07 -338.36136 0 1644300 -338.36136 -338.36136 5.8000219e-08 2.0187731e-08 1.2714225e-07 2.6670675e-08 -338.36136 0 1644304 -338.36136 -338.36136 4.294218e-08 4.2125957e-08 5.4126853e-08 3.257373e-08 -338.36136 0 Loop time of 34.2409 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.360735162 -338.361356404 -338.361356404 Force two-norm initial, final = 0.446619 9.35667e-11 Force max component initial, final = 0.356114 6.43399e-11 Final line search alpha, max atom move = 1 6.43399e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.551 | 31.551 | 31.551 | 0.0 | 92.15 Neigh | 0.61719 | 0.61719 | 0.61719 | 0.0 | 1.80 Comm | 0.52637 | 0.52637 | 0.52637 | 0.0 | 1.54 Output | 0.020966 | 0.020966 | 0.020966 | 0.0 | 0.06 Modify | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.05 Other | | 1.506 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644304 -338.33297 -338.33297 34.57706 -125.3154 42.441863 186.60472 -338.33297 0 1644400 -338.33321 -338.33321 -4.1616281 -3.9171284 -5.6629472 -2.9048086 -338.33321 0 1644500 -338.33322 -338.33322 -0.54592963 -0.93396801 -1.0917168 0.38789588 -338.33322 0 1644600 -338.33322 -338.33322 0.61895452 0.79852338 0.7092435 0.34909667 -338.33322 0 1644700 -338.33322 -338.33322 -0.061291844 -0.16062552 -0.079130662 0.055880653 -338.33322 0 1644800 -338.33322 -338.33322 -0.048569581 -0.30994306 0.11856245 0.045671863 -338.33322 0 1644900 -338.33322 -338.33322 -0.027821572 -0.08784013 -0.027745616 0.03212103 -338.33322 0 1645000 -338.33322 -338.33322 0.022269353 0.010238813 0.03312202 0.023447226 -338.33322 0 1645100 -338.33322 -338.33322 -0.0013124109 -0.00138876 -0.00152051 -0.0010279626 -338.33322 0 1645200 -338.33322 -338.33322 -6.3037455e-06 -6.2017967e-06 -7.212484e-06 -5.4969559e-06 -338.33322 0 1645300 -338.33322 -338.33322 -1.0152956e-07 9.2571396e-08 -3.4200513e-07 -5.5154952e-08 -338.33322 0 1645326 -338.33322 -338.33322 -3.182861e-09 -4.4180515e-09 -1.0572118e-08 5.4415861e-09 -338.33322 0 Loop time of 37.2642 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.332966638 -338.333215863 -338.333215863 Force two-norm initial, final = 0.279656 2.37309e-11 Force max component initial, final = 0.221832 1.2568e-11 Final line search alpha, max atom move = 1 1.2568e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.647 | 34.647 | 34.647 | 0.0 | 92.98 Neigh | 0.26221 | 0.26221 | 0.26221 | 0.0 | 0.70 Comm | 0.6225 | 0.6225 | 0.6225 | 0.0 | 1.67 Output | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.06 Modify | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.01 Other | | 1.709 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645326 -338.32274 -338.32274 13.425402 -46.902601 16.194039 70.984768 -338.32274 0 1645400 -338.32278 -338.32278 2.7976799 5.4711189 0.04975434 2.8721665 -338.32278 0 1645500 -338.32278 -338.32278 0.56639766 -0.2618178 1.6745015 0.28650926 -338.32278 0 1645600 -338.32278 -338.32278 -0.18510596 -0.90813759 0.24507155 0.10774816 -338.32278 0 1645700 -338.32278 -338.32278 -0.11221412 -0.52147617 -0.016490616 0.20132444 -338.32278 0 1645800 -338.32278 -338.32278 0.0081861489 0.017868661 0.015096237 -0.0084064513 -338.32278 0 1645900 -338.32278 -338.32278 -0.053086104 -0.13197015 -0.040100557 0.012812399 -338.32278 0 1646000 -338.32278 -338.32278 -0.01547317 -0.017603739 -0.0049247003 -0.02389107 -338.32278 0 1646075 -338.32278 -338.32278 0.031766824 0.028121928 0.02559433 0.041584212 -338.32278 0 Loop time of 27.3248 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.322739235 -338.322780441 -338.322780441 Force two-norm initial, final = 0.106296 6.72289e-05 Force max component initial, final = 0.0843899 4.94364e-05 Final line search alpha, max atom move = 1 4.94364e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.417 | 25.417 | 25.417 | 0.0 | 93.02 Neigh | 0.17785 | 0.17785 | 0.17785 | 0.0 | 0.65 Comm | 0.48943 | 0.48943 | 0.48943 | 0.0 | 1.79 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.042873 | 0.042873 | 0.042873 | 0.0 | 0.16 Other | | 1.197 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646075 -338.33045 -338.33045 -12.410152 30.477632 -13.352759 -54.35533 -338.33045 0 1646100 -338.33047 -338.33047 -5.9600548 3.4665635 -5.8785376 -15.46819 -338.33047 0 1646200 -338.33048 -338.33048 0.10117189 0.92748736 0.065714402 -0.68968609 -338.33048 0 1646300 -338.33048 -338.33048 0.22205276 -0.067275248 1.0262147 -0.2927812 -338.33048 0 1646400 -338.33048 -338.33048 -0.049096051 -0.12171619 0.011209743 -0.036781703 -338.33048 0 1646463 -338.33048 -338.33048 -0.039477927 -0.02333875 -0.070226681 -0.024868351 -338.33048 0 Loop time of 14.3013 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 = -338.33045006 -338.330476189 -338.330476189 Force two-norm initial, final = 0.0786274 0.000110798 Force max component initial, final = 0.0646215 8.349e-05 Final line search alpha, max atom move = 1 8.349e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.267 | 13.267 | 13.267 | 0.0 | 92.77 Neigh | 0.17359 | 0.17359 | 0.17359 | 0.0 | 1.21 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 1.03 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.7117 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646463 -338.35579 -338.35579 -31.726631 110.07991 -37.87877 -167.38103 -338.35579 0 1646500 -338.35598 -338.35598 -3.9216086 -9.0080793 -1.2893432 -1.4674032 -338.35598 0 1646600 -338.35599 -338.35599 1.305143 1.6991273 3.6224405 -1.4061389 -338.35599 0 1646700 -338.35599 -338.35599 0.070029159 0.46797588 0.4395215 -0.6974099 -338.35599 0 1646800 -338.35599 -338.35599 -0.10083779 0.011388322 -0.32259852 0.0086968349 -338.35599 0 1646900 -338.35599 -338.35599 -0.010143385 -0.0066219764 -0.020684287 -0.0031238909 -338.35599 0 1646931 -338.35599 -338.35599 0.0066615166 0.0086071499 0.010400649 0.0009767509 -338.35599 0 Loop time of 17.4455 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.35578794 -338.35599242 -338.35599242 Force two-norm initial, final = 0.249368 1.65115e-05 Force max component initial, final = 0.198991 1.23647e-05 Final line search alpha, max atom move = 1 1.23647e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.945 | 15.945 | 15.945 | 0.0 | 91.40 Neigh | 0.42438 | 0.42438 | 0.42438 | 0.0 | 2.43 Comm | 0.18784 | 0.18784 | 0.18784 | 0.0 | 1.08 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.8868 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646931 -338.39764 -338.39764 -52.872709 181.74808 -63.174989 -277.19121 -338.39764 0 1647000 -338.39816 -338.39816 -5.1963632 13.368201 0.49978624 -29.457077 -338.39816 0 1647100 -338.39819 -338.39819 -0.48939675 3.057142 -4.4404409 -0.084891441 -338.39819 0 1647200 -338.39819 -338.39819 0.40107689 1.5860901 0.66242321 -1.0452827 -338.39819 0 1647300 -338.39819 -338.39819 0.029472474 0.080052956 -0.067595255 0.075959722 -338.39819 0 1647400 -338.39819 -338.39819 -0.026968001 -0.15761831 0.090719034 -0.014004722 -338.39819 0 1647500 -338.39819 -338.39819 -0.019077849 0.031471845 6.1549526e-05 -0.088766943 -338.39819 0 1647600 -338.39819 -338.39819 -0.025701161 -0.02469645 0.02019854 -0.072605572 -338.39819 0 1647653 -338.39819 -338.39819 -0.032021009 -0.03003024 0.024278329 -0.090311116 -338.39819 0 Loop time of 27.3537 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 = -338.397642398 -338.398189354 -338.398189354 Force two-norm initial, final = 0.412263 0.000118041 Force max component initial, final = 0.329521 0.000107368 Final line search alpha, max atom move = 1 0.000107368 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.886 | 24.886 | 24.886 | 0.0 | 90.98 Neigh | 0.99655 | 0.99655 | 0.99655 | 0.0 | 3.64 Comm | 0.41455 | 0.41455 | 0.41455 | 0.0 | 1.52 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.01 Other | | 1.054 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1647653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647653 -338.45409 -338.45409 -71.932599 245.27375 -88.882792 -372.18876 -338.45409 0 1647700 -338.45502 -338.45502 0.94314896 -22.838346 -11.021905 36.689698 -338.45502 0 1647800 -338.45508 -338.45508 2.3262843 0.75174468 3.5863809 2.6407271 -338.45508 0 1647900 -338.45508 -338.45508 -0.23201892 0.3417616 0.3217459 -1.3595643 -338.45508 0 1648000 -338.45508 -338.45508 -0.16510533 -0.067373425 -0.34528904 -0.082653531 -338.45508 0 1648100 -338.45508 -338.45508 -0.033436832 -0.039637518 -0.023602852 -0.037070127 -338.45508 0 1648182 -338.45508 -338.45508 -0.020171166 -0.031631656 -0.021923963 -0.0069578789 -338.45508 0 Loop time of 20.189 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.454091726 -338.455082881 -338.455082881 Force two-norm initial, final = 0.555036 5.33507e-05 Force max component initial, final = 0.442414 3.75881e-05 Final line search alpha, max atom move = 1 3.75881e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.99 | 17.99 | 17.99 | 0.0 | 89.11 Neigh | 0.79475 | 0.79475 | 0.79475 | 0.0 | 3.94 Comm | 0.42818 | 0.42818 | 0.42818 | 0.0 | 2.12 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.01 Other | | 0.9742 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1648182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648182 -338.52225 -338.52225 -84.671147 296.95228 -109.68803 -441.2777 -338.52225 0 1648200 -338.52344 -338.52344 -19.305984 7.4409677 -57.416737 -7.942183 -338.52344 0 1648300 -338.52367 -338.52367 4.4140088 -2.1101817 13.804403 1.547805 -338.52367 0 1648400 -338.52368 -338.52368 -0.49031371 1.2305585 -4.1715368 1.4700371 -338.52368 0 1648500 -338.52369 -338.52369 0.69477048 0.85055749 0.012120398 1.2216336 -338.52369 0 1648600 -338.52369 -338.52369 -0.035960836 0.10282548 -0.12471801 -0.085989978 -338.52369 0 1648700 -338.52369 -338.52369 -0.30788167 -0.14001165 -0.36313196 -0.4205014 -338.52369 0 1648800 -338.52369 -338.52369 -0.014863905 0.044524338 -0.088829733 -0.00028631959 -338.52369 0 1648900 -338.52369 -338.52369 -0.0071610704 0.0072474888 -0.029297716 0.0005670155 -338.52369 0 1648923 -338.52369 -338.52369 0.0061579967 0.00018144819 0.0048191873 0.013473354 -338.52369 0 Loop time of 28.1303 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 = -338.522249541 -338.523685329 -338.523685329 Force two-norm initial, final = 0.663186 2.01686e-05 Force max component initial, final = 0.524477 1.60153e-05 Final line search alpha, max atom move = 1 1.60153e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.107 | 25.107 | 25.107 | 0.0 | 89.25 Neigh | 1.0433 | 1.0433 | 1.0433 | 0.0 | 3.71 Comm | 0.57929 | 0.57929 | 0.57929 | 0.0 | 2.06 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 1.398 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1648923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648923 -338.59811 -338.59811 -93.566713 333.29554 -126.42229 -487.57338 -338.59811 0 1649000 -338.59986 -338.59986 13.360199 5.8075328 -0.4520162 34.72508 -338.59986 0 1649100 -338.59989 -338.59989 -0.65619212 -1.0727379 0.4687421 -1.3645806 -338.59989 0 1649200 -338.59989 -338.59989 0.61953208 1.9824006 0.47553181 -0.59933616 -338.59989 0 1649300 -338.59989 -338.59989 -0.11052608 -0.26130576 0.051353726 -0.1216262 -338.59989 0 1649400 -338.59989 -338.59989 0.069074013 -0.018300623 0.1782501 0.047272564 -338.59989 0 1649500 -338.59989 -338.59989 -0.0031660378 -0.0369134 -0.012885689 0.040300976 -338.59989 0 1649600 -338.59989 -338.59989 -0.0012300765 0.0042137159 -0.0022422844 -0.0056616609 -338.59989 0 1649678 -338.59989 -338.59989 -5.7498018e-06 -2.1366765e-05 -5.9497468e-05 6.3614828e-05 -338.59989 0 Loop time of 28.3335 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.598108933 -338.599887524 -338.599887524 Force two-norm initial, final = 0.737214 1.37065e-07 Force max component initial, final = 0.579413 7.56078e-08 Final line search alpha, max atom move = 1 7.56078e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.845 | 25.845 | 25.845 | 0.0 | 91.22 Neigh | 0.64618 | 0.64618 | 0.64618 | 0.0 | 2.28 Comm | 0.50767 | 0.50767 | 0.50767 | 0.0 | 1.79 Output | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.07 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 1.312 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1649678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649678 -338.67647 -338.67647 -96.950204 349.93064 -140.94485 -499.8364 -338.67647 0 1649700 -338.67818 -338.67818 29.524786 66.466348 -34.538758 56.646768 -338.67818 0 1649800 -338.67838 -338.67838 -1.4389622 -2.5518167 -3.6986232 1.9335532 -338.67838 0 1649900 -338.67838 -338.67838 -1.0177621 -0.64417585 -0.57930674 -1.8298038 -338.67838 0 1650000 -338.67838 -338.67838 0.55690079 0.14591463 1.6219752 -0.097187447 -338.67838 0 1650100 -338.67838 -338.67838 0.077651295 0.10324647 0.19244603 -0.062738609 -338.67838 0 1650200 -338.67838 -338.67838 -0.020892058 -0.017230791 0.013478229 -0.058923612 -338.67838 0 1650300 -338.67838 -338.67838 0.0028775213 0.003504429 -0.00072050939 0.0058486443 -338.67838 0 1650400 -338.67838 -338.67838 3.1097363e-06 2.2286446e-06 3.3565084e-06 3.7440559e-06 -338.67838 0 1650500 -338.67838 -338.67838 -6.3290276e-08 3.4924171e-08 -1.8585919e-07 -3.8935805e-08 -338.67838 0 1650542 -338.67838 -338.67838 -1.2487817e-08 -2.18827e-08 1.9027103e-10 -1.5771021e-08 -338.67838 0 Loop time of 32.3435 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.676474446 -338.678384833 -338.678384833 Force two-norm initial, final = 0.763893 3.37248e-11 Force max component initial, final = 0.593896 2.59882e-11 Final line search alpha, max atom move = 1 2.59882e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.711 | 29.711 | 29.711 | 0.0 | 91.86 Neigh | 0.691 | 0.691 | 0.691 | 0.0 | 2.14 Comm | 0.54532 | 0.54532 | 0.54532 | 0.0 | 1.69 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.07 Other | | 1.373 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650542 -338.75102 -338.75102 -90.523421 345.68539 -148.08072 -469.17493 -338.75102 0 1650600 -338.75271 -338.75271 4.3085449 17.06906 -25.365631 21.222206 -338.75271 0 1650700 -338.75275 -338.75275 -0.61910216 -3.432775 -0.16305873 1.7385272 -338.75275 0 1650800 -338.75276 -338.75276 0.37258997 0.010896601 0.44043361 0.66643969 -338.75276 0 1650900 -338.75276 -338.75276 -0.071483463 -0.13127654 -0.089558319 0.0063844685 -338.75276 0 1651000 -338.75276 -338.75276 0.13587011 0.20956919 0.22381551 -0.02577437 -338.75276 0 1651100 -338.75276 -338.75276 -0.056926981 -0.028361602 -0.081556217 -0.060863123 -338.75276 0 1651200 -338.75276 -338.75276 -0.015511897 -0.019228232 -0.012056746 -0.015250714 -338.75276 0 1651213 -338.75276 -338.75276 0.010849712 0.011266704 -0.00076192946 0.022044362 -338.75276 0 Loop time of 25.4365 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.751017556 -338.752755764 -338.752755764 Force two-norm initial, final = 0.732878 3.26352e-05 Force max component initial, final = 0.55738 2.61927e-05 Final line search alpha, max atom move = 1 2.61927e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.003 | 23.003 | 23.003 | 0.0 | 90.43 Neigh | 0.75945 | 0.75945 | 0.75945 | 0.0 | 2.99 Comm | 0.49222 | 0.49222 | 0.49222 | 0.0 | 1.94 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 1.18 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 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 : 1651213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651213 -338.81458 -338.81458 -75.328858 316.12693 -146.30181 -395.8117 -338.81458 0 1651300 -338.81582 -338.81582 8.1662728 7.2593826 -0.1732501 17.412686 -338.81582 0 1651400 -338.81586 -338.81586 0.35324815 -0.41741118 1.6929307 -0.21577505 -338.81586 0 1651500 -338.81586 -338.81586 -0.046119013 0.63209163 -0.78878332 0.018334654 -338.81586 0 1651600 -338.81586 -338.81586 -0.14444793 0.61388303 0.23038733 -1.2776141 -338.81586 0 1651700 -338.81586 -338.81586 -0.3913333 -0.37946616 -0.33545978 -0.45907394 -338.81586 0 1651800 -338.81586 -338.81586 0.25262528 -0.019399862 0.3387015 0.43857419 -338.81586 0 1651900 -338.81586 -338.81586 0.021670401 -0.025118612 0.10242662 -0.012296809 -338.81586 0 1652000 -338.81586 -338.81586 -0.012313676 0.0092355536 -0.030861185 -0.015315397 -338.81586 0 1652100 -338.81586 -338.81586 0.0055909642 0.0057514728 0.0045742745 0.0064471455 -338.81586 0 1652200 -338.81586 -338.81586 -0.0010783709 -0.0029213619 -0.00086749587 0.00055374515 -338.81586 0 1652300 -338.81586 -338.81586 -8.9511324e-06 -1.2367946e-05 -8.2077719e-06 -6.2776796e-06 -338.81586 0 1652400 -338.81586 -338.81586 3.1058461e-08 2.5125896e-07 3.7879119e-07 -5.3687477e-07 -338.81586 0 1652482 -338.81586 -338.81586 -3.3663246e-08 -3.4438239e-08 -2.0146703e-08 -4.6404795e-08 -338.81586 0 Loop time of 47.7386 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.814577404 -338.815858806 -338.815858806 Force two-norm initial, final = 0.641652 7.44798e-11 Force max component initial, final = 0.470159 5.51279e-11 Final line search alpha, max atom move = 1 5.51279e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.781 | 43.781 | 43.781 | 0.0 | 91.71 Neigh | 0.9271 | 0.9271 | 0.9271 | 0.0 | 1.94 Comm | 0.78482 | 0.78482 | 0.78482 | 0.0 | 1.64 Output | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.00 Modify | 0.0033724 | 0.0033724 | 0.0033724 | 0.0 | 0.01 Other | | 2.242 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1652482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652482 -338.85983 -338.85983 -52.129453 261.914 -139.40255 -278.8998 -338.85983 0 1652500 -338.86039 -338.86039 -7.8366365 -7.0284819 -19.596651 3.115223 -338.86039 0 1652600 -338.8605 -338.8605 0.65768179 1.4495816 1.0442504 -0.52078664 -338.8605 0 1652700 -338.8605 -338.8605 0.30138998 0.95592423 0.31841698 -0.37017128 -338.8605 0 1652800 -338.8605 -338.8605 0.082032128 0.071231596 0.0048739645 0.16999082 -338.8605 0 1652900 -338.8605 -338.8605 0.16708414 0.17870134 0.13529361 0.18725748 -338.8605 0 1653000 -338.8605 -338.8605 0.041529849 0.084502332 0.09988514 -0.059797924 -338.8605 0 1653021 -338.8605 -338.8605 -0.07304467 -0.069025196 -0.080024583 -0.07008423 -338.8605 0 Loop time of 20.4419 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 = -338.859825601 -338.86050121 -338.86050121 Force two-norm initial, final = 0.493852 0.000180554 Force max component initial, final = 0.331244 9.50526e-05 Final line search alpha, max atom move = 1 9.50526e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 90.48 Neigh | 0.53325 | 0.53325 | 0.53325 | 0.0 | 2.61 Comm | 0.53987 | 0.53987 | 0.53987 | 0.0 | 2.64 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.01 Other | | 0.8712 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1653021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653021 -338.88037 -338.88037 -25.025482 181.83219 -128.38926 -128.51938 -338.88037 0 1653100 -338.88055 -338.88055 -15.906478 -11.440386 -12.083805 -24.195241 -338.88055 0 1653200 -338.88055 -338.88055 -0.94486118 -0.70348173 -2.5990336 0.46793174 -338.88055 0 1653300 -338.88055 -338.88055 1.4202859 1.5251386 0.96924459 1.7664747 -338.88055 0 1653400 -338.88055 -338.88055 -0.19927875 -0.31737315 -0.15499951 -0.12546359 -338.88055 0 1653500 -338.88055 -338.88055 0.5547705 1.1536787 0.53688545 -0.026252638 -338.88055 0 1653600 -338.88055 -338.88055 -0.014648058 -0.029403865 -0.073453301 0.058912991 -338.88055 0 1653700 -338.88055 -338.88055 -0.0078574714 -0.016195174 -0.00028366822 -0.0070935716 -338.88055 0 1653800 -338.88055 -338.88055 -0.0014379602 -0.0025598735 -0.0014091148 -0.00034489231 -338.88055 0 1653854 -338.88055 -338.88055 -0.00016296065 -0.0037114202 0.0071575431 -0.0039350049 -338.88055 0 Loop time of 31.1789 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.880373703 -338.880550397 -338.880550397 Force two-norm initial, final = 0.30902 1.08402e-05 Force max component initial, final = 0.215942 8.50112e-06 Final line search alpha, max atom move = 1 8.50112e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.486 | 28.486 | 28.486 | 0.0 | 91.36 Neigh | 0.54631 | 0.54631 | 0.54631 | 0.0 | 1.75 Comm | 0.67378 | 0.67378 | 0.67378 | 0.0 | 2.16 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.018493 | 0.018493 | 0.018493 | 0.0 | 0.06 Other | | 1.454 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1653854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653854 -338.87205 -338.87205 10.320404 83.412103 -104.17588 51.72499 -338.87205 0 1653900 -338.8721 -338.8721 2.7257594 2.7098631 6.1504455 -0.6830303 -338.8721 0 1654000 -338.8721 -338.8721 0.75954289 0.47280134 1.1089993 0.69682806 -338.8721 0 1654100 -338.8721 -338.8721 0.57878306 0.27847357 1.1164277 0.34144795 -338.8721 0 1654200 -338.8721 -338.8721 -0.056800375 -0.29811475 0.050670047 0.077043574 -338.8721 0 1654300 -338.8721 -338.8721 -0.026669514 -0.022155603 -0.017911168 -0.039941771 -338.8721 0 1654334 -338.8721 -338.8721 -0.018101448 0.007866415 -0.011762473 -0.050408288 -338.8721 0 Loop time of 17.7116 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 = -338.872050604 -338.872101969 -338.872101969 Force two-norm initial, final = 0.171992 7.09868e-05 Force max component initial, final = 0.123714 5.98611e-05 Final line search alpha, max atom move = 1 5.98611e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.588 | 16.588 | 16.588 | 0.0 | 93.66 Neigh | 0.092783 | 0.092783 | 0.092783 | 0.0 | 0.52 Comm | 0.18851 | 0.18851 | 0.18851 | 0.0 | 1.06 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.8404 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1654334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654334 -338.83396 -338.83396 45.83012 -21.733217 -79.036917 238.26049 -338.83396 0 1654400 -338.8344 -338.8344 -0.64649445 11.619611 -2.7505196 -10.808575 -338.8344 0 1654500 -338.83441 -338.83441 1.4287252 2.0067876 1.4183743 0.86101375 -338.83441 0 1654600 -338.83441 -338.83441 -0.26339449 -0.58867218 -0.8225766 0.62106531 -338.83441 0 1654700 -338.83441 -338.83441 0.027403446 0.22895473 -0.0089511781 -0.13779321 -338.83441 0 1654800 -338.83441 -338.83441 0.17235809 0.34873915 0.078274778 0.090060353 -338.83441 0 1654900 -338.83441 -338.83441 0.0024038244 5.1640497e-05 0.016019444 -0.0088596119 -338.83441 0 1655000 -338.83441 -338.83441 -0.019892256 -0.034817705 -0.0022521273 -0.022606937 -338.83441 0 1655100 -338.83441 -338.83441 -4.9220782e-05 0.0036619674 -0.0037798105 -2.9819246e-05 -338.83441 0 1655200 -338.83441 -338.83441 -1.5279367e-06 -1.6632058e-06 -1.4869352e-06 -1.4336691e-06 -338.83441 0 1655211 -338.83441 -338.83441 -1.4120752e-08 -6.9171384e-08 -4.8288527e-08 7.5097654e-08 -338.83441 0 Loop time of 32.6022 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.833955324 -338.834408966 -338.834408966 Force two-norm initial, final = 0.311602 3.4513e-10 Force max component initial, final = 0.282949 8.91756e-11 Final line search alpha, max atom move = 1 8.91756e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 92.51 Neigh | 0.4004 | 0.4004 | 0.4004 | 0.0 | 1.23 Comm | 0.51331 | 0.51331 | 0.51331 | 0.0 | 1.57 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.01 Other | | 1.526 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655211 -338.76878 -338.76878 81.010431 -124.17284 -49.013081 416.21722 -338.76878 0 1655300 -338.77006 -338.77006 0.60862244 1.0100995 -0.66025583 1.4760236 -338.77006 0 1655400 -338.77008 -338.77008 -0.52305944 -0.93286204 -0.81452314 0.17820688 -338.77008 0 1655500 -338.77008 -338.77008 0.63384495 0.65900915 1.3985883 -0.15606259 -338.77008 0 1655600 -338.77008 -338.77008 0.21088312 0.2755562 0.22640232 0.13069084 -338.77008 0 1655700 -338.77008 -338.77008 0.075271941 0.021068436 0.10969146 0.095055928 -338.77008 0 1655800 -338.77008 -338.77008 0.00054740113 0.0020471769 -0.0018943705 0.0014893971 -338.77008 0 1655900 -338.77008 -338.77008 -0.00055077329 -0.0003052692 -0.00056558931 -0.00078146137 -338.77008 0 1656000 -338.77008 -338.77008 -8.5623588e-09 -8.1893771e-09 7.4299533e-08 -9.1797232e-08 -338.77008 0 1656098 -338.77008 -338.77008 -6.1998148e-09 5.0569584e-09 -6.0295513e-09 -1.7626851e-08 -338.77008 0 Loop time of 33.4889 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.768778344 -338.770080676 -338.770080676 Force two-norm initial, final = 0.539764 2.69832e-11 Force max component initial, final = 0.494317 2.09314e-11 Final line search alpha, max atom move = 1 2.09314e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.487 | 30.487 | 30.487 | 0.0 | 91.04 Neigh | 0.88602 | 0.88602 | 0.88602 | 0.0 | 2.65 Comm | 0.56926 | 0.56926 | 0.56926 | 0.0 | 1.70 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.01 Other | | 1.543 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1656098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656098 -338.68215 -338.68215 109.81196 -209.75031 -23.645379 562.83158 -338.68215 0 1656100 -338.68236 -338.68236 106.81888 174.69067 132.63607 13.129912 -338.68236 0 1656200 -338.68444 -338.68444 -3.9617212 -1.4713426 -9.7799432 -0.63387782 -338.68444 0 1656300 -338.68446 -338.68446 -0.028232489 3.5418318 0.30494563 -3.9314749 -338.68446 0 1656400 -338.68446 -338.68446 -0.5266933 -0.61594536 -0.99600384 0.031869298 -338.68446 0 1656500 -338.68446 -338.68446 -0.0036707831 -0.012175051 -0.0024624285 0.0036251304 -338.68446 0 1656600 -338.68446 -338.68446 0.00022109362 -0.0047835649 -0.00029625374 0.0057430995 -338.68446 0 1656660 -338.68446 -338.68446 -0.0075295774 -0.010002689 -0.0018510409 -0.010735002 -338.68446 0 Loop time of 21.6016 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.68215254 -338.684461495 -338.684461495 Force two-norm initial, final = 0.740955 2.3942e-05 Force max component initial, final = 0.66852 1.27486e-05 Final line search alpha, max atom move = 1 1.27486e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 89.17 Neigh | 0.90982 | 0.90982 | 0.90982 | 0.0 | 4.21 Comm | 0.42341 | 0.42341 | 0.42341 | 0.0 | 1.96 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.01 Other | | 1.004 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1656660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656660 -338.58136 -338.58136 129.02299 -277.42324 -2.5634984 667.05572 -338.58136 0 1656700 -338.58435 -338.58435 9.705504 -1.8312125 17.378574 13.569151 -338.58435 0 1656800 -338.58451 -338.58451 0.42554691 2.8662949 2.9583318 -4.5479859 -338.58451 0 1656900 -338.58451 -338.58451 -0.29812812 -0.021652704 -2.2607932 1.3880616 -338.58451 0 1657000 -338.58451 -338.58451 -0.31628617 0.024932487 -1.1843797 0.21058872 -338.58451 0 1657100 -338.58451 -338.58451 -0.21507742 -0.19535772 -0.1316202 -0.31825434 -338.58451 0 1657200 -338.58451 -338.58451 -0.028265966 0.063329228 -0.019887379 -0.12823975 -338.58451 0 1657300 -338.58451 -338.58451 -0.0035134806 0.015865313 -0.026438613 3.2859018e-05 -338.58451 0 1657400 -338.58451 -338.58451 -3.9519725e-05 -0.00054161609 0.00056414178 -0.00014108487 -338.58451 0 1657500 -338.58451 -338.58451 -4.5029128e-08 2.5044603e-07 -7.1081323e-07 3.2527981e-07 -338.58451 0 1657546 -338.58451 -338.58451 -2.2420078e-08 -1.2119072e-07 1.8137049e-07 -1.2744001e-07 -338.58451 0 Loop time of 33.2982 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.581364142 -338.584510685 -338.584510685 Force two-norm initial, final = 0.889266 3.0178e-10 Force max component initial, final = 0.792443 2.15488e-10 Final line search alpha, max atom move = 1 2.15488e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.497 | 30.497 | 30.497 | 0.0 | 91.59 Neigh | 0.69445 | 0.69445 | 0.69445 | 0.0 | 2.09 Comm | 0.5438 | 0.5438 | 0.5438 | 0.0 | 1.63 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.01 Other | | 1.56 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657546 -338.474 -338.474 139.81415 -318.45566 14.020377 723.87774 -338.474 0 1657600 -338.47747 -338.47747 0.18234894 7.514927 6.8516082 -13.819488 -338.47747 0 1657700 -338.47759 -338.47759 -1.603688 -1.7111249 -5.2507628 2.1508238 -338.47759 0 1657800 -338.4776 -338.4776 0.12527067 1.3410164 -1.8172832 0.85207885 -338.4776 0 1657900 -338.4776 -338.4776 -1.5414974 -2.5835773 -2.2938964 0.25298164 -338.4776 0 1658000 -338.4776 -338.4776 -0.15290795 -0.32018905 -0.16750278 0.028967974 -338.4776 0 1658100 -338.4776 -338.4776 0.046842659 0.064313963 0.066566113 0.0096479008 -338.4776 0 1658200 -338.4776 -338.4776 0.027888852 0.0013176471 0.028089925 0.054258984 -338.4776 0 1658300 -338.4776 -338.4776 -0.0056214565 -0.011942645 -0.012972789 0.0080510646 -338.4776 0 1658400 -338.4776 -338.4776 -0.0016073355 -0.010477689 0.0017955329 0.0038601496 -338.4776 0 1658500 -338.4776 -338.4776 -9.0189242e-05 -0.0006378952 0.00014522448 0.00022210299 -338.4776 0 1658600 -338.4776 -338.4776 -0.00023237206 -0.0025985762 0.0011132216 0.0007882384 -338.4776 0 Loop time of 39.1839 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.473999853 -338.477596676 -338.477596676 Force two-norm initial, final = 0.972609 3.57552e-06 Force max component initial, final = 0.860113 3.08919e-06 Final line search alpha, max atom move = 1 3.08919e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.133 | 36.133 | 36.133 | 0.0 | 92.21 Neigh | 0.43186 | 0.43186 | 0.43186 | 0.0 | 1.10 Comm | 0.61197 | 0.61197 | 0.61197 | 0.0 | 1.56 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.039483 | 0.039483 | 0.039483 | 0.0 | 0.10 Other | | 1.967 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658600 -338.367 -338.367 139.5699 -336.51829 23.790001 731.438 -338.367 0 1658700 -338.37056 -338.37056 2.3725512 3.6020307 -1.4646368 4.9802596 -338.37056 0 1658800 -338.37059 -338.37059 1.1302386 0.72138753 2.2975413 0.37178699 -338.37059 0 1658900 -338.37059 -338.37059 -0.51595217 -0.38162523 -1.5192042 0.35297295 -338.37059 0 1659000 -338.37059 -338.37059 0.40663688 0.41856028 0.44593372 0.35541664 -338.37059 0 1659100 -338.37059 -338.37059 0.0026959032 0.066205033 0.10311913 -0.16123645 -338.37059 0 1659200 -338.37059 -338.37059 -0.027566691 -0.038528105 -0.074972882 0.030800914 -338.37059 0 1659300 -338.37059 -338.37059 0.067281825 0.08892474 0.090098328 0.022822407 -338.37059 0 1659400 -338.37059 -338.37059 0.025885049 0.01354689 0.036239279 0.027868978 -338.37059 0 1659500 -338.37059 -338.37059 0.001760905 0.0018518419 -0.010212008 0.013642881 -338.37059 0 1659587 -338.37059 -338.37059 -0.0011619848 -0.0022237857 0.0035225583 -0.0047847271 -338.37059 0 Loop time of 37.2415 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.367001144 -338.370591207 -338.370591207 Force two-norm initial, final = 0.989781 1.41655e-05 Force max component initial, final = 0.869282 5.6854e-06 Final line search alpha, max atom move = 1 5.6854e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.86 | 33.86 | 33.86 | 0.0 | 90.92 Neigh | 0.91752 | 0.91752 | 0.91752 | 0.0 | 2.46 Comm | 0.65195 | 0.65195 | 0.65195 | 0.0 | 1.75 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.043327 | 0.043327 | 0.043327 | 0.0 | 0.12 Other | | 1.769 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659587 -338.26619 -338.26619 134.91684 -327.86527 30.140426 702.47536 -338.26619 0 1659600 -338.26884 -338.26884 79.871546 32.470875 86.836613 120.30715 -338.26884 0 1659700 -338.26939 -338.26939 -8.926003 0.15110753 -14.082711 -12.846405 -338.26939 0 1659800 -338.26941 -338.26941 1.6019155 0.048877303 2.0081972 2.7486721 -338.26941 0 1659900 -338.26941 -338.26941 -0.26014551 -1.6123577 0.50190585 0.33001538 -338.26941 0 1660000 -338.26941 -338.26941 0.3691258 0.50779029 0.37687954 0.22270757 -338.26941 0 1660100 -338.26941 -338.26941 -0.025764351 0.043214189 -0.042397823 -0.07810942 -338.26941 0 1660200 -338.26941 -338.26941 0.03194516 0.057287213 0.058307878 -0.019759611 -338.26941 0 1660300 -338.26941 -338.26941 -0.00052012096 0.0048110139 0.0065475555 -0.012918932 -338.26941 0 1660400 -338.26941 -338.26941 -0.0025584434 0.0014933643 -0.039934333 0.030765639 -338.26941 0 1660401 -338.26941 -338.26941 0.022778738 0.030337725 0.029316182 0.0086823064 -338.26941 0 Loop time of 30.7752 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.2661931 -338.269406129 -338.269406129 Force two-norm initial, final = 0.952545 6.14148e-05 Force max component initial, final = 0.835046 3.60803e-05 Final line search alpha, max atom move = 1 3.60803e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.827 | 27.827 | 27.827 | 0.0 | 90.42 Neigh | 1.0335 | 1.0335 | 1.0335 | 0.0 | 3.36 Comm | 0.70193 | 0.70193 | 0.70193 | 0.0 | 2.28 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.21 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1660401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660401 -338.17622 -338.17622 119.56806 -302.52196 30.340625 630.88552 -338.17622 0 1660500 -338.17876 -338.17876 -0.23415939 -29.52526 16.463214 12.359568 -338.17876 0 1660600 -338.17878 -338.17878 0.67227825 -0.34869906 0.77105398 1.5944798 -338.17878 0 1660700 -338.17878 -338.17878 -0.47819705 -0.88671596 -0.56388622 0.016011034 -338.17878 0 1660800 -338.17878 -338.17878 -0.011268548 -0.12362798 0.074112136 0.015710196 -338.17878 0 1660900 -338.17878 -338.17878 0.052005199 0.061440809 -0.03425241 0.1288272 -338.17878 0 1660993 -338.17878 -338.17878 -0.025585962 -0.035267274 -0.0099527266 -0.031537886 -338.17878 0 Loop time of 22.5539 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.176215802 -338.178781009 -338.178781009 Force two-norm initial, final = 0.859631 5.85586e-05 Force max component initial, final = 0.750108 4.19508e-05 Final line search alpha, max atom move = 1 4.19508e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.389 | 20.389 | 20.389 | 0.0 | 90.40 Neigh | 0.66534 | 0.66534 | 0.66534 | 0.0 | 2.95 Comm | 0.48466 | 0.48466 | 0.48466 | 0.0 | 2.15 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.042321 | 0.042321 | 0.042321 | 0.0 | 0.19 Other | | 0.9725 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1660993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660993 -338.10053 -338.10053 102.14106 -260.18519 28.147251 538.4611 -338.10053 0 1661000 -338.10178 -338.10178 -72.609175 -206.30261 -39.828167 28.30325 -338.10178 0 1661100 -338.10234 -338.10234 6.9128694 6.2643576 1.7234796 12.750771 -338.10234 0 1661200 -338.10236 -338.10236 1.7849997 2.1467509 -0.48572799 3.6939762 -338.10236 0 1661300 -338.10236 -338.10236 -2.7767152 -1.4727606 -3.3417154 -3.5156697 -338.10236 0 1661400 -338.10236 -338.10236 -0.46226284 -0.91186938 -1.5453271 1.0704079 -338.10236 0 1661500 -338.10236 -338.10236 -0.21241014 0.12329855 -0.4981733 -0.26235567 -338.10236 0 1661600 -338.10236 -338.10236 -0.0069106683 -0.037043695 -0.01417375 0.03048544 -338.10236 0 1661700 -338.10236 -338.10236 -1.9613439e-05 0.012186766 -0.0081495945 -0.0040960115 -338.10236 0 1661800 -338.10236 -338.10236 -7.6887678e-05 -9.3056283e-05 -5.7188524e-05 -8.0418228e-05 -338.10236 0 1661900 -338.10236 -338.10236 -1.0596946e-08 1.2769402e-08 -5.2198524e-08 7.6382857e-09 -338.10236 0 1661945 -338.10236 -338.10236 2.9027085e-08 3.8750191e-08 2.4960015e-08 2.3371048e-08 -338.10236 0 Loop time of 35.7713 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.10053253 -338.102360551 -338.102360551 Force two-norm initial, final = 0.734416 8.92072e-11 Force max component initial, final = 0.640354 4.60995e-11 Final line search alpha, max atom move = 1 4.60995e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.641 | 32.641 | 32.641 | 0.0 | 91.25 Neigh | 0.75284 | 0.75284 | 0.75284 | 0.0 | 2.10 Comm | 0.79131 | 0.79131 | 0.79131 | 0.0 | 2.21 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.06 Other | | 1.563 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661945 -338.04165 -338.04165 78.232771 -206.05709 23.004024 417.75138 -338.04165 0 1662000 -338.0427 -338.0427 -6.2750049 -38.371733 -14.71887 34.265588 -338.0427 0 1662100 -338.04275 -338.04275 0.30631974 -1.3392826 -0.13948594 2.3977277 -338.04275 0 1662200 -338.04275 -338.04275 -0.55555076 -2.0794584 0.38144429 0.031361865 -338.04275 0 1662300 -338.04275 -338.04275 0.0064006461 0.25999784 -0.1358331 -0.1049628 -338.04275 0 1662400 -338.04275 -338.04275 0.016060875 0.02601212 0.023658374 -0.0014878696 -338.04275 0 1662500 -338.04275 -338.04275 0.003301022 -0.016369886 0.0088738022 0.017399149 -338.04275 0 1662600 -338.04275 -338.04275 -0.0025738018 -0.010268231 0.023271031 -0.020724205 -338.04275 0 1662683 -338.04275 -338.04275 -0.00023113705 -4.984189e-05 -0.00080261112 0.00015904187 -338.04275 0 Loop time of 27.7668 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.041645576 -338.042753325 -338.042753325 Force two-norm initial, final = 0.572187 1.14046e-06 Force max component initial, final = 0.496888 9.54722e-07 Final line search alpha, max atom move = 1 9.54722e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.875 | 24.875 | 24.875 | 0.0 | 89.58 Neigh | 0.86851 | 0.86851 | 0.86851 | 0.0 | 3.13 Comm | 0.61028 | 0.61028 | 0.61028 | 0.0 | 2.20 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 1.411 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662683 -338.00123 -338.00123 53.920846 -141.77058 15.89993 287.63319 -338.00123 0 1662700 -338.00169 -338.00169 8.4909039 13.42584 20.284439 -8.2375664 -338.00169 0 1662800 -338.00175 -338.00175 -0.043239826 8.2087136 -7.9322009 -0.40623212 -338.00175 0 1662900 -338.00176 -338.00176 0.014562391 -0.40750255 -0.28800985 0.73919957 -338.00176 0 1663000 -338.00176 -338.00176 -0.020385145 -0.45893462 0.41907161 -0.02129243 -338.00176 0 1663100 -338.00176 -338.00176 0.047780766 -0.085426715 0.029293881 0.19947513 -338.00176 0 1663200 -338.00176 -338.00176 -0.06709673 -0.022525501 -0.13723178 -0.041532906 -338.00176 0 1663300 -338.00176 -338.00176 -0.021175694 -0.09920932 0.033544274 0.0021379644 -338.00176 0 1663400 -338.00176 -338.00176 0.004203382 0.029570984 -0.013949108 -0.0030117301 -338.00176 0 1663500 -338.00176 -338.00176 -0.003543264 -0.00091436344 -0.0032647851 -0.0064506435 -338.00176 0 1663600 -338.00176 -338.00176 -0.0021465381 -0.0014556282 -0.0020254392 -0.0029585471 -338.00176 0 1663700 -338.00176 -338.00176 -0.0038880975 -0.0048549528 -0.0019615275 -0.0048478123 -338.00176 0 1663752 -338.00176 -338.00176 -2.9517946e-05 6.8952341e-05 7.9241403e-06 -0.00016543032 -338.00176 0 Loop time of 39.223 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.001232284 -338.001759008 -338.001759008 Force two-norm initial, final = 0.393976 7.9013e-07 Force max component initial, final = 0.342167 1.96785e-07 Final line search alpha, max atom move = 1 1.96785e-07 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.283 | 36.283 | 36.283 | 0.0 | 92.50 Neigh | 0.4406 | 0.4406 | 0.4406 | 0.0 | 1.12 Comm | 0.66117 | 0.66117 | 0.66117 | 0.0 | 1.69 Output | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.00 Modify | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.05 Other | | 1.818 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663752 -337.98035 -337.98035 26.283152 -75.679063 7.5698513 146.95867 -337.98035 0 1663800 -337.9805 -337.9805 1.4861874 5.2020479 0.17644767 -0.9199333 -337.9805 0 1663900 -337.9805 -337.9805 -0.27546249 -0.14243283 -0.75504787 0.07109324 -337.9805 0 1664000 -337.9805 -337.9805 -0.097262372 0.32459691 0.39352691 -1.0099109 -337.9805 0 1664100 -337.9805 -337.9805 0.061491897 0.11018575 0.14513026 -0.070840319 -337.9805 0 1664198 -337.9805 -337.9805 0.017314218 0.0370012 0.0040598519 0.010881603 -337.9805 0 Loop time of 16.4308 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.980354735 -337.98050187 -337.98050187 Force two-norm initial, final = 0.203379 4.90344e-05 Force max component initial, final = 0.174838 4.40249e-05 Final line search alpha, max atom move = 1 4.40249e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.188 | 15.188 | 15.188 | 0.0 | 92.44 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 1.11 Comm | 0.24344 | 0.24344 | 0.24344 | 0.0 | 1.48 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.13 Other | | 0.7952 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664198 -337.97952 -337.97952 0.79433931 -4.0264216 -0.058851614 6.4682912 -337.97952 0 1664200 -337.97952 -337.97952 34.403585 60.016311 19.641802 23.55264 -337.97952 0 1664300 -337.97953 -337.97953 0.077425293 -1.1306588 -0.57528507 1.9382198 -337.97953 0 1664400 -337.97953 -337.97953 0.73693536 1.71775 0.58603834 -0.092982232 -337.97953 0 1664500 -337.97953 -337.97953 -0.17961224 -0.43701358 -0.1650554 0.063232258 -337.97953 0 1664600 -337.97953 -337.97953 0.062979751 0.1948532 0.12932461 -0.13523855 -337.97953 0 1664700 -337.97953 -337.97953 0.022808044 0.045778942 0.034218343 -0.011573154 -337.97953 0 1664800 -337.97953 -337.97953 -0.021603521 -0.014944805 -0.017825265 -0.032040492 -337.97953 0 1664900 -337.97953 -337.97953 -0.0018363093 -0.00041043412 0.00031756154 -0.0054160553 -337.97953 0 1665000 -337.97953 -337.97953 -0.0026692373 -0.016486258 -0.0045836 0.013062146 -337.97953 0 1665100 -337.97953 -337.97953 -0.0042919559 -0.0022057433 -0.00018083321 -0.010489291 -337.97953 0 1665173 -337.97953 -337.97953 0.0051460284 0.0096884546 0.0086040533 -0.0028544226 -337.97953 0 Loop time of 35.595 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.979521575 -337.979531791 -337.979531791 Force two-norm initial, final = 0.0161976 1.58372e-05 Force max component initial, final = 0.00769574 1.1527e-05 Final line search alpha, max atom move = 1 1.1527e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.314 | 33.314 | 33.314 | 0.0 | 93.59 Neigh | 0.072879 | 0.072879 | 0.072879 | 0.0 | 0.20 Comm | 0.46844 | 0.46844 | 0.46844 | 0.0 | 1.32 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.0025036 | 0.0025036 | 0.0025036 | 0.0 | 0.01 Other | | 1.736 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1665173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665173 -337.99876 -337.99876 -26.789955 63.497934 -8.50024 -135.36756 -337.99876 0 1665200 -337.99887 -337.99887 -0.5808894 -3.2271686 0.094586731 1.3899136 -337.99887 0 1665300 -337.99888 -337.99888 2.0603278 -0.49825882 2.7301314 3.9491108 -337.99888 0 1665400 -337.99888 -337.99888 -1.1972376 -1.88808 -1.9089614 0.2053287 -337.99888 0 1665500 -337.99888 -337.99888 -0.21236795 -0.23359147 -0.56081434 0.15730196 -337.99888 0 1665600 -337.99888 -337.99888 -0.038765489 -0.04890727 -0.018400328 -0.048988869 -337.99888 0 1665674 -337.99888 -337.99888 0.0050839006 -0.0025490487 -0.024783134 0.042583884 -337.99888 0 Loop time of 18.6644 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.998755713 -337.998879982 -337.998879982 Force two-norm initial, final = 0.184115 6.9875e-05 Force max component initial, final = 0.161055 5.06659e-05 Final line search alpha, max atom move = 1 5.06659e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.125 | 17.125 | 17.125 | 0.0 | 91.75 Neigh | 0.3477 | 0.3477 | 0.3477 | 0.0 | 1.86 Comm | 0.2641 | 0.2641 | 0.2641 | 0.0 | 1.41 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.09 Other | | 0.9098 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665674 -338.03757 -338.03757 -51.467868 131.46101 -15.885224 -269.97938 -338.03757 0 1665700 -338.03799 -338.03799 -1.2587712 9.9030235 -9.7594525 -3.9198848 -338.03799 0 1665800 -338.03804 -338.03804 0.48907641 0.39937371 0.4769511 0.59090443 -338.03804 0 1665900 -338.03805 -338.03805 -0.5474901 0.020115258 -0.85614233 -0.80644322 -338.03805 0 1666000 -338.03805 -338.03805 -0.24362121 -0.050904094 -0.13371304 -0.5462465 -338.03805 0 1666100 -338.03805 -338.03805 -0.13293711 -0.37095027 0.22824833 -0.25610938 -338.03805 0 1666200 -338.03805 -338.03805 0.092458879 0.13050645 0.19082148 -0.043951291 -338.03805 0 1666300 -338.03805 -338.03805 -0.0044852176 0.0050858692 0.0042841567 -0.022825679 -338.03805 0 1666400 -338.03805 -338.03805 -0.0018996941 -0.011620664 -0.00035580879 0.0062773906 -338.03805 0 1666407 -338.03805 -338.03805 0.012807108 0.01278286 0.012990773 0.012647692 -338.03805 0 Loop time of 27.1901 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.03757035 -338.03804531 -338.03804531 Force two-norm initial, final = 0.368967 2.64338e-05 Force max component initial, final = 0.321197 1.54545e-05 Final line search alpha, max atom move = 1 1.54545e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.889 | 24.889 | 24.889 | 0.0 | 91.54 Neigh | 0.46829 | 0.46829 | 0.46829 | 0.0 | 1.72 Comm | 0.47146 | 0.47146 | 0.47146 | 0.0 | 1.73 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.01 Other | | 1.359 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666407 -338.09495 -338.09495 -74.175731 193.99323 -21.927295 -394.59313 -338.09495 0 1666500 -338.09597 -338.09597 0.75613432 0.30604451 -0.76564386 2.7280023 -338.09597 0 1666600 -338.09597 -338.09597 0.48770743 -0.98219555 0.19474525 2.2505726 -338.09597 0 1666700 -338.09597 -338.09597 0.75173278 0.26178325 0.43652102 1.5568941 -338.09597 0 1666800 -338.09597 -338.09597 0.052126468 0.31206765 0.16627442 -0.32196266 -338.09597 0 1666900 -338.09597 -338.09597 -0.037844976 0.01957687 0.06118454 -0.19429634 -338.09597 0 1666976 -338.09597 -338.09597 0.0011358625 0.0035291794 6.0881125e-05 -0.00018247291 -338.09597 0 Loop time of 21.3009 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.094952132 -338.095973633 -338.095973633 Force two-norm initial, final = 0.540019 5.90135e-06 Force max component initial, final = 0.469408 4.19717e-06 Final line search alpha, max atom move = 1 4.19717e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.308 | 19.308 | 19.308 | 0.0 | 90.64 Neigh | 0.50698 | 0.50698 | 0.50698 | 0.0 | 2.38 Comm | 0.37274 | 0.37274 | 0.37274 | 0.0 | 1.75 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 1.112 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1666976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666976 -338.16922 -338.16922 -95.656114 245.69196 -26.16214 -506.49816 -338.16922 0 1667000 -338.1707 -338.1707 7.6182463 -4.8811613 25.056843 2.6790576 -338.1707 0 1667100 -338.17092 -338.17092 -1.7679519 0.0063449106 -3.7379639 -1.5722367 -338.17092 0 1667200 -338.17092 -338.17092 -0.38016712 -2.3055444 0.33288161 0.83216146 -338.17092 0 1667300 -338.17092 -338.17092 0.13366407 0.10608974 -0.95788079 1.2527833 -338.17092 0 1667400 -338.17092 -338.17092 -0.19554064 -0.78998792 0.19328677 0.010079215 -338.17092 0 1667500 -338.17092 -338.17092 -0.059126788 -0.30038174 -0.016555702 0.13955708 -338.17092 0 1667600 -338.17092 -338.17092 -0.079074787 -0.095299314 0.079886696 -0.22181174 -338.17092 0 1667700 -338.17092 -338.17092 0.014454808 0.0039954373 0.074151526 -0.03478254 -338.17092 0 1667788 -338.17092 -338.17092 -0.0020757607 0.0031912715 0.0074272963 -0.01684585 -338.17092 0 Loop time of 30.3686 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.169218572 -338.170919844 -338.170919844 Force two-norm initial, final = 0.691269 2.67995e-05 Force max component initial, final = 0.602451 2.00393e-05 Final line search alpha, max atom move = 1 2.00393e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.814 | 27.814 | 27.814 | 0.0 | 91.59 Neigh | 0.72476 | 0.72476 | 0.72476 | 0.0 | 2.39 Comm | 0.36111 | 0.36111 | 0.36111 | 0.0 | 1.19 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.01 Other | | 1.466 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667788 -338.25797 -338.25797 -111.36538 287.24141 -27.611531 -593.72601 -338.25797 0 1667800 -338.25987 -338.25987 -53.322801 -39.985347 -37.721945 -82.26111 -338.25987 0 1667900 -338.26036 -338.26036 -4.5486151 -6.1826923 -0.56433497 -6.898818 -338.26036 0 1668000 -338.26037 -338.26037 -1.1199891 -0.79250769 -1.5411884 -1.0262712 -338.26037 0 1668100 -338.26037 -338.26037 -0.29696411 -0.54413024 0.059296891 -0.40605898 -338.26037 0 1668200 -338.26037 -338.26037 0.27425871 0.39472214 0.068517968 0.35953601 -338.26037 0 1668300 -338.26037 -338.26037 -0.11542838 -0.21287773 -0.33622117 0.20281376 -338.26037 0 1668400 -338.26037 -338.26037 0.014584215 0.13571074 -0.093665607 0.0017075111 -338.26037 0 1668500 -338.26037 -338.26037 -0.0012186688 -0.033603318 0.03412786 -0.004180549 -338.26037 0 1668600 -338.26037 -338.26037 0.011715646 -0.00023907834 0.016829525 0.018556491 -338.26037 0 1668611 -338.26037 -338.26037 -0.0023785677 -0.0027339697 -0.0049476069 0.00054587342 -338.26037 0 Loop time of 30.7523 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.257967119 -338.260371721 -338.260371721 Force two-norm initial, final = 0.810092 1.20029e-05 Force max component initial, final = 0.706084 5.88337e-06 Final line search alpha, max atom move = 1 5.88337e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.026 | 28.026 | 28.026 | 0.0 | 91.13 Neigh | 0.82618 | 0.82618 | 0.82618 | 0.0 | 2.69 Comm | 0.50429 | 0.50429 | 0.50429 | 0.0 | 1.64 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.01 Other | | 1.393 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668611 -338.35777 -338.35777 -125.64528 309.858 -26.594926 -660.19891 -338.35777 0 1668700 -338.36077 -338.36077 12.486031 12.381092 -0.80783749 25.884838 -338.36077 0 1668800 -338.3608 -338.3608 -0.71661566 0.36031126 -1.4535628 -1.0565955 -338.3608 0 1668900 -338.3608 -338.3608 -1.1951516 -1.100801 -0.47146356 -2.0131903 -338.3608 0 1669000 -338.3608 -338.3608 -0.39083923 -0.099747333 -0.97549278 -0.097277565 -338.3608 0 1669100 -338.3608 -338.3608 0.12215335 -0.078020583 0.63107686 -0.18659624 -338.3608 0 1669200 -338.3608 -338.3608 -0.029074011 -0.045778511 -0.051157589 0.0097140654 -338.3608 0 1669300 -338.3608 -338.3608 -0.007043425 0.030915385 0.0065599918 -0.058605652 -338.3608 0 1669400 -338.3608 -338.3608 3.1449968e-05 7.4664964e-05 9.4986048e-05 -7.530111e-05 -338.3608 0 1669500 -338.3608 -338.3608 -3.481738e-08 -1.4266948e-07 9.6674215e-08 -5.8456875e-08 -338.3608 0 1669600 -338.3608 -338.3608 2.8682706e-08 4.228614e-08 2.3887279e-08 1.98747e-08 -338.3608 0 1669700 -338.3608 -338.3608 2.7594453e-09 1.5228274e-09 1.5281887e-09 5.2273198e-09 -338.3608 0 1669723 -338.3608 -338.3608 -3.8058828e-09 -6.5150981e-10 -6.0129923e-09 -4.7531461e-09 -338.3608 0 Loop time of 41.2776 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.357772753 -338.360802555 -338.360802555 Force two-norm initial, final = 0.89587 1.01309e-11 Force max component initial, final = 0.784973 7.1486e-12 Final line search alpha, max atom move = 1 7.1486e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.699 | 37.699 | 37.699 | 0.0 | 91.33 Neigh | 0.93659 | 0.93659 | 0.93659 | 0.0 | 2.27 Comm | 0.78638 | 0.78638 | 0.78638 | 0.0 | 1.91 Output | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.00 Modify | 0.0028822 | 0.0028822 | 0.0028822 | 0.0 | 0.01 Other | | 1.852 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669723 -338.46416 -338.46416 -130.96903 319.34995 -22.036985 -690.22007 -338.46416 0 1669800 -338.46752 -338.46752 1.015025 21.980534 -11.230236 -7.7052228 -338.46752 0 1669900 -338.46757 -338.46757 -1.3031953 -0.7470078 -2.9595573 -0.20302085 -338.46757 0 1670000 -338.46757 -338.46757 0.41822536 0.38101694 0.44438219 0.42927695 -338.46757 0 1670100 -338.46757 -338.46757 -0.088293417 -0.035442482 -0.21882723 -0.010610543 -338.46757 0 1670200 -338.46757 -338.46757 -0.033848299 -0.021393567 -0.00057998574 -0.079571343 -338.46757 0 1670300 -338.46757 -338.46757 -0.0079277203 -0.0011868725 -0.021844397 -0.00075189185 -338.46757 0 1670368 -338.46757 -338.46757 0.00070211266 -0.0081909787 -0.0009431655 0.011240482 -338.46757 0 Loop time of 24.3178 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.464162949 -338.467573264 -338.467573264 Force two-norm initial, final = 0.934584 1.79858e-05 Force max component initial, final = 0.820491 1.33644e-05 Final line search alpha, max atom move = 1 1.33644e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 90.31 Neigh | 0.82337 | 0.82337 | 0.82337 | 0.0 | 3.39 Comm | 0.39106 | 0.39106 | 0.39106 | 0.0 | 1.61 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.07 Other | | 1.123 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 1670368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670368 -338.57141 -338.57141 -131.03056 305.66333 -12.433967 -686.32104 -338.57141 0 1670400 -338.57446 -338.57446 48.064772 76.422251 10.896686 56.875378 -338.57446 0 1670500 -338.57484 -338.57484 17.251174 26.478406 25.482526 -0.20740952 -338.57484 0 1670600 -338.57485 -338.57485 1.5243605 -3.4520725 3.2275917 4.7975622 -338.57485 0 1670700 -338.57486 -338.57486 -0.95770485 -2.1185726 -1.1924012 0.43785927 -338.57486 0 1670800 -338.57486 -338.57486 0.43061691 0.43266886 0.70897913 0.15020275 -338.57486 0 1670900 -338.57486 -338.57486 0.016838065 0.063920447 0.080621019 -0.094027271 -338.57486 0 1671000 -338.57486 -338.57486 -0.00030819487 -0.00093485295 -0.0017269733 0.0017372416 -338.57486 0 1671100 -338.57486 -338.57486 3.4284492e-05 -0.00020640202 -4.5936727e-06 0.00031384917 -338.57486 0 1671200 -338.57486 -338.57486 4.4435984e-07 7.5974965e-07 1.1350806e-07 4.5982183e-07 -338.57486 0 1671220 -338.57486 -338.57486 -4.7197825e-08 -5.184579e-07 -1.10895e-07 4.8775942e-07 -338.57486 0 Loop time of 32.2304 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.571407898 -338.574858878 -338.574858878 Force two-norm initial, final = 0.923606 8.64063e-10 Force max component initial, final = 0.815676 6.15862e-10 Final line search alpha, max atom move = 1 6.15862e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.222 | 29.222 | 29.222 | 0.0 | 90.67 Neigh | 1.0339 | 1.0339 | 1.0339 | 0.0 | 3.21 Comm | 0.5083 | 0.5083 | 0.5083 | 0.0 | 1.58 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.01 Other | | 1.464 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1671220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671220 -338.67278 -338.67278 -122.70952 268.8554 1.8473705 -638.83131 -338.67278 0 1671300 -338.67574 -338.67574 -4.4098501 6.943339 13.885174 -34.058064 -338.67574 0 1671400 -338.67584 -338.67584 10.544453 1.9353865 11.354381 18.343592 -338.67584 0 1671500 -338.67585 -338.67585 -2.7864633 -3.2892579 -2.6840714 -2.3860606 -338.67585 0 1671600 -338.67585 -338.67585 -0.069787938 -0.37480469 0.11961723 0.045823651 -338.67585 0 1671700 -338.67585 -338.67585 -0.075799654 0.11769032 -0.066989002 -0.27810028 -338.67585 0 1671800 -338.67585 -338.67585 0.26417891 0.43735599 0.33708338 0.01809737 -338.67585 0 1671900 -338.67585 -338.67585 -0.036070381 -0.085464502 -0.026345862 0.0035992199 -338.67585 0 1672000 -338.67585 -338.67585 -0.02467166 0.0080687516 0.0081495055 -0.090233236 -338.67585 0 1672100 -338.67585 -338.67585 -0.001374417 -0.0016974505 -0.0034110377 0.00098523729 -338.67585 0 1672120 -338.67585 -338.67585 0.00015658576 -0.0002791794 6.0378672e-05 0.000688558 -338.67585 0 Loop time of 34.14 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.672781827 -338.675847937 -338.675847937 Force two-norm initial, final = 0.852803 1.13724e-06 Force max component initial, final = 0.759073 8.18321e-07 Final line search alpha, max atom move = 1 8.18321e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.084 | 30.084 | 30.084 | 0.0 | 88.12 Neigh | 1.7214 | 1.7214 | 1.7214 | 0.0 | 5.04 Comm | 0.65877 | 0.65877 | 0.65877 | 0.0 | 1.93 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.07 Other | | 1.653 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1672120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672120 -338.76089 -338.76089 -105.1159 210.21311 21.389168 -546.94997 -338.76089 0 1672200 -338.7631 -338.7631 0.16939824 23.586486 -35.164418 12.086127 -338.7631 0 1672300 -338.76319 -338.76319 3.4005747 -4.5368218 11.099229 3.6393173 -338.76319 0 1672400 -338.76319 -338.76319 0.41962659 -0.67765359 -0.71554092 2.6520743 -338.76319 0 1672500 -338.76319 -338.76319 0.1676179 0.044957826 0.29917334 0.15872254 -338.76319 0 1672600 -338.76319 -338.76319 0.11673585 0.17387818 0.34966339 -0.17333401 -338.76319 0 1672700 -338.76319 -338.76319 0.088434602 -0.024455928 0.16035208 0.12940765 -338.76319 0 1672800 -338.76319 -338.76319 0.040886249 0.0098714913 0.074135476 0.03865178 -338.76319 0 1672900 -338.76319 -338.76319 -0.0011792711 -0.0026485817 0.00041032144 -0.0012995532 -338.76319 0 1672977 -338.76319 -338.76319 7.1313951e-06 5.9226533e-05 3.8331315e-05 -7.6163663e-05 -338.76319 0 Loop time of 32.54 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.760887282 -338.763193952 -338.763193952 Force two-norm initial, final = 0.722446 1.89308e-07 Force max component initial, final = 0.649771 9.04981e-08 Final line search alpha, max atom move = 1 9.04981e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.735 | 28.735 | 28.735 | 0.0 | 88.31 Neigh | 1.5382 | 1.5382 | 1.5382 | 0.0 | 4.73 Comm | 0.55985 | 0.55985 | 0.55985 | 0.0 | 1.72 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.06 Modify | 0.038907 | 0.038907 | 0.038907 | 0.0 | 0.12 Other | | 1.648 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672977 -338.82852 -338.82852 -78.449406 130.54048 47.752778 -413.64147 -338.82852 0 1673000 -338.82965 -338.82965 -0.58043829 0.58450646 -41.75923 39.433409 -338.82965 0 1673100 -338.82986 -338.82986 -4.8480896 15.57716 7.0026486 -37.124078 -338.82986 0 1673200 -338.82988 -338.82988 -0.26650021 -2.2124437 0.3242601 1.088683 -338.82988 0 1673300 -338.82988 -338.82988 -0.50601652 -1.7231205 1.2337556 -1.0286847 -338.82988 0 1673400 -338.82988 -338.82988 -0.1161256 -0.10401609 -0.12614238 -0.11821833 -338.82988 0 1673500 -338.82988 -338.82988 -0.0056008141 -0.0011845488 0.00042351598 -0.01604141 -338.82988 0 1673600 -338.82988 -338.82988 -0.00019688717 -0.00036199494 -9.1647496e-05 -0.00013701909 -338.82988 0 1673700 -338.82988 -338.82988 7.1723733e-07 6.1683213e-07 9.8495486e-07 5.4992499e-07 -338.82988 0 1673800 -338.82988 -338.82988 4.0350586e-08 5.4899956e-08 2.1449071e-08 4.4702732e-08 -338.82988 0 1673807 -338.82988 -338.82988 -7.7217835e-09 2.0048983e-08 -3.0794803e-08 -1.2419531e-08 -338.82988 0 Loop time of 31.2304 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.828524996 -338.829876492 -338.829876492 Force two-norm initial, final = 0.538738 4.84347e-11 Force max component initial, final = 0.491321 3.65737e-11 Final line search alpha, max atom move = 1 3.65737e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.077 | 28.077 | 28.077 | 0.0 | 89.90 Neigh | 1.0793 | 1.0793 | 1.0793 | 0.0 | 3.46 Comm | 0.61861 | 0.61861 | 0.61861 | 0.0 | 1.98 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.07 Other | | 1.433 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673807 -338.8698 -338.8698 -48.848469 31.242797 74.212934 -252.00114 -338.8698 0 1673900 -338.8703 -338.8703 -10.62622 -14.252278 -17.677696 0.051314503 -338.8703 0 1674000 -338.87031 -338.87031 0.67722196 0.47235228 1.2295132 0.3298004 -338.87031 0 1674100 -338.87031 -338.87031 0.90307001 0.58868687 1.04807 1.0724532 -338.87031 0 1674200 -338.87031 -338.87031 -0.12504711 -0.4535433 -0.10631876 0.18472072 -338.87031 0 1674300 -338.87031 -338.87031 -0.10985734 -0.0020545095 0.01431151 -0.34182902 -338.87031 0 1674400 -338.87031 -338.87031 -0.14106972 -0.1709854 -0.10184114 -0.15038263 -338.87031 0 1674500 -338.87031 -338.87031 0.016681479 -0.027305935 0.0027643033 0.074586069 -338.87031 0 1674600 -338.87031 -338.87031 0.0078385087 0.0066746157 0.039039947 -0.022199037 -338.87031 0 1674700 -338.87031 -338.87031 -0.0033900365 -0.0028102107 -0.0051449847 -0.0022149142 -338.87031 0 1674800 -338.87031 -338.87031 0.00029598827 -0.0012350907 0.0016131791 0.00050987643 -338.87031 0 1674900 -338.87031 -338.87031 5.9671499e-05 -0.00014266375 6.2409567e-05 0.00025926868 -338.87031 0 1675000 -338.87031 -338.87031 1.1909326e-08 7.9275345e-09 1.2291083e-08 1.5509361e-08 -338.87031 0 1675022 -338.87031 -338.87031 3.3719557e-09 3.1939739e-09 4.8247284e-09 2.0971648e-09 -338.87031 0 Loop time of 44.7679 on 1 procs for 1215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.869799822 -338.870308457 -338.870308457 Force two-norm initial, final = 0.326965 1.48931e-11 Force max component initial, final = 0.29929 5.72945e-12 Final line search alpha, max atom move = 1 5.72945e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.395 | 41.395 | 41.395 | 0.0 | 92.47 Neigh | 0.63764 | 0.63764 | 0.63764 | 0.0 | 1.42 Comm | 0.84555 | 0.84555 | 0.84555 | 0.0 | 1.89 Output | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.00 Modify | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.01 Other | | 1.886 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675022 -338.88149 -338.88149 -14.351713 -74.340852 100.57238 -69.28667 -338.88149 0 1675100 -338.88155 -338.88155 0.55830594 3.1472824 -2.8299657 1.3576012 -338.88155 0 1675200 -338.88155 -338.88155 0.65278402 3.1407863 0.095482501 -1.2779167 -338.88155 0 1675300 -338.88155 -338.88155 -1.0139431 -1.0749332 -0.50067056 -1.4662255 -338.88155 0 1675400 -338.88155 -338.88155 0.066049048 0.15625523 0.01246704 0.029424869 -338.88155 0 1675500 -338.88155 -338.88155 -0.078382638 -0.036128292 -0.17956156 -0.019458066 -338.88155 0 1675600 -338.88155 -338.88155 -0.017294821 -0.026831274 0.0060062115 -0.0310594 -338.88155 0 1675700 -338.88155 -338.88155 -0.0040295015 0.0027389375 0.016975759 -0.031803202 -338.88155 0 1675800 -338.88155 -338.88155 -0.0021278539 -0.004395476 -0.011085076 0.0090969901 -338.88155 0 1675900 -338.88155 -338.88155 7.1458211e-05 -0.0013621522 -0.00023234123 0.0018088681 -338.88155 0 1676000 -338.88155 -338.88155 0.00040895201 -2.4358346e-06 0.00068096059 0.00054833127 -338.88155 0 1676100 -338.88155 -338.88155 -2.0414016e-05 -0.00037575673 -0.00049607924 0.00081059392 -338.88155 0 1676200 -338.88155 -338.88155 -7.4754258e-09 -1.2338901e-08 -4.5482325e-11 -1.0041894e-08 -338.88155 0 1676300 -338.88155 -338.88155 -8.1336357e-09 2.4012083e-08 -4.561224e-08 -2.8007503e-09 -338.88155 0 1676302 -338.88155 -338.88155 4.9909321e-09 3.4689546e-09 6.4161727e-09 5.087669e-09 -338.88155 0 Loop time of 46.5639 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.881487526 -338.881553344 -338.881553344 Force two-norm initial, final = 0.172527 1.42923e-11 Force max component initial, final = 0.119437 7.61878e-12 Final line search alpha, max atom move = 1 7.61878e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.227 | 43.227 | 43.227 | 0.0 | 92.83 Neigh | 0.21328 | 0.21328 | 0.21328 | 0.0 | 0.46 Comm | 0.92692 | 0.92692 | 0.92692 | 0.0 | 1.99 Output | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.00 Modify | 0.0033586 | 0.0033586 | 0.0033586 | 0.0 | 0.01 Other | | 2.192 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1676302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676302 -338.86389 -338.86389 21.213243 -173.83977 124.74108 112.73842 -338.86389 0 1676400 -338.86403 -338.86403 -2.5720319 -6.2877256 2.0955631 -3.5239332 -338.86403 0 1676500 -338.86404 -338.86404 0.36675163 -0.15956606 2.1160099 -0.85618893 -338.86404 0 1676600 -338.86404 -338.86404 0.0871308 0.26227361 -0.58970092 0.58881971 -338.86404 0 1676700 -338.86404 -338.86404 -0.015210834 -0.025405254 0.21582347 -0.23605072 -338.86404 0 1676800 -338.86404 -338.86404 -0.15628251 -0.20010526 -0.15166747 -0.11707479 -338.86404 0 1676900 -338.86404 -338.86404 -0.0036441994 0.02511011 0.005533201 -0.041575909 -338.86404 0 1677000 -338.86404 -338.86404 0.0016097389 0.011573997 0.006230352 -0.012975132 -338.86404 0 1677100 -338.86404 -338.86404 -5.5457002e-06 -3.759203e-05 -2.4515741e-05 4.5470671e-05 -338.86404 0 1677200 -338.86404 -338.86404 -3.0098518e-07 -3.681316e-07 -2.3023452e-07 -3.0458942e-07 -338.86404 0 1677300 -338.86404 -338.86404 1.8979356e-08 2.0747752e-08 5.0109373e-08 -1.3919059e-08 -338.86404 0 1677365 -338.86404 -338.86404 -1.4194326e-09 7.0778011e-10 6.4658587e-10 -5.6126637e-09 -338.86404 0 Loop time of 38.7795 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.863890253 -338.864035557 -338.864035557 Force two-norm initial, final = 0.290527 8.40735e-12 Force max component initial, final = 0.206443 6.66501e-12 Final line search alpha, max atom move = 1 6.66501e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.022 | 36.022 | 36.022 | 0.0 | 92.89 Neigh | 0.18465 | 0.18465 | 0.18465 | 0.0 | 0.48 Comm | 0.69138 | 0.69138 | 0.69138 | 0.0 | 1.78 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.0027311 | 0.0027311 | 0.0027311 | 0.0 | 0.01 Other | | 1.878 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 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 : 1677365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677365 -338.8208 -338.8208 51.782846 -260.52019 141.037 274.83173 -338.8208 0 1677400 -338.82139 -338.82139 -8.3508899 -44.481548 27.299727 -7.8708481 -338.82139 0 1677500 -338.82143 -338.82143 4.1751785 1.0880672 3.8152589 7.6222095 -338.82143 0 1677600 -338.82143 -338.82143 -0.72105532 -1.1832504 0.1846901 -1.1646057 -338.82143 0 1677700 -338.82144 -338.82144 -0.95040023 -0.96974034 -1.9888693 0.10740899 -338.82144 0 1677800 -338.82144 -338.82144 -0.035243756 -0.023240663 -0.37709573 0.29460513 -338.82144 0 1677900 -338.82144 -338.82144 0.029539005 -0.053382943 0.12941375 0.012586204 -338.82144 0 1678000 -338.82144 -338.82144 -0.001461132 0.036012724 -0.040762272 0.00036615214 -338.82144 0 1678100 -338.82144 -338.82144 -5.9237741e-05 -0.0010177991 0.00088404464 -4.395876e-05 -338.82144 0 1678177 -338.82144 -338.82144 2.9496659e-05 4.0005564e-05 4.1355584e-05 7.1288286e-06 -338.82144 0 Loop time of 30.2281 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.820800196 -338.821435197 -338.821435197 Force two-norm initial, final = 0.489892 6.90375e-08 Force max component initial, final = 0.326385 4.91086e-08 Final line search alpha, max atom move = 1 4.91086e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.377 | 27.377 | 27.377 | 0.0 | 90.57 Neigh | 0.70626 | 0.70626 | 0.70626 | 0.0 | 2.34 Comm | 0.71517 | 0.71517 | 0.71517 | 0.0 | 2.37 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.07 Other | | 1.407 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 1678177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678177 -338.75847 -338.75847 78.425158 -319.73744 152.87981 402.1331 -338.75847 0 1678200 -338.75959 -338.75959 4.3112064 8.4395161 8.6143101 -4.1202068 -338.75959 0 1678300 -338.75974 -338.75974 1.2853136 -0.5928744 0.32173437 4.1270807 -338.75974 0 1678400 -338.75974 -338.75974 -0.54207211 -3.4730874 0.11044673 1.7364243 -338.75974 0 1678500 -338.75974 -338.75974 -0.092330872 0.55775619 0.87507844 -1.7098272 -338.75974 0 1678600 -338.75975 -338.75975 0.26402576 0.094991288 0.26408857 0.43299742 -338.75975 0 1678700 -338.75975 -338.75975 -0.15947981 -0.16732138 0.0118577 -0.32297574 -338.75975 0 1678800 -338.75975 -338.75975 -0.020680368 -0.021085705 -0.036553324 -0.0044020757 -338.75975 0 1678900 -338.75975 -338.75975 0.00077004235 0.00075326724 -2.526923e-05 0.001582129 -338.75975 0 1679000 -338.75975 -338.75975 -5.527045e-06 -7.5242302e-06 3.9580709e-06 -1.3014976e-05 -338.75975 0 1679025 -338.75975 -338.75975 3.4231782e-08 -4.318934e-07 4.0501259e-07 1.2957616e-07 -338.75975 0 Loop time of 31.3216 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.758466251 -338.759745045 -338.759745045 Force two-norm initial, final = 0.652268 2.04237e-09 Force max component initial, final = 0.477602 5.1318e-10 Final line search alpha, max atom move = 1 5.1318e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.805 | 28.805 | 28.805 | 0.0 | 91.96 Neigh | 0.56173 | 0.56173 | 0.56173 | 0.0 | 1.79 Comm | 0.59571 | 0.59571 | 0.59571 | 0.0 | 1.90 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0022075 | 0.0022075 | 0.0022075 | 0.0 | 0.01 Other | | 1.357 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679025 -338.68435 -338.68435 92.603272 -358.29024 153.76221 482.33785 -338.68435 0 1679100 -338.68608 -338.68608 -1.4573084 0.48692221 -1.3924623 -3.4663849 -338.68608 0 1679200 -338.68612 -338.68612 0.70679131 0.69933656 2.0090161 -0.58797877 -338.68612 0 1679300 -338.68612 -338.68612 1.5802928 1.6613355 1.6754856 1.4040575 -338.68612 0 1679400 -338.68612 -338.68612 0.084293775 0.61173042 0.17779212 -0.53664121 -338.68612 0 1679500 -338.68612 -338.68612 -0.1079482 -0.086476284 -0.15748197 -0.07988635 -338.68612 0 1679600 -338.68612 -338.68612 0.02432439 0.016501283 0.046914905 0.0095569828 -338.68612 0 1679700 -338.68612 -338.68612 -0.00033242542 -0.00052141759 -0.00029248499 -0.00018337367 -338.68612 0 1679800 -338.68612 -338.68612 -3.5773632e-09 -3.4258397e-08 -7.5326123e-08 9.8852431e-08 -338.68612 0 1679900 -338.68612 -338.68612 -4.6913005e-09 -6.002811e-09 -5.1541777e-09 -2.9169128e-09 -338.68612 0 1679915 -338.68612 -338.68612 1.0669636e-09 2.2846023e-09 2.8616475e-09 -1.9453588e-09 -338.68612 0 Loop time of 32.9489 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.684353484 -338.686115802 -338.686115802 Force two-norm initial, final = 0.756011 7.60761e-12 Force max component initial, final = 0.572934 3.39898e-12 Final line search alpha, max atom move = 1 3.39898e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.097 | 30.097 | 30.097 | 0.0 | 91.34 Neigh | 0.67563 | 0.67563 | 0.67563 | 0.0 | 2.05 Comm | 0.58879 | 0.58879 | 0.58879 | 0.0 | 1.79 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 0.01 Other | | 1.585 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679915 -338.60574 -338.60574 99.726904 -366.81388 147.50871 518.48589 -338.60574 0 1680000 -338.6077 -338.6077 -24.515005 -14.355244 -18.93721 -40.252562 -338.6077 0 1680100 -338.60771 -338.60771 -2.2113142 -2.2090636 -1.5615985 -2.8632806 -338.60771 0 1680200 -338.60771 -338.60771 0.79155644 0.30356696 1.0243928 1.0467096 -338.60771 0 1680300 -338.60771 -338.60771 0.18594437 0.16137173 0.099819365 0.29664202 -338.60771 0 1680400 -338.60771 -338.60771 0.027181314 0.071505844 0.054425937 -0.04438784 -338.60771 0 1680500 -338.60771 -338.60771 -0.0047625426 0.0011580814 -0.0032743377 -0.012171372 -338.60771 0 1680600 -338.60771 -338.60771 0.0023605119 0.010306806 0.0025418383 -0.005767108 -338.60771 0 1680700 -338.60771 -338.60771 5.543301e-06 5.7634505e-06 5.2765865e-06 5.5898661e-06 -338.60771 0 1680800 -338.60771 -338.60771 4.1976289e-08 4.3918272e-08 7.37049e-08 8.3056943e-09 -338.60771 0 1680867 -338.60771 -338.60771 2.9463334e-09 8.1531201e-10 4.4709142e-09 3.5527741e-09 -338.60771 0 Loop time of 34.9715 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.605740632 -338.607712517 -338.607712517 Force two-norm initial, final = 0.79549 9.84538e-12 Force max component initial, final = 0.615955 5.31127e-12 Final line search alpha, max atom move = 1 5.31127e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.246 | 32.246 | 32.246 | 0.0 | 92.21 Neigh | 0.52757 | 0.52757 | 0.52757 | 0.0 | 1.51 Comm | 0.62523 | 0.62523 | 0.62523 | 0.0 | 1.79 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.01 Other | | 1.569 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1680867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680867 -338.67347 -338.67347 -83.848933 14.368305 161.41899 -427.3341 -338.67347 0 1680900 -338.67472 -338.67472 -6.458048 -7.2637552 -8.7618153 -3.3485734 -338.67472 0 1681000 -338.67481 -338.67481 -0.77544152 -0.25340731 1.2034249 -3.2763422 -338.67481 0 1681100 -338.67481 -338.67481 0.53071642 -0.16994376 -1.1174363 2.8795293 -338.67481 0 1681200 -338.67481 -338.67481 1.0543924 1.1687195 2.0002125 -0.0057548326 -338.67481 0 1681300 -338.67481 -338.67481 -0.097632803 -0.1775261 0.0063419709 -0.12171428 -338.67481 0 1681400 -338.67481 -338.67481 -0.10365521 0.022229883 -0.098575111 -0.2346204 -338.67481 0 1681500 -338.67481 -338.67481 -0.03692537 -0.059956645 -0.03736884 -0.013450626 -338.67481 0 1681600 -338.67481 -338.67481 -0.0076961984 -0.01374315 -0.0043056273 -0.0050398178 -338.67481 0 1681700 -338.67481 -338.67481 -0.0062521059 -0.014922898 -0.00038244521 -0.0034509741 -338.67481 0 1681740 -338.67481 -338.67481 -0.0033813886 -0.00039738924 0.0018097117 -0.011556488 -338.67481 0 Loop time of 32.8711 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.673466858 -338.674811656 -338.674811656 Force two-norm initial, final = 0.562774 1.90344e-05 Force max component initial, final = 0.507744 1.37328e-05 Final line search alpha, max atom move = 1 1.37328e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.428 | 29.428 | 29.428 | 0.0 | 89.53 Neigh | 1.2558 | 1.2558 | 1.2558 | 0.0 | 3.82 Comm | 0.70646 | 0.70646 | 0.70646 | 0.0 | 2.15 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.07 Other | | 1.457 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1681740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681740 -338.60157 -338.60157 91.063127 -359.66011 160.8028 472.04669 -338.60157 0 1681800 -338.60317 -338.60317 3.7473914 7.9909188 3.8638403 -0.61258479 -338.60317 0 1681900 -338.60322 -338.60322 -4.3786167 -4.7532384 -1.2468027 -7.1358091 -338.60322 0 1682000 -338.60322 -338.60322 -1.900862 -2.1736479 -1.1690458 -2.3598923 -338.60322 0 1682100 -338.60322 -338.60322 -0.46381995 0.26547849 0.24733811 -1.9042765 -338.60322 0 1682200 -338.60322 -338.60322 0.73049023 0.62224194 0.067498262 1.5017305 -338.60322 0 1682300 -338.60322 -338.60322 0.0020979025 0.18170204 -0.18961826 0.014209934 -338.60322 0 1682400 -338.60322 -338.60322 0.092641625 0.25905008 -0.081084053 0.099958846 -338.60322 0 1682500 -338.60322 -338.60322 -0.081098966 -0.083784689 -0.084155848 -0.07535636 -338.60322 0 1682579 -338.60322 -338.60322 0.0039516837 0.0036260631 0.0036624165 0.0045665715 -338.60322 0 Loop time of 31.4672 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.601574904 -338.603220425 -338.603220425 Force two-norm initial, final = 0.748784 8.65867e-06 Force max component initial, final = 0.560798 5.42448e-06 Final line search alpha, max atom move = 1 5.42448e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.176 | 28.176 | 28.176 | 0.0 | 89.54 Neigh | 1.1472 | 1.1472 | 1.1472 | 0.0 | 3.65 Comm | 0.72679 | 0.72679 | 0.72679 | 0.0 | 2.31 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 0.01 Other | | 1.415 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1682579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682579 -338.536 -338.536 84.414453 -321.19971 138.52363 435.91944 -338.536 0 1682600 -338.53724 -338.53724 -51.9148 2.7897314 -97.965062 -60.569068 -338.53724 0 1682700 -338.53737 -338.53737 1.4348022 1.0303027 -3.8882971 7.1624009 -338.53737 0 1682800 -338.53737 -338.53737 -0.31580798 -0.23168378 0.50535538 -1.2210955 -338.53737 0 1682900 -338.53737 -338.53737 -0.35200419 0.0035327331 -0.0051843347 -1.054361 -338.53737 0 1683000 -338.53737 -338.53737 0.18581086 0.18238404 0.20121189 0.17383665 -338.53737 0 1683100 -338.53737 -338.53737 -0.034382997 -0.057822146 -0.085031183 0.039704337 -338.53737 0 1683200 -338.53737 -338.53737 -0.014489311 -0.016425057 -0.00087013065 -0.026172746 -338.53737 0 1683300 -338.53737 -338.53737 0.00051105751 0.00050436249 -0.00014511921 0.0011739293 -338.53737 0 1683400 -338.53737 -338.53737 -4.9711065e-05 -0.00030773678 0.00022408131 -6.5477736e-05 -338.53737 0 1683451 -338.53737 -338.53737 5.6144674e-07 3.1034832e-06 -4.9066645e-06 3.4875216e-06 -338.53737 0 Loop time of 32.1051 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.536000413 -338.537372464 -338.537372464 Force two-norm initial, final = 0.681137 8.13346e-09 Force max component initial, final = 0.517956 5.82998e-09 Final line search alpha, max atom move = 1 5.82998e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.388 | 29.388 | 29.388 | 0.0 | 91.54 Neigh | 0.59612 | 0.59612 | 0.59612 | 0.0 | 1.86 Comm | 0.66211 | 0.66211 | 0.66211 | 0.0 | 2.06 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0022235 | 0.0022235 | 0.0022235 | 0.0 | 0.01 Other | | 1.456 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683451 -338.48077 -338.48077 71.381915 -266.81058 111.74599 369.21033 -338.48077 0 1683500 -338.48169 -338.48169 -31.601073 -29.089738 -44.43862 -21.274861 -338.48169 0 1683600 -338.48174 -338.48174 0.853509 0.66757192 0.45977996 1.4331751 -338.48174 0 1683700 -338.48174 -338.48174 0.14029706 0.13816976 0.30497535 -0.022253947 -338.48174 0 1683800 -338.48174 -338.48174 -0.046214796 -0.40760272 0.41016946 -0.14121113 -338.48174 0 1683900 -338.48174 -338.48174 -0.011885762 -0.001760129 -0.014284734 -0.019612422 -338.48174 0 1684000 -338.48174 -338.48174 -0.0085189063 -0.015386685 -0.0035620117 -0.0066080219 -338.48174 0 1684020 -338.48174 -338.48174 -0.01340543 -0.0081657758 -0.018625232 -0.013425284 -338.48174 0 Loop time of 21.4485 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.480769529 -338.481742378 -338.481742378 Force two-norm initial, final = 0.571834 3.4194e-05 Force max component initial, final = 0.43875 2.21332e-05 Final line search alpha, max atom move = 1 2.21332e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 90.29 Neigh | 0.83102 | 0.83102 | 0.83102 | 0.0 | 3.87 Comm | 0.26063 | 0.26063 | 0.26063 | 0.0 | 1.22 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.9902 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684020 -338.43912 -338.43912 54.207757 -198.39335 82.246404 278.77021 -338.43912 0 1684100 -338.43967 -338.43967 -2.2223421 -11.675899 16.447428 -11.438555 -338.43967 0 1684200 -338.43967 -338.43967 -0.10477672 -0.43672385 0.76141528 -0.63902158 -338.43967 0 1684300 -338.43967 -338.43967 0.34326924 0.17934928 -0.10533625 0.9557947 -338.43967 0 1684400 -338.43967 -338.43967 0.0033257965 -0.070267679 0.0016503732 0.078594696 -338.43967 0 1684500 -338.43967 -338.43967 0.064463412 0.087250412 0.024046654 0.082093172 -338.43967 0 1684562 -338.43967 -338.43967 0.03176526 0.015795241 0.04899121 0.03050933 -338.43967 0 Loop time of 19.9211 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.439117635 -338.439671681 -338.439671681 Force two-norm initial, final = 0.429257 9.89136e-05 Force max component initial, final = 0.331313 5.82254e-05 Final line search alpha, max atom move = 1 5.82254e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 91.13 Neigh | 0.37893 | 0.37893 | 0.37893 | 0.0 | 1.90 Comm | 0.36542 | 0.36542 | 0.36542 | 0.0 | 1.83 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.01 Other | | 1.022 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684562 -338.41317 -338.41317 33.161351 -123.63925 48.722164 174.40113 -338.41317 0 1684600 -338.41338 -338.41338 19.028388 20.89721 24.771777 11.416177 -338.41338 0 1684700 -338.41339 -338.41339 -2.0206779 -0.5555064 -1.7558177 -3.7507096 -338.41339 0 1684800 -338.41339 -338.41339 0.32875187 -0.18106221 -0.24999128 1.4173091 -338.41339 0 1684900 -338.41339 -338.41339 -0.0013065533 -0.018963455 0.0028125425 0.012231253 -338.41339 0 1685000 -338.41339 -338.41339 -0.044573934 -0.027287311 0.018763095 -0.12519758 -338.41339 0 1685100 -338.41339 -338.41339 -0.019942884 -0.039280895 0.010510007 -0.031057766 -338.41339 0 1685200 -338.41339 -338.41339 -0.0059987867 -0.0069239817 -0.0014491399 -0.0096232383 -338.41339 0 1685237 -338.41339 -338.41339 0.0036435069 0.0018207166 0.006770663 0.0023391411 -338.41339 0 Loop time of 24.8341 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.413169422 -338.413388916 -338.413388916 Force two-norm initial, final = 0.267593 9.49329e-06 Force max component initial, final = 0.20729 8.04754e-06 Final line search alpha, max atom move = 1 8.04754e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.863 | 22.863 | 22.863 | 0.0 | 92.06 Neigh | 0.371 | 0.371 | 0.371 | 0.0 | 1.49 Comm | 0.49559 | 0.49559 | 0.49559 | 0.0 | 2.00 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.01 Other | | 1.103 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1685237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685237 -338.40418 -338.40418 10.566042 -44.171247 16.046616 59.822757 -338.40418 0 1685300 -338.40421 -338.40421 -0.1176454 -0.26138934 -0.78825292 0.69670605 -338.40421 0 1685400 -338.40421 -338.40421 0.75836697 0.56886063 1.4020298 0.30421047 -338.40421 0 1685500 -338.40421 -338.40421 0.071672234 -0.2534213 0.35863511 0.10980289 -338.40421 0 1685600 -338.40421 -338.40421 0.089810161 0.068335136 0.030381371 0.17071398 -338.40421 0 1685700 -338.40421 -338.40421 -0.11638361 -0.11051772 -0.18872898 -0.049904141 -338.40421 0 1685800 -338.40421 -338.40421 -0.037004339 -0.042792504 -0.0060394241 -0.06218109 -338.40421 0 1685900 -338.40421 -338.40421 0.016698886 0.03753791 0.039151721 -0.026592973 -338.40421 0 1686000 -338.40421 -338.40421 -0.033381246 -0.074939235 -0.013780497 -0.011424005 -338.40421 0 1686100 -338.40421 -338.40421 -0.00061007073 -0.0023545096 -0.0029717447 0.003496042 -338.40421 0 1686200 -338.40421 -338.40421 0.0011533672 0.00047030863 -0.00046227431 0.0034520673 -338.40421 0 1686256 -338.40421 -338.40421 0.00012176995 -6.4111735e-05 0.00017004886 0.00025937271 -338.40421 0 Loop time of 37.1067 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.404176435 -338.404208887 -338.404208887 Force two-norm initial, final = 0.0934271 6.46011e-07 Force max component initial, final = 0.0711082 3.08298e-07 Final line search alpha, max atom move = 1 3.08298e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.507 | 34.507 | 34.507 | 0.0 | 92.99 Neigh | 0.22678 | 0.22678 | 0.22678 | 0.0 | 0.61 Comm | 0.66218 | 0.66218 | 0.66218 | 0.0 | 1.78 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.002604 | 0.002604 | 0.002604 | 0.0 | 0.01 Other | | 1.707 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1686256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686256 -338.41254 -338.41254 -11.990481 36.318343 -16.597548 -55.692238 -338.41254 0 1686300 -338.41256 -338.41256 4.3841546 2.5240724 8.5677831 2.0606082 -338.41256 0 1686400 -338.41257 -338.41257 0.13675199 -0.49744395 -0.16222436 1.0699243 -338.41257 0 1686500 -338.41257 -338.41257 0.54709517 0.1045655 0.82325418 0.71346582 -338.41257 0 1686600 -338.41257 -338.41257 -0.038001589 0.16624386 -0.19593269 -0.084315936 -338.41257 0 1686700 -338.41257 -338.41257 -0.052463137 -0.17231046 -0.052934273 0.067855325 -338.41257 0 1686800 -338.41257 -338.41257 -0.0070667102 -0.010103688 -0.0098266321 -0.0012698103 -338.41257 0 1686900 -338.41257 -338.41257 0.00034282558 -0.0012189031 0.00078775656 0.0014596233 -338.41257 0 1687000 -338.41257 -338.41257 -1.3910389e-06 3.3091358e-05 2.7445416e-05 -6.4709891e-05 -338.41257 0 1687036 -338.41257 -338.41257 -7.7358167e-08 -1.1897353e-07 6.8305197e-10 -1.1378403e-07 -338.41257 0 Loop time of 28.4523 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.412536956 -338.412565305 -338.412565305 Force two-norm initial, final = 0.0843447 3.23538e-10 Force max component initial, final = 0.0661996 1.41414e-10 Final line search alpha, max atom move = 1 1.41414e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.582 | 26.582 | 26.582 | 0.0 | 93.43 Neigh | 0.076302 | 0.076302 | 0.076302 | 0.0 | 0.27 Comm | 0.45936 | 0.45936 | 0.45936 | 0.0 | 1.61 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.01 Other | | 1.332 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687036 -338.43784 -338.43784 -32.30252 117.15649 -47.195767 -166.86828 -338.43784 0 1687100 -338.43804 -338.43804 1.9305881 0.81021978 3.9698939 1.0116506 -338.43804 0 1687200 -338.43805 -338.43805 0.28558476 0.15416757 0.43800452 0.2645822 -338.43805 0 1687300 -338.43805 -338.43805 0.13721847 0.066902584 0.2608799 0.083872917 -338.43805 0 1687400 -338.43805 -338.43805 -0.0016263523 0.0026469325 -0.0021485188 -0.0053774705 -338.43805 0 1687500 -338.43805 -338.43805 0.0023733499 -0.0027938895 0.0041854301 0.005728509 -338.43805 0 1687600 -338.43805 -338.43805 0.011572437 0.014156188 0.008034711 0.012526412 -338.43805 0 1687700 -338.43805 -338.43805 0.0021113035 0.0072025726 0.0033226602 -0.0041913223 -338.43805 0 1687800 -338.43805 -338.43805 -0.0033632129 -0.0059527298 -0.0048091515 0.00067224244 -338.43805 0 1687811 -338.43805 -338.43805 -5.4816334e-06 0.00012478018 -0.00010921757 -3.200751e-05 -338.43805 0 Loop time of 28.5957 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.437841334 -338.438046251 -338.438046251 Force two-norm initial, final = 0.25548 4.2065e-07 Force max component initial, final = 0.198347 1.48298e-07 Final line search alpha, max atom move = 1 1.48298e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.351 | 26.351 | 26.351 | 0.0 | 92.15 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 1.03 Comm | 0.66202 | 0.66202 | 0.66202 | 0.0 | 2.32 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.03879 | 0.03879 | 0.03879 | 0.0 | 0.14 Other | | 1.25 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1687811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687811 -338.47887 -338.47887 -51.576638 190.84708 -78.186096 -267.3909 -338.47887 0 1687900 -338.47939 -338.47939 0.42702061 -0.30710055 0.094784705 1.4933777 -338.47939 0 1688000 -338.47939 -338.47939 0.10977449 0.25354571 -0.58146672 0.65724447 -338.47939 0 1688100 -338.47939 -338.47939 0.1502928 0.028803376 -0.2285429 0.65061793 -338.47939 0 1688200 -338.47939 -338.47939 -0.1461191 -0.15292515 -0.16894379 -0.11648836 -338.47939 0 1688300 -338.47939 -338.47939 -0.081023657 -0.10387127 -0.13014268 -0.0090570176 -338.47939 0 1688400 -338.47939 -338.47939 0.0097634503 0.071245825 0.037866577 -0.079822051 -338.47939 0 1688500 -338.47939 -338.47939 0.035864537 0.058863771 0.065478253 -0.016748413 -338.47939 0 1688600 -338.47939 -338.47939 0.014079931 0.0037592408 0.011021886 0.027458666 -338.47939 0 1688700 -338.47939 -338.47939 3.2340763e-05 -9.1800534e-08 4.8680061e-05 4.8434029e-05 -338.47939 0 1688800 -338.47939 -338.47939 -3.1922439e-08 2.4789405e-07 -1.6900768e-07 -1.7465369e-07 -338.47939 0 1688876 -338.47939 -338.47939 -2.622973e-08 -2.3837606e-08 -2.8131745e-08 -2.6719839e-08 -338.47939 0 Loop time of 39.2736 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.478865996 -338.479392417 -338.479392417 Force two-norm initial, final = 0.411963 7.67993e-11 Force max component initial, final = 0.317816 3.34368e-11 Final line search alpha, max atom move = 1 3.34368e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.137 | 36.137 | 36.137 | 0.0 | 92.01 Neigh | 0.43902 | 0.43902 | 0.43902 | 0.0 | 1.12 Comm | 0.77348 | 0.77348 | 0.77348 | 0.0 | 1.97 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.0027523 | 0.0027523 | 0.0027523 | 0.0 | 0.01 Other | | 1.921 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688876 -338.53349 -338.53349 -69.304226 255.02102 -106.74393 -356.18977 -338.53349 0 1688900 -338.5343 -338.5343 -14.473631 12.620805 -37.591573 -18.450126 -338.5343 0 1689000 -338.53441 -338.53441 0.22142028 9.9350576 -0.50287942 -8.7679174 -338.53441 0 1689100 -338.53442 -338.53442 -2.3870393 -0.60016746 -0.019006092 -6.5419444 -338.53442 0 1689200 -338.53442 -338.53442 -0.094856697 -0.45400463 -2.1492586 2.3186931 -338.53442 0 1689300 -338.53442 -338.53442 0.2309038 0.18766268 0.3942299 0.1108188 -338.53442 0 1689400 -338.53442 -338.53442 0.026952056 0.017854406 0.099496341 -0.036494578 -338.53442 0 1689500 -338.53442 -338.53442 0.0073126687 0.027876786 0.0030879555 -0.0090267352 -338.53442 0 1689600 -338.53442 -338.53442 0.00072234479 0.0016992681 -0.00020813385 0.00067590011 -338.53442 0 1689700 -338.53442 -338.53442 -6.708938e-07 -6.3309677e-07 -6.6886746e-07 -7.1071719e-07 -338.53442 0 1689800 -338.53442 -338.53442 5.6071653e-09 9.5637028e-09 5.7866999e-09 1.4710931e-09 -338.53442 0 1689900 -338.53442 -338.53442 -4.3231782e-09 -2.9886765e-09 -2.9420464e-09 -7.0388118e-09 -338.53442 0 1689929 -338.53442 -338.53442 1.7356006e-09 2.6553787e-09 2.9001559e-10 2.2614076e-09 -338.53442 0 Loop time of 39.3239 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.533487175 -338.534417843 -338.534417843 Force two-norm initial, final = 0.549688 6.20064e-12 Force max component initial, final = 0.423325 3.15486e-12 Final line search alpha, max atom move = 1 3.15486e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.927 | 35.927 | 35.927 | 0.0 | 91.36 Neigh | 0.83636 | 0.83636 | 0.83636 | 0.0 | 2.13 Comm | 0.82867 | 0.82867 | 0.82867 | 0.0 | 2.11 Output | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.00 Modify | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.01 Other | | 1.728 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689929 -338.59854 -338.59854 -80.424559 308.28128 -131.74844 -417.80653 -338.59854 0 1690000 -338.59982 -338.59982 -5.7665291 11.870624 -9.3206913 -19.84952 -338.59982 0 1690100 -338.59985 -338.59985 0.40211026 -1.0012595 -0.56878582 2.7763761 -338.59985 0 1690200 -338.59985 -338.59985 -0.72975483 -0.73847524 -1.4844397 0.03365042 -338.59985 0 1690300 -338.59985 -338.59985 -0.069732763 -0.15177899 0.30483455 -0.36225385 -338.59985 0 1690400 -338.59985 -338.59985 -0.088951864 -0.17918862 -0.14565972 0.057992747 -338.59985 0 1690500 -338.59985 -338.59985 0.016193522 -0.024055029 0.029898475 0.042737119 -338.59985 0 1690600 -338.59985 -338.59985 0.0044321432 -0.019379703 0.034124505 -0.0014483727 -338.59985 0 1690700 -338.59985 -338.59985 0.0020002291 0.0021254424 0.0018613606 0.0020138844 -338.59985 0 1690800 -338.59985 -338.59985 1.3069581e-05 -5.0201825e-05 3.1855874e-05 5.7554692e-05 -338.59985 0 1690900 -338.59985 -338.59985 3.1904608e-06 6.6126303e-06 6.819253e-06 -3.8605011e-06 -338.59985 0 1691000 -338.59985 -338.59985 -2.646323e-07 -2.7219558e-07 -3.5130627e-07 -1.7039505e-07 -338.59985 0 1691100 -338.59985 -338.59985 -2.6306227e-09 -2.2334459e-09 9.0138606e-10 -6.5598082e-09 -338.59985 0 1691171 -338.59985 -338.59985 1.5207759e-10 3.125838e-09 -1.1759399e-08 9.0897938e-09 -338.59985 0 Loop time of 46.178 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.598536514 -338.59985136 -338.59985136 Force two-norm initial, final = 0.652824 1.96114e-11 Force max component initial, final = 0.4965 1.39745e-11 Final line search alpha, max atom move = 1 1.39745e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.136 | 42.136 | 42.136 | 0.0 | 91.25 Neigh | 0.87769 | 0.87769 | 0.87769 | 0.0 | 1.90 Comm | 0.87814 | 0.87814 | 0.87814 | 0.0 | 1.90 Output | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.05 Modify | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.01 Other | | 2.262 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1691171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691171 -338.66968 -338.66968 -87.57489 343.37541 -152.29184 -453.80825 -338.66968 0 1691200 -338.67111 -338.67111 -6.1711402 27.30099 -35.686939 -10.127472 -338.67111 0 1691300 -338.67126 -338.67126 1.3699239 7.2754912 -0.011701106 -3.1540185 -338.67126 0 1691400 -338.67127 -338.67127 1.2654089 2.136562 -0.24990503 1.9095697 -338.67127 0 1691500 -338.67127 -338.67127 -0.30314194 -0.37013915 -0.8338112 0.29452452 -338.67127 0 1691600 -338.67127 -338.67127 -0.0081498895 -0.0059249781 -0.014024802 -0.0044998886 -338.67127 0 1691700 -338.67127 -338.67127 -0.0040535452 -0.007663302 0.0028988422 -0.0073961757 -338.67127 0 1691800 -338.67127 -338.67127 -0.0024868091 -0.0010930571 0.0014734297 -0.0078407999 -338.67127 0 1691900 -338.67127 -338.67127 -0.00027582812 -0.00024405002 -0.00043472993 -0.00014870441 -338.67127 0 1692000 -338.67127 -338.67127 -0.00017397883 -0.00019770692 -0.00053838851 0.00021415895 -338.67127 0 1692100 -338.67127 -338.67127 -0.00084048916 -0.00038432494 -0.00063928663 -0.0014978559 -338.67127 0 1692200 -338.67127 -338.67127 2.430213e-06 -5.3867822e-05 7.5091908e-05 -1.3933447e-05 -338.67127 0 1692300 -338.67127 -338.67127 -7.8315992e-08 -9.4845646e-08 -5.8227212e-08 -8.1875119e-08 -338.67127 0 1692400 -338.67127 -338.67127 -2.0199391e-08 -1.3176909e-08 3.8571617e-09 -5.1278427e-08 -338.67127 0 1692466 -338.67127 -338.67127 5.6645461e-09 6.8852411e-10 6.0236817e-09 1.0281432e-08 -338.67127 0 Loop time of 48.1807 on 1 procs for 1295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.669682722 -338.671267034 -338.671267034 Force two-norm initial, final = 0.71743 1.57619e-11 Force max component initial, final = 0.539213 1.22178e-11 Final line search alpha, max atom move = 1 1.22178e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.388 | 44.388 | 44.388 | 0.0 | 92.13 Neigh | 0.88152 | 0.88152 | 0.88152 | 0.0 | 1.83 Comm | 0.76486 | 0.76486 | 0.76486 | 0.0 | 1.59 Output | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.00 Modify | 0.023784 | 0.023784 | 0.023784 | 0.0 | 0.05 Other | | 2.121 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692466 -338.74143 -338.74143 -87.456882 360.07164 -168.7453 -453.69698 -338.74143 0 1692500 -338.74293 -338.74293 5.0695741 1.6418121 9.6936506 3.8732595 -338.74293 0 1692600 -338.74305 -338.74305 -0.27989638 -0.35723077 -1.127151 0.64469265 -338.74305 0 1692700 -338.74306 -338.74306 -0.74345059 -0.33962263 -2.843241 0.95251186 -338.74306 0 1692800 -338.74306 -338.74306 -0.22409397 -0.24385265 -0.54226641 0.11383715 -338.74306 0 1692900 -338.74306 -338.74306 -0.024118529 -0.051554215 -0.011797766 -0.0090036036 -338.74306 0 1692977 -338.74306 -338.74306 0.0050463556 0.0076736165 -0.017541056 0.025006506 -338.74306 0 Loop time of 19.7111 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.741433773 -338.743055423 -338.743055423 Force two-norm initial, final = 0.733914 4.0545e-05 Force max component initial, final = 0.538999 2.97124e-05 Final line search alpha, max atom move = 1 2.97124e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.588 | 17.588 | 17.588 | 0.0 | 89.23 Neigh | 0.90105 | 0.90105 | 0.90105 | 0.0 | 4.57 Comm | 0.28399 | 0.28399 | 0.28399 | 0.0 | 1.44 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.01 Other | | 0.9365 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1692977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692977 -338.80715 -338.80715 -78.285297 352.81553 -178.47538 -409.19604 -338.80715 0 1693000 -338.80832 -338.80832 -19.435385 -23.750826 -24.923675 -9.6316528 -338.80832 0 1693100 -338.80852 -338.80852 -1.5828062 10.15966 0.96673869 -15.874818 -338.80852 0 1693200 -338.80853 -338.80853 -0.18752309 0.018589781 0.39850014 -0.97965918 -338.80853 0 1693300 -338.80853 -338.80853 -0.63283778 -0.67889969 -0.96893078 -0.25068287 -338.80853 0 1693400 -338.80853 -338.80853 0.019693594 -0.021190524 -0.064238421 0.14450973 -338.80853 0 1693500 -338.80853 -338.80853 -0.14551411 -0.24238761 -0.1448414 -0.049313306 -338.80853 0 1693600 -338.80853 -338.80853 0.0046022969 0.038942449 -0.014413781 -0.010721777 -338.80853 0 1693689 -338.80853 -338.80853 -0.00016050098 -0.00014913005 -0.00017359685 -0.00015877605 -338.80853 0 Loop time of 27.1832 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.807153387 -338.808530379 -338.808530379 Force two-norm initial, final = 0.691126 9.6861e-07 Force max component initial, final = 0.486065 2.06226e-07 Final line search alpha, max atom move = 1 2.06226e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.55 | 24.55 | 24.55 | 0.0 | 90.31 Neigh | 0.98437 | 0.98437 | 0.98437 | 0.0 | 3.62 Comm | 0.44309 | 0.44309 | 0.44309 | 0.0 | 1.63 Output | 0.016718 | 0.016718 | 0.016718 | 0.0 | 0.06 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.08 Other | | 1.167 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1693689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693689 -338.85957 -338.85957 -62.333438 319.75377 -181.45604 -325.29805 -338.85957 0 1693700 -338.86026 -338.86026 -18.747746 92.691047 -107.11373 -41.820553 -338.86026 0 1693800 -338.86047 -338.86047 -1.2089118 -3.4747556 -0.46091128 0.30893145 -338.86047 0 1693900 -338.86048 -338.86048 -0.056489174 0.22866692 -1.2666381 0.8685037 -338.86048 0 1694000 -338.86048 -338.86048 0.36802447 -0.27650063 0.72098113 0.65959293 -338.86048 0 1694100 -338.86048 -338.86048 0.21200404 0.84690174 0.26726344 -0.47815305 -338.86048 0 1694200 -338.86048 -338.86048 0.040617464 -0.044000606 -0.017348787 0.18320179 -338.86048 0 1694300 -338.86048 -338.86048 0.010775076 0.058010828 0.049766129 -0.075451731 -338.86048 0 1694400 -338.86048 -338.86048 -0.0017839172 0.025614461 3.5846332e-06 -0.030969797 -338.86048 0 1694500 -338.86048 -338.86048 0.0066939405 0.00073488228 0.0099654398 0.0093814995 -338.86048 0 1694566 -338.86048 -338.86048 1.6865245e-05 6.5962229e-06 2.5937037e-05 1.8062475e-05 -338.86048 0 Loop time of 32.8688 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.859569856 -338.860479412 -338.860479412 Force two-norm initial, final = 0.594351 4.53793e-08 Force max component initial, final = 0.386361 3.08094e-08 Final line search alpha, max atom move = 1 3.08094e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.678 | 29.678 | 29.678 | 0.0 | 90.29 Neigh | 0.84798 | 0.84798 | 0.84798 | 0.0 | 2.58 Comm | 0.58366 | 0.58366 | 0.58366 | 0.0 | 1.78 Output | 0.020952 | 0.020952 | 0.020952 | 0.0 | 0.06 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.07 Other | | 1.716 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694566 -338.89154 -338.89154 -37.28296 261.70454 -176.08219 -197.47123 -338.89154 0 1694600 -338.89188 -338.89188 6.1739488 -0.69142695 7.3044622 11.908811 -338.89188 0 1694700 -338.89192 -338.89192 1.4682757 5.815186 -4.6225176 3.2121586 -338.89192 0 1694800 -338.89192 -338.89192 0.18899334 1.0783061 -3.065895 2.5545689 -338.89192 0 1694900 -338.89192 -338.89192 0.2508415 -0.031557326 0.81364823 -0.029566395 -338.89192 0 1695000 -338.89192 -338.89192 0.075392533 -0.047845156 0.10154686 0.1724759 -338.89192 0 1695100 -338.89192 -338.89192 0.36344919 0.52009058 0.3273362 0.24292078 -338.89192 0 1695200 -338.89192 -338.89192 0.014280176 0.012502429 0.014199841 0.016138258 -338.89192 0 1695300 -338.89192 -338.89192 0.024571048 0.035915437 0.0025020755 0.03529563 -338.89192 0 1695400 -338.89192 -338.89192 -4.9854755e-06 -3.2588701e-05 1.0054116e-05 7.5781587e-06 -338.89192 0 1695436 -338.89192 -338.89192 0.00022008498 0.00019055894 0.00024719813 0.00022249787 -338.89192 0 Loop time of 32.5622 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891535149 -338.891923015 -338.891923015 Force two-norm initial, final = 0.447731 4.58979e-07 Force max component initial, final = 0.310802 2.93618e-07 Final line search alpha, max atom move = 1 2.93618e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.163 | 30.163 | 30.163 | 0.0 | 92.63 Neigh | 0.63265 | 0.63265 | 0.63265 | 0.0 | 1.94 Comm | 0.58567 | 0.58567 | 0.58567 | 0.0 | 1.80 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 0.01 Other | | 1.178 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 59 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 : 1695436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695436 -338.89724 -338.89724 -5.324764 178.70221 -159.35645 -35.320052 -338.89724 0 1695500 -338.8973 -338.8973 3.5663886 5.3776538 7.0247055 -1.7031934 -338.8973 0 1695600 -338.8973 -338.8973 -0.25353014 0.09585255 -0.35411925 -0.50232373 -338.8973 0 1695700 -338.8973 -338.8973 -0.031527955 0.039550804 -0.11291099 -0.021223681 -338.8973 0 1695800 -338.8973 -338.8973 0.00035175565 0.0015324325 -0.0013115651 0.0008343995 -338.8973 0 1695900 -338.8973 -338.8973 0.00024186213 0.00042321859 -0.0013057527 0.0016081205 -338.8973 0 1696000 -338.8973 -338.8973 0.00035039269 -0.0003543012 0.001562269 -0.00015678968 -338.8973 0 1696100 -338.8973 -338.8973 -1.4464413e-05 -2.9125403e-05 -1.0286058e-05 -3.9817775e-06 -338.8973 0 1696200 -338.8973 -338.8973 4.0687126e-07 1.921363e-06 -1.7081894e-06 1.0074401e-06 -338.8973 0 1696300 -338.8973 -338.8973 6.7519183e-09 1.0035856e-08 -1.934181e-08 2.9561709e-08 -338.8973 0 1696385 -338.8973 -338.8973 -1.1506103e-08 -2.5737423e-08 -2.4165784e-08 1.5384897e-08 -338.8973 0 Loop time of 35.0402 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.897241467 -338.89730456 -338.89730456 Force two-norm initial, final = 0.28822 5.07197e-11 Force max component initial, final = 0.212213 3.0558e-11 Final line search alpha, max atom move = 1 3.0558e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.586 | 32.586 | 32.586 | 0.0 | 93.00 Neigh | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.53 Comm | 0.58366 | 0.58366 | 0.58366 | 0.0 | 1.67 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.00 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.01 Other | | 1.682 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1696385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696385 -338.87341 -338.87341 28.842648 78.23863 -138.69997 146.98929 -338.87341 0 1696400 -338.87357 -338.87357 -1.8121245 1.2912694 -4.9509465 -1.7766964 -338.87357 0 1696500 -338.87361 -338.87361 0.1924629 1.145438 1.281304 -1.8493533 -338.87361 0 1696600 -338.87361 -338.87361 -0.93492737 -0.10053441 -2.1691197 -0.53512798 -338.87361 0 1696700 -338.87361 -338.87361 0.36609497 -0.38576652 1.3903236 0.093727842 -338.87361 0 1696800 -338.87361 -338.87361 0.071097151 0.097850606 0.052335602 0.063105244 -338.87361 0 1696900 -338.87361 -338.87361 -0.0077487657 -0.044712766 -0.0011125197 0.022578989 -338.87361 0 1697000 -338.87361 -338.87361 0.00086505888 0.0054810335 -0.033191054 0.030305197 -338.87361 0 1697100 -338.87361 -338.87361 -0.02227071 0.016901962 0.0043722245 -0.088086317 -338.87361 0 1697119 -338.87361 -338.87361 0.01914433 0.032088944 0.048166774 -0.022822729 -338.87361 0 Loop time of 27.3497 on 1 procs for 734 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 = -338.873410556 -338.87361057 -338.87361057 Force two-norm initial, final = 0.263359 7.53324e-05 Force max component initial, final = 0.174552 5.7208e-05 Final line search alpha, max atom move = 1 5.7208e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.975 | 24.975 | 24.975 | 0.0 | 91.32 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 1.11 Comm | 0.57056 | 0.57056 | 0.57056 | 0.0 | 2.09 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.499 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1697119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697119 -338.82028 -338.82028 65.381462 -27.19707 -110.70862 334.05008 -338.82028 0 1697200 -338.82113 -338.82113 9.1864846 8.8761258 11.881172 6.8021559 -338.82113 0 1697300 -338.82114 -338.82114 -2.235078 -2.9110568 -2.9642636 -0.82991372 -338.82114 0 1697400 -338.82115 -338.82115 0.8084632 0.40143048 -0.18736662 2.2113257 -338.82115 0 1697500 -338.82115 -338.82115 0.019621058 0.27653705 -0.14219844 -0.075475429 -338.82115 0 1697600 -338.82115 -338.82115 -0.34539663 -0.53670069 -0.4294699 -0.070019298 -338.82115 0 1697700 -338.82115 -338.82115 -0.2002625 -0.017366784 -0.44051771 -0.142903 -338.82115 0 1697800 -338.82115 -338.82115 0.020035412 -0.035472914 -0.079339807 0.17491896 -338.82115 0 1697900 -338.82115 -338.82115 -0.032842164 -0.040267037 -0.028947137 -0.029312317 -338.82115 0 1698000 -338.82115 -338.82115 -0.017183632 -0.012966233 -0.028607556 -0.0099771057 -338.82115 0 1698100 -338.82115 -338.82115 0.00010738878 -0.00030379216 0.00022273788 0.00040322062 -338.82115 0 1698200 -338.82115 -338.82115 3.1179504e-07 5.9556347e-06 -9.1984772e-06 4.1782276e-06 -338.82115 0 1698274 -338.82115 -338.82115 2.2567823e-08 1.8331085e-08 2.9182672e-08 2.0189711e-08 -338.82115 0 Loop time of 43.8309 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.820283915 -338.821146316 -338.821146316 Force two-norm initial, final = 0.436053 8.78712e-11 Force max component initial, final = 0.396705 3.46619e-11 Final line search alpha, max atom move = 1 3.46619e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.094 | 40.094 | 40.094 | 0.0 | 91.47 Neigh | 1.2697 | 1.2697 | 1.2697 | 0.0 | 2.90 Comm | 0.78783 | 0.78783 | 0.78783 | 0.0 | 1.80 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.023373 | 0.023373 | 0.023373 | 0.0 | 0.05 Other | | 1.655 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1698274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698274 -338.74154 -338.74154 98.147871 -128.85303 -81.280472 504.57712 -338.74154 0 1698300 -338.74323 -338.74323 14.266547 2.9786612 27.694133 12.126847 -338.74323 0 1698400 -338.74341 -338.74341 2.0579266 16.424702 -1.6574126 -8.5935099 -338.74341 0 1698500 -338.74343 -338.74343 -2.5715437 -4.2073242 -0.32839807 -3.1789087 -338.74343 0 1698600 -338.74343 -338.74343 0.17464319 0.33635016 0.1073365 0.080242933 -338.74343 0 1698700 -338.74343 -338.74343 -0.017070395 -0.052412362 -0.0096099503 0.010811128 -338.74343 0 1698800 -338.74343 -338.74343 0.0071196813 0.034030694 0.0019693034 -0.014640953 -338.74343 0 1698900 -338.74343 -338.74343 -0.0049495186 0.00058923676 -0.013404289 -0.0020335038 -338.74343 0 1699000 -338.74343 -338.74343 0.00011857179 0.00010961537 0.00010783675 0.00013826325 -338.74343 0 1699033 -338.74343 -338.74343 -3.2496993e-05 -3.6240525e-05 -2.9051295e-05 -3.2199159e-05 -338.74343 0 Loop time of 29.3031 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.741542438 -338.743429772 -338.743429772 Force two-norm initial, final = 0.65104 7.32411e-08 Force max component initial, final = 0.599272 4.30544e-08 Final line search alpha, max atom move = 1 4.30544e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.021 | 26.021 | 26.021 | 0.0 | 88.80 Neigh | 1.3061 | 1.3061 | 1.3061 | 0.0 | 4.46 Comm | 0.61853 | 0.61853 | 0.61853 | 0.0 | 2.11 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.01 Other | | 1.355 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699033 -338.64348 -338.64348 124.13097 -212.96865 -54.658449 640.02 -338.64348 0 1699100 -338.64634 -338.64634 4.0472108 3.9117091 -6.0858146 14.315738 -338.64634 0 1699200 -338.64642 -338.64642 -0.089792888 0.22514993 -0.10526368 -0.38926491 -338.64642 0 1699300 -338.64642 -338.64642 0.41086345 1.307516 0.50226551 -0.57719115 -338.64642 0 1699400 -338.64642 -338.64642 0.97974369 0.019505612 1.0696968 1.8500287 -338.64642 0 1699500 -338.64642 -338.64642 0.088607663 -0.12589258 -0.062259458 0.45397503 -338.64642 0 1699600 -338.64642 -338.64642 0.066194981 0.10009714 -0.021142749 0.11963055 -338.64642 0 1699700 -338.64642 -338.64642 -0.013672602 -0.030837187 -0.039039837 0.028859217 -338.64642 0 1699800 -338.64642 -338.64642 -0.0022379106 0.008414946 -0.013000412 -0.0021282658 -338.64642 0 1699900 -338.64642 -338.64642 0.0036034046 0.0044007725 0.0022581618 0.0041512795 -338.64642 0 1700000 -338.64642 -338.64642 -3.4089475e-05 -3.5000944e-05 -7.3566032e-05 6.2985503e-06 -338.64642 0 1700100 -338.64642 -338.64642 -3.5470881e-06 -3.8406339e-06 -3.7764968e-06 -3.0241336e-06 -338.64642 0 1700200 -338.64642 -338.64642 -1.5708223e-08 1.4389954e-09 -3.9809239e-08 -8.7544267e-09 -338.64642 0 1700223 -338.64642 -338.64642 1.4297186e-08 2.208554e-08 9.4646518e-09 1.1341366e-08 -338.64642 0 Loop time of 44.2058 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.643475219 -338.646421852 -338.646421852 Force two-norm initial, final = 0.834755 3.42877e-11 Force max component initial, final = 0.760241 2.62448e-11 Final line search alpha, max atom move = 1 2.62448e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.955 | 40.955 | 40.955 | 0.0 | 92.65 Neigh | 0.68012 | 0.68012 | 0.68012 | 0.0 | 1.54 Comm | 0.72958 | 0.72958 | 0.72958 | 0.0 | 1.65 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.00 Modify | 0.023515 | 0.023515 | 0.023515 | 0.0 | 0.05 Other | | 1.817 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1700223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700223 -338.5336 -338.5336 140.91661 -278.52917 -30.051229 731.33022 -338.5336 0 1700300 -338.53724 -338.53724 3.5428367 5.481016 8.5248436 -3.3773497 -338.53724 0 1700400 -338.53733 -338.53733 -0.94126627 -0.47151751 -1.0047013 -1.34758 -338.53733 0 1700500 -338.53733 -338.53733 0.13380576 0.50348157 -0.51594276 0.41387846 -338.53733 0 1700600 -338.53733 -338.53733 -3.5687275e-05 0.063369804 -0.023451923 -0.040024943 -338.53733 0 1700700 -338.53733 -338.53733 0.010669559 0.065738572 0.046421662 -0.080151556 -338.53733 0 1700800 -338.53733 -338.53733 -0.0056366878 -0.020468094 0.080999474 -0.077441443 -338.53733 0 1700900 -338.53733 -338.53733 -0.028966142 0.0031411027 0.0068310476 -0.096870576 -338.53733 0 1701000 -338.53733 -338.53733 8.2372252e-05 -0.00027435282 4.8472853e-05 0.00047299672 -338.53733 0 1701100 -338.53733 -338.53733 1.3599276e-07 -9.5524714e-06 -1.4190392e-05 2.4150841e-05 -338.53733 0 1701170 -338.53733 -338.53733 -3.536313e-08 9.3569532e-07 -5.1604516e-07 -5.2573954e-07 -338.53733 0 Loop time of 35.8148 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.533599335 -338.537327369 -338.537327369 Force two-norm initial, final = 0.964716 1.51769e-09 Force max component initial, final = 0.868864 1.1122e-09 Final line search alpha, max atom move = 1 1.1122e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.743 | 32.743 | 32.743 | 0.0 | 91.42 Neigh | 1.084 | 1.084 | 1.084 | 0.0 | 3.03 Comm | 0.53782 | 0.53782 | 0.53782 | 0.0 | 1.50 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.06 Modify | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.01 Other | | 1.426 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1701170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701170 -338.41941 -338.41941 149.57831 -315.97619 -11.504003 776.21512 -338.41941 0 1701200 -338.42322 -338.42322 -45.659798 0.74705233 -96.321995 -41.404452 -338.42322 0 1701300 -338.42345 -338.42345 8.3273098 13.404755 12.325738 -0.74856334 -338.42345 0 1701400 -338.42347 -338.42347 1.534551 -3.3521668 0.35907292 7.5967469 -338.42347 0 1701500 -338.42348 -338.42348 2.3410643 3.1571882 3.9482273 -0.082222605 -338.42348 0 1701600 -338.42348 -338.42348 -1.2640119 -0.86625741 -1.4965579 -1.4292203 -338.42348 0 1701700 -338.42348 -338.42348 -0.041262382 -0.095427752 -0.0021926765 -0.026166718 -338.42348 0 1701800 -338.42348 -338.42348 0.017786062 -0.028643944 0.0846718 -0.002669671 -338.42348 0 1701807 -338.42348 -338.42348 -0.03221426 0.012363345 -0.025200272 -0.083805852 -338.42348 0 Loop time of 25.9674 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.419408703 -338.423476901 -338.423476901 Force two-norm initial, final = 1.0313 0.000105644 Force max component initial, final = 0.922385 9.95674e-05 Final line search alpha, max atom move = 1 9.95674e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 83.89 Neigh | 2.5296 | 2.5296 | 2.5296 | 0.0 | 9.74 Comm | 0.59489 | 0.59489 | 0.59489 | 0.0 | 2.29 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.01 Other | | 1.057 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 224 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701807 -338.30756 -338.30756 145.94909 -331.9205 -0.59332541 770.36111 -338.30756 0 1701900 -338.31144 -338.31144 -2.3833716 19.660396 -3.056342 -23.754169 -338.31144 0 1702000 -338.31148 -338.31148 1.0260613 -0.033707578 1.0978404 2.0140509 -338.31148 0 1702100 -338.31149 -338.31149 -0.60353241 -1.0746236 0.3722385 -1.1082122 -338.31149 0 1702200 -338.31149 -338.31149 -0.52565057 -0.82490754 -0.51921885 -0.23282532 -338.31149 0 1702300 -338.31149 -338.31149 -0.10436151 -0.078389826 -0.1291214 -0.10557331 -338.31149 0 1702400 -338.31149 -338.31149 -0.013225439 0.082691418 -0.014092446 -0.10827529 -338.31149 0 1702500 -338.31149 -338.31149 0.10791606 0.090219258 0.1700685 0.06346041 -338.31149 0 1702529 -338.31149 -338.31149 0.00054728595 0.0057733398 0.0076341208 -0.011765603 -338.31149 0 Loop time of 27.2921 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.307562012 -338.311485297 -338.311485297 Force two-norm initial, final = 1.03141 1.85246e-05 Force max component initial, final = 0.915642 1.39819e-05 Final line search alpha, max atom move = 1 1.39819e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.682 | 24.682 | 24.682 | 0.0 | 90.44 Neigh | 0.84357 | 0.84357 | 0.84357 | 0.0 | 3.09 Comm | 0.56691 | 0.56691 | 0.56691 | 0.0 | 2.08 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.07 Other | | 1.181 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1702529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702529 -338.20352 -338.20352 138.08787 -322.76545 7.9131408 729.11593 -338.20352 0 1702600 -338.2069 -338.2069 2.3346878 12.743953 -4.6267974 -1.1130922 -338.2069 0 1702700 -338.20694 -338.20694 0.45287021 0.41745721 0.40956864 0.53158478 -338.20694 0 1702800 -338.20694 -338.20694 0.46405222 -0.53444353 -0.094933085 2.0215333 -338.20694 0 1702900 -338.20694 -338.20694 0.092452588 0.0085388075 0.23354785 0.035271106 -338.20694 0 1703000 -338.20694 -338.20694 -0.0025236715 -0.0075266137 0.0032979103 -0.0033423109 -338.20694 0 1703037 -338.20694 -338.20694 -0.017083838 0.013983335 -0.036459806 -0.028775044 -338.20694 0 Loop time of 19.4004 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.203523126 -338.206943641 -338.206943641 Force two-norm initial, final = 0.979683 5.88294e-05 Force max component initial, final = 0.866823 4.33517e-05 Final line search alpha, max atom move = 1 4.33517e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 89.26 Neigh | 0.78797 | 0.78797 | 0.78797 | 0.0 | 4.06 Comm | 0.29836 | 0.29836 | 0.29836 | 0.0 | 1.54 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.9966 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1703037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703037 -338.11158 -338.11158 123.57513 -294.70511 13.692593 651.73792 -338.11158 0 1703100 -338.11419 -338.11419 0.67398386 52.810512 -18.479824 -32.308737 -338.11419 0 1703200 -338.11427 -338.11427 -0.25058797 -3.0774001 -0.081296435 2.4069327 -338.11427 0 1703300 -338.11427 -338.11427 -0.89885479 -1.0710032 -0.59780949 -1.0277517 -338.11427 0 1703400 -338.11427 -338.11427 0.16235492 0.25480965 0.14451845 0.087736642 -338.11427 0 1703500 -338.11427 -338.11427 -0.0095311635 -0.053987503 0.054694691 -0.029300679 -338.11427 0 1703564 -338.11427 -338.11427 -0.034730517 -0.012434266 -0.063401753 -0.028355531 -338.11427 0 Loop time of 20.2843 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.11158257 -338.114268496 -338.114268496 Force two-norm initial, final = 0.878506 9.86959e-05 Force max component initial, final = 0.775006 7.54026e-05 Final line search alpha, max atom move = 1 7.54026e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.116 | 18.116 | 18.116 | 0.0 | 89.31 Neigh | 0.97841 | 0.97841 | 0.97841 | 0.0 | 4.82 Comm | 0.30683 | 0.30683 | 0.30683 | 0.0 | 1.51 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.8813 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1703564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703564 -338.03491 -338.03491 103.10965 -253.26807 14.285647 548.31138 -338.03491 0 1703600 -338.03664 -338.03664 1.5149727 0.90425434 0.85602435 2.7846393 -338.03664 0 1703700 -338.03678 -338.03678 -6.1683237 -5.1346938 -0.60198172 -12.768296 -338.03678 0 1703800 -338.03678 -338.03678 1.0093847 0.68298711 1.6400241 0.70514277 -338.03678 0 1703900 -338.03678 -338.03678 0.12367287 0.37456551 0.067219057 -0.07076595 -338.03678 0 1704000 -338.03678 -338.03678 -0.22565492 -0.23626346 -0.60301954 0.16231823 -338.03678 0 1704100 -338.03678 -338.03678 -0.055260697 -0.1233594 -0.10600465 0.063581966 -338.03678 0 1704200 -338.03678 -338.03678 -7.2188801e-05 -0.0093597528 0.0013693034 0.007773883 -338.03678 0 1704300 -338.03678 -338.03678 0.001371863 0.0013463359 0.0015122002 0.001257053 -338.03678 0 1704400 -338.03678 -338.03678 1.3175574e-05 -0.00034388542 -2.8723609e-05 0.00041213575 -338.03678 0 1704500 -338.03678 -338.03678 -0.00020775005 -0.00020656099 -0.00021545733 -0.00020123183 -338.03678 0 1704600 -338.03678 -338.03678 -3.3166885e-06 8.2207226e-05 -2.0697482e-05 -7.1459809e-05 -338.03678 0 1704700 -338.03678 -338.03678 -3.3823152e-08 -3.9437089e-08 -2.2791523e-08 -3.9240843e-08 -338.03678 0 1704743 -338.03678 -338.03678 2.9346422e-09 1.4028718e-08 -3.3436787e-09 -1.8811124e-09 -338.03678 0 Loop time of 43.7469 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.034906086 -338.036781934 -338.036781934 Force two-norm initial, final = 0.74155 3.03058e-11 Force max component initial, final = 0.652153 1.66915e-11 Final line search alpha, max atom move = 1 1.66915e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.485 | 40.485 | 40.485 | 0.0 | 92.54 Neigh | 0.65116 | 0.65116 | 0.65116 | 0.0 | 1.49 Comm | 0.76236 | 0.76236 | 0.76236 | 0.0 | 1.74 Output | 0.021128 | 0.021128 | 0.021128 | 0.0 | 0.05 Modify | 0.0031633 | 0.0031633 | 0.0031633 | 0.0 | 0.01 Other | | 1.824 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1704743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704743 -337.97574 -337.97574 78.744222 -198.75715 11.62902 423.3608 -337.97574 0 1704800 -337.9768 -337.9768 6.2716455 -1.6608863 3.2018829 17.27394 -337.9768 0 1704900 -337.97686 -337.97686 -0.95226007 -1.1640062 -0.10930802 -1.583466 -337.97686 0 1705000 -337.97686 -337.97686 -0.28546361 -0.20116239 -0.37517559 -0.28005286 -337.97686 0 1705100 -337.97686 -337.97686 -0.027347929 0.0073084136 -0.047739305 -0.041612895 -337.97686 0 1705200 -337.97686 -337.97686 -0.0034195156 -0.018691835 -0.0025398507 0.010973139 -337.97686 0 1705284 -337.97686 -337.97686 -0.004937988 -0.0011725876 -0.021534049 0.0078926724 -337.97686 0 Loop time of 20.7665 on 1 procs for 541 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 = -337.975737295 -337.976858592 -337.976858592 Force two-norm initial, final = 0.574241 3.50959e-05 Force max component initial, final = 0.503628 2.56186e-05 Final line search alpha, max atom move = 1 2.56186e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 88.88 Neigh | 0.8709 | 0.8709 | 0.8709 | 0.0 | 4.19 Comm | 0.29463 | 0.29463 | 0.29463 | 0.0 | 1.42 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 1.141 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705284 -337.9356 -337.9356 52.938517 -135.24822 7.6588659 286.4049 -337.9356 0 1705300 -337.93602 -337.93602 -16.381902 -34.005586 -6.7946742 -8.3454472 -337.93602 0 1705400 -337.93611 -337.93611 -4.274908 2.6821577 -2.0889912 -13.41789 -337.93611 0 1705500 -337.93612 -337.93612 0.4985484 1.7520565 -0.60831998 0.35190863 -337.93612 0 1705600 -337.93612 -337.93612 -0.27256958 -0.34035479 0.014255491 -0.49160944 -337.93612 0 1705700 -337.93612 -337.93612 0.086510837 0.11089509 0.18392869 -0.035291267 -337.93612 0 1705800 -337.93612 -337.93612 0.058097558 -0.069918872 -0.017920228 0.26213177 -337.93612 0 1705900 -337.93612 -337.93612 0.012730312 0.014086666 0.01487562 0.009228651 -337.93612 0 1706000 -337.93612 -337.93612 6.1865184e-05 -0.0017455395 0.0013760067 0.00055512838 -337.93612 0 1706007 -337.93612 -337.93612 -0.0025310013 -0.0171134 -0.001339966 0.010860363 -337.93612 0 Loop time of 28.0351 on 1 procs for 723 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 = -337.93559845 -337.936117726 -337.936117726 Force two-norm initial, final = 0.389056 2.4285e-05 Force max component initial, final = 0.340757 2.03648e-05 Final line search alpha, max atom move = 1 2.03648e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.423 | 25.423 | 25.423 | 0.0 | 90.68 Neigh | 0.78548 | 0.78548 | 0.78548 | 0.0 | 2.80 Comm | 0.48345 | 0.48345 | 0.48345 | 0.0 | 1.72 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 1.34 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706007 -337.91542 -337.91542 25.648434 -70.535523 4.2030063 143.27782 -337.91542 0 1706100 -337.91556 -337.91556 -1.2816739 -2.5209815 -1.0448775 -0.27916265 -337.91556 0 1706200 -337.91556 -337.91556 0.13646062 -0.33523587 0.054619312 0.68999841 -337.91556 0 1706300 -337.91556 -337.91556 0.50971491 0.4418894 0.81263551 0.27461982 -337.91556 0 1706400 -337.91556 -337.91556 0.027783061 -0.05744644 0.12401505 0.016780578 -337.91556 0 1706500 -337.91556 -337.91556 -0.039835327 -0.16162048 0.064178316 -0.022063814 -337.91556 0 1706600 -337.91556 -337.91556 -0.01168398 -0.0057827962 0.0016007717 -0.030869917 -337.91556 0 1706700 -337.91556 -337.91556 -0.00081323169 -0.0019543461 -0.0013618325 0.00087648354 -337.91556 0 1706791 -337.91556 -337.91556 1.1448566e-06 -2.3417954e-06 4.4596676e-06 1.3166975e-06 -337.91556 0 Loop time of 28.758 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.915424693 -337.915563333 -337.915563333 Force two-norm initial, final = 0.196481 2.06404e-08 Force max component initial, final = 0.170484 5.30663e-09 Final line search alpha, max atom move = 1 5.30663e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.573 | 26.573 | 26.573 | 0.0 | 92.40 Neigh | 0.23796 | 0.23796 | 0.23796 | 0.0 | 0.83 Comm | 0.51396 | 0.51396 | 0.51396 | 0.0 | 1.79 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.13 Other | | 1.394 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1706791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706791 -337.91566 -337.91566 -0.44778228 -0.33412578 -0.13640771 -0.87281336 -337.91566 0 1706800 -337.91567 -337.91567 -2.0927596 4.6198466 -15.956414 5.0582887 -337.91567 0 1706900 -337.91567 -337.91567 -0.44821811 0.4573982 -0.60131034 -1.2007422 -337.91567 0 1707000 -337.91567 -337.91567 0.21921054 0.34252799 -0.10072333 0.41582696 -337.91567 0 1707100 -337.91567 -337.91567 0.025226515 0.078716183 -0.080400776 0.077364139 -337.91567 0 1707200 -337.91567 -337.91567 0.043404871 0.078504484 0.02234447 0.029365659 -337.91567 0 1707300 -337.91567 -337.91567 -0.012449978 -0.0064994996 -0.018105433 -0.012745003 -337.91567 0 1707400 -337.91567 -337.91567 -0.0004130287 0.0015001859 -0.00093955635 -0.0017997156 -337.91567 0 1707500 -337.91567 -337.91567 -2.0735387e-06 -0.00043447127 0.00060490049 -0.00017664983 -337.91567 0 1707600 -337.91567 -337.91567 2.4615559e-10 -1.4393127e-07 -1.1362723e-07 2.5829696e-07 -337.91567 0 1707700 -337.91567 -337.91567 -2.2416392e-08 -1.4080046e-08 -5.3645622e-08 4.7649132e-10 -337.91567 0 1707704 -337.91567 -337.91567 -2.3570812e-08 -6.322096e-08 -1.3840067e-08 6.34859e-09 -337.91567 0 Loop time of 33.3033 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.915663918 -337.915674199 -337.915674199 Force two-norm initial, final = 0.0135498 7.77597e-11 Force max component initial, final = 0.00487405 7.52292e-11 Final line search alpha, max atom move = 1 7.52292e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.063 | 31.063 | 31.063 | 0.0 | 93.27 Neigh | 0.052366 | 0.052366 | 0.052366 | 0.0 | 0.16 Comm | 0.59618 | 0.59618 | 0.59618 | 0.0 | 1.79 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 0.01 Other | | 1.589 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707704 -337.93631 -337.93631 -28.359756 65.642485 -4.9109475 -145.8108 -337.93631 0 1707800 -337.93645 -337.93645 -2.093795 1.1583796 -0.40851825 -7.0312463 -337.93645 0 1707900 -337.93646 -337.93646 0.53203987 0.41564402 0.31365425 0.86682134 -337.93646 0 1708000 -337.93646 -337.93646 -0.26384984 -0.95351262 -0.78503622 0.94699931 -337.93646 0 1708100 -337.93646 -337.93646 0.0066567595 -0.034321529 -0.0021104087 0.056402216 -337.93646 0 1708200 -337.93646 -337.93646 0.0015773476 0.012367293 0.030831867 -0.038467117 -337.93646 0 1708300 -337.93646 -337.93646 0.0194818 0.024723936 0.015683512 0.018037951 -337.93646 0 1708400 -337.93646 -337.93646 0.025863183 0.041130483 0.015776317 0.02068275 -337.93646 0 1708500 -337.93646 -337.93646 -1.3900903e-06 -4.0951021e-06 -3.1158804e-06 3.0407115e-06 -337.93646 0 1708600 -337.93646 -337.93646 1.3812858e-07 1.2050152e-07 1.2918781e-07 1.6469639e-07 -337.93646 0 1708661 -337.93646 -337.93646 -6.6041796e-08 -3.2278598e-08 -1.0569101e-07 -6.0155783e-08 -337.93646 0 Loop time of 35.9574 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.936314573 -337.936456545 -337.936456545 Force two-norm initial, final = 0.196742 1.51208e-10 Force max component initial, final = 0.173506 1.25762e-10 Final line search alpha, max atom move = 1 1.25762e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.658 | 32.658 | 32.658 | 0.0 | 90.82 Neigh | 1.0821 | 1.0821 | 1.0821 | 0.0 | 3.01 Comm | 0.76388 | 0.76388 | 0.76388 | 0.0 | 2.12 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.022841 | 0.022841 | 0.022841 | 0.0 | 0.06 Other | | 1.43 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708661 -337.97691 -337.97691 -53.584104 131.72192 -9.2936259 -283.18061 -337.97691 0 1708700 -337.97738 -337.97738 5.4426371 -7.6119402 -3.9199808 27.859832 -337.97738 0 1708800 -337.97742 -337.97742 -0.27716535 -1.2014088 0.40312814 -0.033215426 -337.97742 0 1708900 -337.97742 -337.97742 -0.1167713 -1.5412036 -0.16583383 1.3567235 -337.97742 0 1709000 -337.97742 -337.97742 -0.32600157 0.094801384 -0.41809683 -0.65470925 -337.97742 0 1709100 -337.97742 -337.97742 0.063293846 0.089908574 0.087585548 0.012387417 -337.97742 0 1709189 -337.97742 -337.97742 0.0059889606 -0.0094544885 0.043278708 -0.015857337 -337.97742 0 Loop time of 19.9485 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.976906534 -337.977424544 -337.977424544 Force two-norm initial, final = 0.383612 6.55821e-05 Force max component initial, final = 0.336951 5.14936e-05 Final line search alpha, max atom move = 1 5.14936e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 90.33 Neigh | 0.5741 | 0.5741 | 0.5741 | 0.0 | 2.88 Comm | 0.34407 | 0.34407 | 0.34407 | 0.0 | 1.72 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 1.009 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9625 ave 9625 max 9625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1709189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709189 -338.03647 -338.03647 -76.635698 193.31378 -11.912248 -411.30862 -338.03647 0 1709200 -338.03734 -338.03734 -3.2315673 -94.361681 -30.70659 115.37357 -338.03734 0 1709300 -338.03755 -338.03755 -16.58052 -15.236401 -11.368691 -23.13647 -338.03755 0 1709400 -338.03757 -338.03757 -0.30086722 -0.73710481 -0.011899262 -0.15359757 -338.03757 0 1709500 -338.03757 -338.03757 0.30767427 0.050783497 0.45048936 0.42174995 -338.03757 0 1709600 -338.03757 -338.03757 0.055683417 0.046561142 0.088794561 0.031694549 -338.03757 0 1709700 -338.03757 -338.03757 -0.011200964 0.029386566 -0.038223245 -0.024766213 -338.03757 0 1709768 -338.03757 -338.03757 0.0035362333 -0.0033671778 0.0058647862 0.0081110915 -338.03757 0 Loop time of 22.5142 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.036469471 -338.03757061 -338.03757061 Force two-norm initial, final = 0.557978 1.76692e-05 Force max component initial, final = 0.489361 9.6509e-06 Final line search alpha, max atom move = 1 9.6509e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.885 | 19.885 | 19.885 | 0.0 | 88.32 Neigh | 1.2877 | 1.2877 | 1.2877 | 0.0 | 5.72 Comm | 0.37798 | 0.37798 | 0.37798 | 0.0 | 1.68 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.09 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.01 Other | | 0.941 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709768 -338.11344 -338.11344 -98.405249 243.64464 -12.802719 -526.05767 -338.11344 0 1709800 -338.11508 -338.11508 4.2938755 -36.824924 55.925462 -6.2189117 -338.11508 0 1709900 -338.11526 -338.11526 -4.9894098 -10.292379 -0.9343464 -3.7415043 -338.11526 0 1710000 -338.11527 -338.11527 -0.32172789 3.1831902 0.053218098 -4.201592 -338.11527 0 1710100 -338.11527 -338.11527 -0.083522273 -0.9724486 -0.14565284 0.86753462 -338.11527 0 1710200 -338.11527 -338.11527 -0.00916114 -0.25948173 0.42040098 -0.18840267 -338.11527 0 1710300 -338.11527 -338.11527 -0.03628162 -0.12682934 -0.22608057 0.24406504 -338.11527 0 1710400 -338.11527 -338.11527 0.010154532 0.014350805 -0.0049888126 0.021101603 -338.11527 0 1710500 -338.11527 -338.11527 0.013079291 -0.02065446 0.029539954 0.030352378 -338.11527 0 1710600 -338.11527 -338.11527 0.001076003 0.00025021176 0.0013192492 0.0016585481 -338.11527 0 1710700 -338.11527 -338.11527 0.0005114315 0.00085413698 0.00018462783 0.00049552969 -338.11527 0 1710800 -338.11527 -338.11527 0.00021607803 0.00023392247 0.00054931055 -0.00013499894 -338.11527 0 1710900 -338.11527 -338.11527 -2.9308682e-06 -2.8400334e-06 -2.8399089e-06 -3.1126624e-06 -338.11527 0 1710912 -338.11527 -338.11527 -4.5898253e-07 -4.6183186e-07 -4.5747795e-07 -4.5763778e-07 -338.11527 0 Loop time of 42.6155 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.113444637 -338.115267939 -338.115267939 Force two-norm initial, final = 0.711747 1.67828e-09 Force max component initial, final = 0.625791 5.49192e-10 Final line search alpha, max atom move = 1 5.49192e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 92.14 Neigh | 0.93987 | 0.93987 | 0.93987 | 0.0 | 2.21 Comm | 0.67613 | 0.67613 | 0.67613 | 0.0 | 1.59 Output | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.00 Modify | 0.0029397 | 0.0029397 | 0.0029397 | 0.0 | 0.01 Other | | 1.729 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 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 : 1710912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710912 -338.20555 -338.20555 -116.80145 282.92064 -12.142615 -621.18237 -338.20555 0 1711000 -338.2081 -338.2081 -9.0966163 -36.147327 4.7216499 4.1358283 -338.2081 0 1711100 -338.20814 -338.20814 0.091897197 -1.9646321 2.5265424 -0.28621869 -338.20814 0 1711200 -338.20814 -338.20814 -0.011086526 -0.0087566957 -0.23576575 0.21126287 -338.20814 0 1711300 -338.20814 -338.20814 0.08354317 0.15403393 0.076477263 0.020118313 -338.20814 0 1711400 -338.20814 -338.20814 0.031583172 0.098839195 0.015053946 -0.019143624 -338.20814 0 1711500 -338.20814 -338.20814 0.082520024 0.052688036 0.029154095 0.16571794 -338.20814 0 1711600 -338.20814 -338.20814 0.012637581 0.026475569 0.0044791388 0.0069580347 -338.20814 0 1711700 -338.20814 -338.20814 0.0088691075 0.0011992748 0.018600894 0.0068071538 -338.20814 0 1711800 -338.20814 -338.20814 0.00098440936 0.00062498166 0.001517938 0.00081030842 -338.20814 0 1711900 -338.20814 -338.20814 1.3194218e-05 1.2812432e-05 1.857422e-05 8.1960029e-06 -338.20814 0 1712000 -338.20814 -338.20814 -1.1678785e-08 1.1081573e-09 -7.4408199e-08 3.8263685e-08 -338.20814 0 1712086 -338.20814 -338.20814 -1.6191258e-08 2.1603399e-09 1.7746653e-08 -6.8480768e-08 -338.20814 0 Loop time of 43.5883 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.205554448 -338.208143439 -338.208143439 Force two-norm initial, final = 0.83812 8.57453e-11 Force max component initial, final = 0.738819 8.14602e-11 Final line search alpha, max atom move = 1 8.14602e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.846 | 39.846 | 39.846 | 0.0 | 91.41 Neigh | 0.8698 | 0.8698 | 0.8698 | 0.0 | 2.00 Comm | 0.78597 | 0.78597 | 0.78597 | 0.0 | 1.80 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.00 Modify | 0.0029821 | 0.0029821 | 0.0029821 | 0.0 | 0.01 Other | | 2.083 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1712086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712086 -338.30957 -338.30957 -132.51253 304.24519 -8.6240473 -693.15873 -338.30957 0 1712100 -338.31213 -338.31213 54.6972 75.962034 27.805823 60.323744 -338.31213 0 1712200 -338.31284 -338.31284 0.72611449 10.128524 -4.0044272 -3.9457533 -338.31284 0 1712300 -338.31286 -338.31286 0.14109853 0.81560599 -0.49618808 0.10387768 -338.31286 0 1712400 -338.31286 -338.31286 -0.30400246 -1.3725376 0.34322483 0.11730539 -338.31286 0 1712500 -338.31286 -338.31286 -0.043959208 0.062246685 -0.043950148 -0.15017416 -338.31286 0 1712600 -338.31286 -338.31286 -0.037622761 -0.067468531 0.043936666 -0.089336417 -338.31286 0 1712700 -338.31286 -338.31286 0.00859856 -0.03351246 0.024383454 0.034924686 -338.31286 0 1712800 -338.31286 -338.31286 0.019586044 -0.0045752717 0.036655486 0.026677918 -338.31286 0 1712900 -338.31286 -338.31286 0.0066604614 0.0019920426 0.0096422724 0.0083470691 -338.31286 0 1712951 -338.31286 -338.31286 0.0060148114 0.010138258 0.003969656 0.0039365202 -338.31286 0 Loop time of 32.7328 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.309572669 -338.312858948 -338.312858948 Force two-norm initial, final = 0.92977 1.67886e-05 Force max component initial, final = 0.824256 1.20499e-05 Final line search alpha, max atom move = 1 1.20499e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.421 | 29.421 | 29.421 | 0.0 | 89.88 Neigh | 1.1605 | 1.1605 | 1.1605 | 0.0 | 3.55 Comm | 0.68094 | 0.68094 | 0.68094 | 0.0 | 2.08 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.01 Other | | 1.468 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 1712951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712951 -338.42124 -338.42124 -137.84418 313.71776 -0.04424737 -727.20606 -338.42124 0 1713000 -338.4247 -338.4247 17.97231 48.621285 0.53126048 4.7643848 -338.4247 0 1713100 -338.42499 -338.42499 -8.0938549 -26.165919 15.245227 -13.360873 -338.42499 0 1713200 -338.42499 -338.42499 -0.46616981 -1.5071432 -0.63584912 0.7444829 -338.42499 0 1713300 -338.42499 -338.42499 -0.092880511 0.038403596 -0.096866856 -0.22017827 -338.42499 0 1713400 -338.42499 -338.42499 -0.016287437 0.0027442489 -0.097264828 0.045658267 -338.42499 0 1713500 -338.42499 -338.42499 0.0059008971 -0.016510309 0.052829768 -0.018616768 -338.42499 0 1713600 -338.42499 -338.42499 -0.00075671853 0.00053864564 -0.0022173839 -0.00059141735 -338.42499 0 1713700 -338.42499 -338.42499 -2.3550304e-07 1.0251361e-05 -1.2407569e-05 1.4496991e-06 -338.42499 0 1713729 -338.42499 -338.42499 2.272972e-07 2.7871433e-08 1.8245921e-07 4.7156096e-07 -338.42499 0 Loop time of 29.3405 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.421244454 -338.424990902 -338.424990902 Force two-norm initial, final = 0.973498 6.35163e-10 Force max component initial, final = 0.864545 5.60723e-10 Final line search alpha, max atom move = 1 5.60723e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.564 | 26.564 | 26.564 | 0.0 | 90.54 Neigh | 0.88213 | 0.88213 | 0.88213 | 0.0 | 3.01 Comm | 0.53442 | 0.53442 | 0.53442 | 0.0 | 1.82 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.02234 | 0.02234 | 0.02234 | 0.0 | 0.08 Other | | 1.337 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 1713729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713729 -338.53505 -338.53505 -140.00728 298.4501 12.875908 -731.34784 -338.53505 0 1713800 -338.5388 -338.5388 -4.6114415 -6.4442478 -5.6883129 -1.7017637 -338.5388 0 1713900 -338.53891 -338.53891 3.3459082 8.2562043 0.26295002 1.5185701 -338.53891 0 1714000 -338.53893 -338.53893 0.49864535 4.219008 2.4584207 -5.1814927 -338.53893 0 1714100 -338.53893 -338.53893 -1.005273 -0.85957198 -2.1421878 -0.014059156 -338.53893 0 1714200 -338.53893 -338.53893 0.11082388 0.67731946 0.066669308 -0.41151711 -338.53893 0 1714300 -338.53893 -338.53893 -0.14899059 -0.35719128 -0.23402461 0.14424411 -338.53893 0 1714400 -338.53893 -338.53893 0.10559514 0.10197092 0.16516695 0.049647539 -338.53893 0 1714500 -338.53893 -338.53893 -0.011326514 -0.0078841491 -0.014698883 -0.01139651 -338.53893 0 1714600 -338.53893 -338.53893 -0.013318742 -0.0061703121 -0.027671564 -0.0061143492 -338.53893 0 1714608 -338.53893 -338.53893 -0.0015683506 -0.0007115413 -0.00027319282 -0.0037203176 -338.53893 0 Loop time of 33.5238 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.535054957 -338.53892787 -338.53892787 Force two-norm initial, final = 0.971722 1.4395e-05 Force max component initial, final = 0.869266 4.4228e-06 Final line search alpha, max atom move = 1 4.4228e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.719 | 29.719 | 29.719 | 0.0 | 88.65 Neigh | 1.5982 | 1.5982 | 1.5982 | 0.0 | 4.77 Comm | 0.80052 | 0.80052 | 0.80052 | 0.0 | 2.39 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.01 Other | | 1.404 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1714608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714608 -338.64446 -338.64446 -132.063 263.24751 31.019511 -690.45602 -338.64446 0 1714700 -338.64794 -338.64794 8.1766783 -0.63116981 18.241837 6.919368 -338.64794 0 1714800 -338.64801 -338.64801 -2.0629484 -2.1376486 -1.0649807 -2.9862161 -338.64801 0 1714900 -338.64801 -338.64801 0.77141195 0.68876929 -0.29725928 1.9227259 -338.64801 0 1715000 -338.64801 -338.64801 0.64961668 1.603026 0.0097722967 0.33605178 -338.64801 0 1715100 -338.64801 -338.64801 -0.060135923 0.069901123 -0.40128728 0.15097839 -338.64801 0 1715200 -338.64801 -338.64801 -0.031174658 -0.055774544 -0.098861843 0.061112414 -338.64801 0 1715300 -338.64801 -338.64801 -0.0043977186 -0.016935782 0.0096348064 -0.0058921804 -338.64801 0 1715400 -338.64801 -338.64801 6.1657128e-05 3.8838986e-05 2.9778513e-05 0.00011635388 -338.64801 0 1715413 -338.64801 -338.64801 0.00017226942 0.00016525367 0.00019435903 0.00015719557 -338.64801 0 Loop time of 30.2721 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.64445726 -338.648011045 -338.648011045 Force two-norm initial, final = 0.910698 3.58969e-07 Force max component initial, final = 0.820473 2.30923e-07 Final line search alpha, max atom move = 1 2.30923e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.616 | 27.616 | 27.616 | 0.0 | 91.23 Neigh | 0.96464 | 0.96464 | 0.96464 | 0.0 | 3.19 Comm | 0.58966 | 0.58966 | 0.58966 | 0.0 | 1.95 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.042823 | 0.042823 | 0.042823 | 0.0 | 0.14 Other | | 1.058 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1715413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715413 -338.74212 -338.74212 -116.77498 203.54854 53.341612 -607.21509 -338.74212 0 1715500 -338.7448 -338.7448 -9.3108721 17.267578 14.157587 -59.357781 -338.7448 0 1715600 -338.74493 -338.74493 -13.224715 -14.472895 -9.957791 -15.243458 -338.74493 0 1715700 -338.74493 -338.74493 -0.91899999 -0.91106047 -1.3940778 -0.45186172 -338.74493 0 1715800 -338.74493 -338.74493 0.041646689 0.072500441 0.023118072 0.029321556 -338.74493 0 1715900 -338.74493 -338.74493 0.011801465 0.018956395 0.0061302069 0.010317794 -338.74493 0 1716000 -338.74493 -338.74493 0.0041727765 0.00036381762 0.0074093837 0.0047451281 -338.74493 0 1716016 -338.74493 -338.74493 -0.0025178258 -0.0010219758 -0.004202587 -0.0023289145 -338.74493 0 Loop time of 23.543 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.742119165 -338.744931394 -338.744931394 Force two-norm initial, final = 0.792374 5.97428e-06 Force max component initial, final = 0.721404 4.99211e-06 Final line search alpha, max atom move = 1 4.99211e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.677 | 20.677 | 20.677 | 0.0 | 87.83 Neigh | 1.4057 | 1.4057 | 1.4057 | 0.0 | 5.97 Comm | 0.44066 | 0.44066 | 0.44066 | 0.0 | 1.87 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 1.017 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716016 -338.82069 -338.82069 -92.635706 124.2347 78.937232 -481.07905 -338.82069 0 1716100 -338.82243 -338.82243 -4.0117473 2.6773324 12.028096 -26.74067 -338.82243 0 1716200 -338.8225 -338.8225 -0.16142022 0.88751822 8.3784318 -9.7502107 -338.8225 0 1716300 -338.8225 -338.8225 0.90921449 -0.02068814 0.40017386 2.3481577 -338.8225 0 1716400 -338.8225 -338.8225 0.85223511 1.5401475 0.71014341 0.30641443 -338.8225 0 1716500 -338.8225 -338.8225 0.33076217 0.36656202 0.24361672 0.38210777 -338.8225 0 1716600 -338.8225 -338.8225 0.0015859451 -0.032191475 0.090281724 -0.053332414 -338.8225 0 1716700 -338.8225 -338.8225 -0.051878583 -0.11938418 -0.016452933 -0.01979864 -338.8225 0 1716800 -338.8225 -338.8225 -0.00083146737 0.0010415625 -0.0029273289 -0.00060863576 -338.8225 0 1716900 -338.8225 -338.8225 -4.6970279e-06 -1.1994377e-05 -1.0906583e-05 8.8098758e-06 -338.8225 0 1717000 -338.8225 -338.8225 1.080302e-08 1.3512414e-08 9.9207729e-09 8.9758733e-09 -338.8225 0 1717057 -338.8225 -338.8225 -7.1895234e-09 -8.9734401e-09 -7.0251618e-09 -5.5699684e-09 -338.8225 0 Loop time of 39.4155 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.820687165 -338.822502161 -338.822502161 Force two-norm initial, final = 0.621322 2.0492e-11 Force max component initial, final = 0.571444 1.06559e-11 Final line search alpha, max atom move = 1 1.06559e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.058 | 35.058 | 35.058 | 0.0 | 88.94 Neigh | 1.5711 | 1.5711 | 1.5711 | 0.0 | 3.99 Comm | 0.99862 | 0.99862 | 0.99862 | 0.0 | 2.53 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 0.01 Other | | 1.785 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717057 -338.8739 -338.8739 -62.692439 26.947465 108.0073 -323.03209 -338.8739 0 1717100 -338.87467 -338.87467 -28.648612 -35.607611 -19.320796 -31.017428 -338.87467 0 1717200 -338.87473 -338.87473 5.3615062 10.348592 5.164851 0.57107564 -338.87473 0 1717300 -338.87473 -338.87473 -1.7918225 -2.1811854 -0.50363075 -2.6906513 -338.87473 0 1717400 -338.87474 -338.87474 0.44294037 0.14927729 1.8173836 -0.63783975 -338.87474 0 1717500 -338.87474 -338.87474 0.07752923 -0.27761669 0.33753467 0.17266971 -338.87474 0 1717600 -338.87474 -338.87474 -0.06591467 0.0098345848 -0.13146213 -0.076116468 -338.87474 0 1717700 -338.87474 -338.87474 -0.095226572 -0.13120257 -0.21423537 0.059758215 -338.87474 0 1717800 -338.87474 -338.87474 -0.066208188 -0.073745772 -0.10483495 -0.020043845 -338.87474 0 1717863 -338.87474 -338.87474 0.0082305224 -0.008147476 0.017641607 0.015197437 -338.87474 0 Loop time of 31.1114 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873904175 -338.874736496 -338.874736496 Force two-norm initial, final = 0.421938 3.28939e-05 Force max component initial, final = 0.383655 2.0949e-05 Final line search alpha, max atom move = 1 2.0949e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.4 | 27.4 | 27.4 | 0.0 | 88.07 Neigh | 1.8184 | 1.8184 | 1.8184 | 0.0 | 5.84 Comm | 0.65454 | 0.65454 | 0.65454 | 0.0 | 2.10 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.01 Other | | 1.236 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717863 -338.89792 -338.89792 -29.163602 -79.463566 136.3754 -144.40263 -338.89792 0 1717900 -338.8981 -338.8981 4.6775514 16.038402 1.3981572 -3.403905 -338.8981 0 1718000 -338.89812 -338.89812 0.44470262 1.572708 0.76892862 -1.0075288 -338.89812 0 1718100 -338.89812 -338.89812 0.68275966 -0.24731403 0.37992736 1.9156656 -338.89812 0 1718200 -338.89812 -338.89812 -0.071267138 -0.41442129 -0.27298365 0.47360353 -338.89812 0 1718300 -338.89812 -338.89812 0.18271744 0.076643801 0.066685019 0.40482351 -338.89812 0 1718400 -338.89812 -338.89812 -0.0032411341 0.0031638752 -0.01050685 -0.002380428 -338.89812 0 1718500 -338.89812 -338.89812 -0.0075112355 -0.0059457407 -0.010885419 -0.0057025472 -338.89812 0 1718600 -338.89812 -338.89812 -1.7304036e-05 -0.0002765329 -0.00023869875 0.00046331955 -338.89812 0 1718629 -338.89812 -338.89812 7.5492216e-07 3.3545148e-07 1.1132984e-06 8.1601657e-07 -338.89812 0 Loop time of 28.3052 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -338.897923634 -338.898117565 -338.898117565 Force two-norm initial, final = 0.259771 1.03865e-08 Force max component initial, final = 0.171487 2.24911e-09 Final line search alpha, max atom move = 0.5 1.12455e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.91 | 25.91 | 25.91 | 0.0 | 91.54 Neigh | 0.4375 | 0.4375 | 0.4375 | 0.0 | 1.55 Comm | 0.49764 | 0.49764 | 0.49764 | 0.0 | 1.76 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 0.01 Other | | 1.457 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1718629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718629 -338.89232 -338.89232 7.0090591 -178.90962 160.84023 39.096562 -338.89232 0 1718700 -338.89238 -338.89238 -3.5276349 -3.877443 -2.802587 -3.9028748 -338.89238 0 1718800 -338.89239 -338.89239 -0.482148 -2.4751146 0.038330686 0.99033989 -338.89239 0 1718900 -338.89239 -338.89239 0.65594809 2.1205968 -0.14721269 -0.0055398744 -338.89239 0 1719000 -338.89239 -338.89239 -0.3027435 -0.48241338 -0.93333193 0.50751482 -338.89239 0 1719090 -338.89239 -338.89239 0.011732803 0.0093066986 0.017088411 0.0088033012 -338.89239 0 Loop time of 16.9077 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.892321322 -338.892386846 -338.892386846 Force two-norm initial, final = 0.290308 3.23699e-05 Force max component initial, final = 0.212457 2.02895e-05 Final line search alpha, max atom move = 1 2.02895e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.754 | 15.754 | 15.754 | 0.0 | 93.17 Neigh | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.69 Comm | 0.29754 | 0.29754 | 0.29754 | 0.0 | 1.76 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 0.7383 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719090 -338.86023 -338.86023 38.747568 -266.74719 178.49281 204.49709 -338.86023 0 1719100 -338.86054 -338.86054 -4.0331929 -5.4562769 -0.55153174 -6.0917701 -338.86054 0 1719200 -338.86062 -338.86062 1.3353768 4.04141 4.3696424 -4.404922 -338.86062 0 1719300 -338.86062 -338.86062 -0.27309726 2.8077917 1.1156476 -4.7427311 -338.86062 0 1719400 -338.86063 -338.86063 -2.4166437 -1.257411 -0.76364707 -5.2288731 -338.86063 0 1719500 -338.86063 -338.86063 0.35187794 0.48733103 -1.1304897 1.6987925 -338.86063 0 1719600 -338.86063 -338.86063 0.077905517 0.12849814 0.033070684 0.072147726 -338.86063 0 1719700 -338.86063 -338.86063 -0.042876853 0.012980367 0.023870363 -0.16548129 -338.86063 0 1719800 -338.86063 -338.86063 0.0006135271 0.0029535232 0.00033569227 -0.0014486342 -338.86063 0 1719900 -338.86063 -338.86063 -0.000576479 -0.0010243553 0.00095572349 -0.0016608052 -338.86063 0 1720000 -338.86063 -338.86063 -8.5186005e-08 -2.9603599e-07 -2.0710702e-08 6.1188678e-08 -338.86063 0 1720026 -338.86063 -338.86063 5.6717559e-08 7.7420188e-07 -4.4041489e-08 -5.6000772e-07 -338.86063 0 Loop time of 34.2019 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.860226166 -338.860627262 -338.860627262 Force two-norm initial, final = 0.457975 1.17916e-09 Force max component initial, final = 0.316768 9.19704e-10 Final line search alpha, max atom move = 1 9.19704e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.854 | 31.854 | 31.854 | 0.0 | 93.14 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 0.83 Comm | 0.6014 | 0.6014 | 0.6014 | 0.0 | 1.76 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Modify | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.01 Other | | 1.458 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 1720026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720026 -338.80751 -338.80751 64.896171 -327.3562 185.48529 336.55942 -338.80751 0 1720100 -338.80843 -338.80843 11.627133 21.320793 5.2162399 8.3443664 -338.80843 0 1720200 -338.80845 -338.80845 -2.6707084 -1.1522381 -3.4356882 -3.424199 -338.80845 0 1720300 -338.80845 -338.80845 0.62507808 1.0682235 0.081974901 0.72503584 -338.80845 0 1720400 -338.80845 -338.80845 -0.057657986 -0.2430843 0.14451853 -0.074408185 -338.80845 0 1720500 -338.80845 -338.80845 -0.041311607 -0.052599784 -0.00022725119 -0.071107785 -338.80845 0 1720600 -338.80845 -338.80845 0.014407217 0.033814563 0.0097875566 -0.00038046977 -338.80845 0 1720613 -338.80845 -338.80845 -0.0055110933 0.013237406 -0.023176571 -0.0065941147 -338.80845 0 Loop time of 21.9496 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.807507219 -338.808448394 -338.808448394 Force two-norm initial, final = 0.611395 4.84778e-05 Force max component initial, final = 0.399701 2.75216e-05 Final line search alpha, max atom move = 1 2.75216e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.953 | 19.953 | 19.953 | 0.0 | 90.91 Neigh | 0.59225 | 0.59225 | 0.59225 | 0.0 | 2.70 Comm | 0.37844 | 0.37844 | 0.37844 | 0.0 | 1.72 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.01 Other | | 1.024 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 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 : 1720613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720613 -338.74141 -338.74141 82.672779 -365.63338 186.70669 426.94503 -338.74141 0 1720700 -338.74283 -338.74283 -5.2981001 -12.044178 -0.72013257 -3.1299894 -338.74283 0 1720800 -338.74284 -338.74284 -0.347529 -0.93751732 0.77705601 -0.88212567 -338.74284 0 1720900 -338.74284 -338.74284 1.4098676 1.2075501 1.0984417 1.923611 -338.74284 0 1721000 -338.74284 -338.74284 -0.33844884 -0.48480134 -0.98963735 0.45909217 -338.74284 0 1721100 -338.74284 -338.74284 -0.251061 -0.21356181 -0.43348592 -0.10613528 -338.74284 0 1721200 -338.74284 -338.74284 -0.097240452 -0.055335502 -0.068448517 -0.16793734 -338.74284 0 1721300 -338.74284 -338.74284 -0.044984844 0.023980516 0.0072515324 -0.16618658 -338.74284 0 1721400 -338.74284 -338.74284 0.00013403326 2.0701966e-05 4.1763505e-05 0.00033963431 -338.74284 0 1721500 -338.74284 -338.74284 -4.485618e-09 1.088261e-07 -2.0045139e-07 7.8168445e-08 -338.74284 0 1721600 -338.74284 -338.74284 3.4101267e-08 3.7342124e-08 -1.3651008e-07 2.0147175e-07 -338.74284 0 1721700 -338.74284 -338.74284 -1.909507e-09 -1.1885727e-09 -2.796989e-09 -1.7429591e-09 -338.74284 0 1721715 -338.74284 -338.74284 2.1633997e-09 3.9901485e-10 2.164742e-09 3.9264422e-09 -338.74284 0 Loop time of 40.4877 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.741413188 -338.742843487 -338.742843487 Force two-norm initial, final = 0.719457 5.56902e-12 Force max component initial, final = 0.507091 4.66286e-12 Final line search alpha, max atom move = 1 4.66286e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.398 | 37.398 | 37.398 | 0.0 | 92.37 Neigh | 0.53589 | 0.53589 | 0.53589 | 0.0 | 1.32 Comm | 0.76896 | 0.76896 | 0.76896 | 0.0 | 1.90 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.00 Modify | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.05 Other | | 1.765 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1721715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721715 -338.66933 -338.66933 90.940919 -375.01096 176.16351 471.67021 -338.66933 0 1721800 -338.67098 -338.67098 -23.198425 -49.940785 -11.502245 -8.152244 -338.67098 0 1721900 -338.67101 -338.67101 -1.0199096 -1.2650703 -1.0711211 -0.72353742 -338.67101 0 1722000 -338.67101 -338.67101 -0.30006007 -0.094217252 -0.70658531 -0.099377659 -338.67101 0 1722100 -338.67101 -338.67101 -0.10157472 0.024443024 0.13655078 -0.46571796 -338.67101 0 1722200 -338.67101 -338.67101 -0.071059769 0.04951254 -0.1650041 -0.097687749 -338.67101 0 1722300 -338.67101 -338.67101 0.070119691 0.18079756 0.14839108 -0.11882956 -338.67101 0 1722400 -338.67101 -338.67101 0.0042095835 -0.0037389694 0.00060701395 0.015760706 -338.67101 0 1722425 -338.67101 -338.67101 -0.00022658356 0.00088939539 -0.0044494277 0.0028802817 -338.67101 0 Loop time of 26.5777 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.669332405 -338.671008768 -338.671008768 Force two-norm initial, final = 0.763815 1.56661e-05 Force max component initial, final = 0.560279 5.285e-06 Final line search alpha, max atom move = 1 5.285e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.128 | 24.128 | 24.128 | 0.0 | 90.78 Neigh | 0.78225 | 0.78225 | 0.78225 | 0.0 | 2.94 Comm | 0.56143 | 0.56143 | 0.56143 | 0.0 | 2.11 Output | 0.041203 | 0.041203 | 0.041203 | 0.0 | 0.16 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 1.063 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1722425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722425 -338.73568 -338.73568 -80.497072 15.256529 158.05533 -414.80308 -338.73568 0 1722500 -338.73695 -338.73695 -9.2062443 15.882006 -29.876976 -13.623763 -338.73695 0 1722600 -338.73698 -338.73698 -0.14150864 -2.0128173 -0.51425881 2.1025502 -338.73698 0 1722700 -338.73698 -338.73698 0.47418092 1.0627748 1.6824624 -1.3226945 -338.73698 0 1722800 -338.73698 -338.73698 0.83640504 0.66292047 -0.092866101 1.9391607 -338.73698 0 1722900 -338.73698 -338.73698 -0.052969276 0.056681468 -0.021249224 -0.19434007 -338.73698 0 1722987 -338.73698 -338.73698 0.0037689629 0.041470356 0.012366314 -0.042529781 -338.73698 0 Loop time of 21.2157 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.735680528 -338.736981649 -338.736981649 Force two-norm initial, final = 0.547192 0.000113028 Force max component initial, final = 0.492795 5.05339e-05 Final line search alpha, max atom move = 1 5.05339e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.994 | 18.994 | 18.994 | 0.0 | 89.53 Neigh | 0.81503 | 0.81503 | 0.81503 | 0.0 | 3.84 Comm | 0.44354 | 0.44354 | 0.44354 | 0.0 | 2.09 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.9611 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1722987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722987 -338.66929 -338.66929 83.544838 -366.48814 185.14888 431.97377 -338.66929 0 1723000 -338.67044 -338.67044 -32.664642 -71.882061 95.878951 -121.99082 -338.67044 0 1723100 -338.6707 -338.6707 26.460916 22.573497 22.996458 33.812793 -338.6707 0 1723200 -338.67071 -338.67071 -0.065185019 -0.53288525 0.022415089 0.3149151 -338.67071 0 1723300 -338.67071 -338.67071 0.018955347 -0.045035579 -0.069543134 0.17144475 -338.67071 0 1723400 -338.67071 -338.67071 -0.030856413 0.1032036 -0.057442776 -0.13833007 -338.67071 0 1723500 -338.67071 -338.67071 0.0031243969 0.0042168368 0.0017188019 0.0034375519 -338.67071 0 1723600 -338.67071 -338.67071 -0.0004576171 -0.00053170384 -0.00098204093 0.00014089349 -338.67071 0 1723609 -338.67071 -338.67071 2.4179227e-05 1.9745074e-05 -0.00069818598 0.00075097859 -338.67071 0 Loop time of 23.1274 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.669288011 -338.670707119 -338.670707119 Force two-norm initial, final = 0.724013 1.22432e-06 Force max component initial, final = 0.513138 8.91963e-07 Final line search alpha, max atom move = 1 8.91963e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.926 | 20.926 | 20.926 | 0.0 | 90.48 Neigh | 0.63979 | 0.63979 | 0.63979 | 0.0 | 2.77 Comm | 0.43071 | 0.43071 | 0.43071 | 0.0 | 1.86 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.01 Other | | 1.129 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 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 : 1723609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723609 -338.60786 -338.60786 78.724084 -327.00162 158.80058 404.37329 -338.60786 0 1723700 -338.60906 -338.60906 -3.6907815 -6.4006902 -6.6110805 1.9394263 -338.60906 0 1723800 -338.60907 -338.60907 -2.872643 -3.4853321 -2.3008134 -2.8317835 -338.60907 0 1723900 -338.60907 -338.60907 0.29828479 0.54921292 1.1405827 -0.79494129 -338.60907 0 1724000 -338.60907 -338.60907 0.26255411 0.57434523 -0.10755958 0.32087668 -338.60907 0 1724100 -338.60907 -338.60907 -0.10582865 -0.1752318 -0.10260807 -0.039646069 -338.60907 0 1724200 -338.60907 -338.60907 -0.0012999442 -0.0026566023 0.00088424864 -0.002127479 -338.60907 0 1724234 -338.60907 -338.60907 -0.00038089221 -9.1414501e-05 -0.0022105982 0.0011593361 -338.60907 0 Loop time of 23.2235 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.607860696 -338.609073309 -338.609073309 Force two-norm initial, final = 0.661191 4.70526e-06 Force max component initial, final = 0.480411 2.62618e-06 Final line search alpha, max atom move = 1 2.62618e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.144 | 21.144 | 21.144 | 0.0 | 91.05 Neigh | 0.71236 | 0.71236 | 0.71236 | 0.0 | 3.07 Comm | 0.52527 | 0.52527 | 0.52527 | 0.0 | 2.26 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.01 Other | | 0.8398 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1724234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724234 -338.55586 -338.55586 66.312099 -270.33902 126.59688 342.67843 -338.55586 0 1724300 -338.5567 -338.5567 27.664059 -0.097951356 40.033307 43.056821 -338.5567 0 1724400 -338.55673 -338.55673 0.3342641 0.92186656 0.24609477 -0.16516904 -338.55673 0 1724500 -338.55673 -338.55673 0.36118231 0.24883937 0.051902063 0.7828055 -338.55673 0 1724600 -338.55673 -338.55673 -0.16181814 -0.1532852 0.21898081 -0.55115003 -338.55673 0 1724700 -338.55673 -338.55673 0.016236237 0.02747832 0.012473147 0.0087572431 -338.55673 0 1724800 -338.55673 -338.55673 0.0029363071 0.0053502122 -0.010791833 0.014250542 -338.55673 0 1724831 -338.55673 -338.55673 0.0034793085 0.030481303 0.035184445 -0.055227823 -338.55673 0 Loop time of 22.3465 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.555862623 -338.556725828 -338.556725828 Force two-norm initial, final = 0.55306 8.69206e-05 Force max component initial, final = 0.407164 6.56144e-05 Final line search alpha, max atom move = 1 6.56144e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.153 | 20.153 | 20.153 | 0.0 | 90.18 Neigh | 0.81401 | 0.81401 | 0.81401 | 0.0 | 3.64 Comm | 0.4503 | 0.4503 | 0.4503 | 0.0 | 2.02 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.9273 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 68 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 : 1724831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724831 -338.51666 -338.51666 51.720938 -199.60708 92.723824 262.04607 -338.51666 0 1724900 -338.51714 -338.51714 4.1151736 -0.62847413 3.7310281 9.242967 -338.51714 0 1725000 -338.51715 -338.51715 -2.6619794 0.92740377 -5.1203903 -3.7929518 -338.51715 0 1725100 -338.51715 -338.51715 0.13642739 0.3829656 -0.20383829 0.23015487 -338.51715 0 1725200 -338.51715 -338.51715 0.021933514 -0.12651261 -0.024253304 0.21656645 -338.51715 0 1725300 -338.51715 -338.51715 0.033664576 0.092206042 -0.0060544876 0.014842175 -338.51715 0 1725400 -338.51715 -338.51715 -0.0084533918 -0.0023657151 -0.013549009 -0.0094454516 -338.51715 0 1725500 -338.51715 -338.51715 -0.00013664661 -0.00027400292 0.00024206527 -0.0003780022 -338.51715 0 1725600 -338.51715 -338.51715 -5.1889196e-05 -7.2392784e-05 -1.6416328e-05 -6.6858475e-05 -338.51715 0 1725613 -338.51715 -338.51715 -1.2825886e-09 -1.9305395e-08 -5.0753359e-09 2.0532965e-08 -338.51715 0 Loop time of 28.6927 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.516657322 -338.517151943 -338.517151943 Force two-norm initial, final = 0.416586 6.09071e-11 Force max component initial, final = 0.31139 2.43977e-11 Final line search alpha, max atom move = 1 2.43977e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.492 | 26.492 | 26.492 | 0.0 | 92.33 Neigh | 0.50072 | 0.50072 | 0.50072 | 0.0 | 1.75 Comm | 0.409 | 0.409 | 0.409 | 0.0 | 1.43 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.01 Other | | 1.289 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725613 -338.49251 -338.49251 29.672299 -124.41445 54.976748 158.4546 -338.49251 0 1725700 -338.4927 -338.4927 -1.4333774 -1.237376 -0.76559747 -2.2971587 -338.4927 0 1725800 -338.4927 -338.4927 0.21742613 0.87748914 0.21876828 -0.44397904 -338.4927 0 1725900 -338.4927 -338.4927 0.14706257 0.99068128 -0.35164648 -0.19784709 -338.4927 0 1726000 -338.4927 -338.4927 -0.028441014 -0.0045205913 -0.0096882032 -0.071114247 -338.4927 0 1726100 -338.4927 -338.4927 -0.017750862 -0.015470615 -0.016500484 -0.021281486 -338.4927 0 1726200 -338.4927 -338.4927 -0.0060002756 -0.010797228 -0.028820681 0.021617082 -338.4927 0 1726300 -338.4927 -338.4927 -0.004077151 -0.0031985972 -0.0036623364 -0.0053705196 -338.4927 0 1726400 -338.4927 -338.4927 -1.723282e-05 0.0014375284 -0.0015212923 3.206548e-05 -338.4927 0 1726478 -338.4927 -338.4927 1.718309e-05 -0.00019541376 -3.2733524e-06 0.00025023639 -338.4927 0 Loop time of 31.6302 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.492509583 -338.492698974 -338.492698974 Force two-norm initial, final = 0.25445 3.80321e-07 Force max component initial, final = 0.188307 2.97367e-07 Final line search alpha, max atom move = 1 2.97367e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.319 | 29.319 | 29.319 | 0.0 | 92.69 Neigh | 0.33837 | 0.33837 | 0.33837 | 0.0 | 1.07 Comm | 0.42893 | 0.42893 | 0.42893 | 0.0 | 1.36 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.01 Other | | 1.541 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726478 -338.48471 -338.48471 9.1905034 -40.333639 16.43611 51.469039 -338.48471 0 1726500 -338.48473 -338.48473 -1.260101 -1.7770748 -2.827021 0.8237928 -338.48473 0 1726600 -338.48474 -338.48474 0.51946966 0.030785705 1.1009217 0.42670156 -338.48474 0 1726700 -338.48474 -338.48474 -0.12801615 0.026640295 -0.5284795 0.11779075 -338.48474 0 1726800 -338.48474 -338.48474 0.12346021 0.026809418 0.10865569 0.23491552 -338.48474 0 1726900 -338.48474 -338.48474 -0.0050000276 -0.0049064079 -0.0042629797 -0.0058306952 -338.48474 0 1727000 -338.48474 -338.48474 0.0028885902 0.0015138132 0.00088890912 0.0062630484 -338.48474 0 1727100 -338.48474 -338.48474 -0.00042933186 -0.00083201889 -0.00078141973 0.00032544305 -338.48474 0 1727200 -338.48474 -338.48474 8.8966403e-06 -0.00050581392 0.00053804986 -5.5460226e-06 -338.48474 0 1727300 -338.48474 -338.48474 -6.3984596e-07 2.6689728e-07 -1.7576558e-06 -4.2877941e-07 -338.48474 0 1727400 -338.48474 -338.48474 -7.5937683e-09 -2.9701278e-09 -3.1126429e-08 1.1315252e-08 -338.48474 0 1727458 -338.48474 -338.48474 -9.9909157e-09 -2.0538681e-08 1.165251e-08 -2.1086576e-08 -338.48474 0 Loop time of 35.6374 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.484711536 -338.484737425 -338.484737425 Force two-norm initial, final = 0.0827929 3.96111e-11 Force max component initial, final = 0.0611686 2.50601e-11 Final line search alpha, max atom move = 1 2.50601e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.14 | 33.14 | 33.14 | 0.0 | 92.99 Neigh | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.47 Comm | 0.65911 | 0.65911 | 0.65911 | 0.0 | 1.85 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.00 Modify | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.06 Other | | 1.645 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1727458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727458 -338.49363 -338.49363 -11.3739 43.386987 -20.072131 -57.436556 -338.49363 0 1727500 -338.49366 -338.49366 -1.0868186 0.62301228 -2.0277679 -1.8557002 -338.49366 0 1727600 -338.49366 -338.49366 -0.66326728 0.25861357 -0.54221649 -1.7061989 -338.49366 0 1727700 -338.49366 -338.49366 -0.020754821 -0.31784437 0.67804546 -0.42246555 -338.49366 0 1727800 -338.49366 -338.49366 0.26940092 0.32774015 0.43549992 0.044962683 -338.49366 0 1727900 -338.49366 -338.49366 -0.027299479 -0.025121925 -0.0074979353 -0.049278576 -338.49366 0 1728000 -338.49366 -338.49366 0.0060094313 0.068704357 0.014213029 -0.064889091 -338.49366 0 1728100 -338.49366 -338.49366 -0.0018211173 0.0021790562 0.0013329584 -0.0089753666 -338.49366 0 1728174 -338.49366 -338.49366 0.0011186857 0.0045835145 -0.0024714458 0.0012439883 -338.49366 0 Loop time of 26.2621 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.493627114 -338.493657637 -338.493657637 Force two-norm initial, final = 0.0916623 6.4134e-06 Force max component initial, final = 0.0682617 5.4471e-06 Final line search alpha, max atom move = 1 5.4471e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.425 | 24.425 | 24.425 | 0.0 | 93.00 Neigh | 0.17357 | 0.17357 | 0.17357 | 0.0 | 0.66 Comm | 0.57085 | 0.57085 | 0.57085 | 0.0 | 2.17 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.08 Modify | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.01 Other | | 1.07 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1728174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728174 -338.51879 -338.51879 -33.012441 123.4754 -57.75699 -164.75573 -338.51879 0 1728200 -338.51897 -338.51897 1.0785332 4.8276518 2.5144712 -4.1065234 -338.51897 0 1728300 -338.51899 -338.51899 -1.4682168 1.6199608 0.7512856 -6.7758968 -338.51899 0 1728400 -338.51899 -338.51899 0.33101549 0.091744812 0.38847576 0.51282591 -338.51899 0 1728500 -338.51899 -338.51899 0.10582914 0.099366774 0.1074885 0.11063214 -338.51899 0 1728560 -338.51899 -338.51899 -0.011990671 -0.014205714 -0.010122457 -0.011643843 -338.51899 0 Loop time of 14.9612 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.518788656 -338.518992079 -338.518992079 Force two-norm initial, final = 0.260575 3.39073e-05 Force max component initial, final = 0.195804 1.68802e-05 Final line search alpha, max atom move = 1 1.68802e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 88.33 Neigh | 0.80662 | 0.80662 | 0.80662 | 0.0 | 5.39 Comm | 0.35457 | 0.35457 | 0.35457 | 0.0 | 2.37 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.14 Other | | 0.5638 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728560 -338.55883 -338.55883 -50.763834 200.24783 -92.226019 -260.31332 -338.55883 0 1728600 -338.5593 -338.5593 5.8003011 1.8435529 8.6499485 6.907402 -338.5593 0 1728700 -338.55933 -338.55933 -4.3334391 -1.4969416 -1.1242417 -10.379134 -338.55933 0 1728800 -338.55933 -338.55933 -0.89947824 0.13629553 -1.5713648 -1.2633654 -338.55933 0 1728900 -338.55933 -338.55933 -0.15321669 1.060202 0.072372587 -1.5922246 -338.55933 0 1729000 -338.55933 -338.55933 -0.20747947 -0.66465183 -0.27166381 0.31387724 -338.55933 0 1729100 -338.55933 -338.55933 0.014370827 -0.044697525 -0.0129891 0.10079911 -338.55933 0 1729200 -338.55933 -338.55933 -0.0046905259 -0.014719334 -0.024169451 0.024817206 -338.55933 0 1729300 -338.55933 -338.55933 0.028900378 -0.0063279343 0.034606965 0.058422103 -338.55933 0 1729400 -338.55933 -338.55933 3.7075432e-06 0.00061587935 -0.00063393599 2.9179273e-05 -338.55933 0 1729500 -338.55933 -338.55933 -0.00060007397 -0.0011801199 -0.00029887802 -0.00032122401 -338.55933 0 1729600 -338.55933 -338.55933 -4.4242673e-06 0.00062797975 -0.00071712268 7.5870124e-05 -338.55933 0 1729700 -338.55933 -338.55933 -1.7693938e-08 5.0051016e-08 2.5647533e-08 -1.2878036e-07 -338.55933 0 1729711 -338.55933 -338.55933 -3.3159206e-07 -4.8074234e-08 -4.8113854e-07 -4.655634e-07 -338.55933 0 Loop time of 42.577 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.55883029 -338.559334598 -338.559334598 Force two-norm initial, final = 0.41529 8.96495e-10 Force max component initial, final = 0.309353 5.71784e-10 Final line search alpha, max atom move = 1 5.71784e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.076 | 39.076 | 39.076 | 0.0 | 91.78 Neigh | 0.7584 | 0.7584 | 0.7584 | 0.0 | 1.78 Comm | 0.75898 | 0.75898 | 0.75898 | 0.0 | 1.78 Output | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.00 Modify | 0.039642 | 0.039642 | 0.039642 | 0.0 | 0.09 Other | | 1.943 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729711 -338.61141 -338.61141 -65.236009 265.8026 -124.53171 -336.97892 -338.61141 0 1729800 -338.61226 -338.61226 3.4528655 8.6252887 6.4015728 -4.668265 -338.61226 0 1729900 -338.61227 -338.61227 0.81153818 3.8940538 -1.5278915 0.068452272 -338.61227 0 1730000 -338.61228 -338.61228 -1.1782564 -0.82506682 -1.9138508 -0.79585142 -338.61228 0 1730100 -338.61228 -338.61228 -0.11423866 -0.11834594 0.088187728 -0.31255778 -338.61228 0 1730200 -338.61228 -338.61228 -0.14511477 -0.082453725 -0.033986742 -0.31890384 -338.61228 0 1730300 -338.61228 -338.61228 -0.10336071 -0.12219339 -0.12066505 -0.067223677 -338.61228 0 1730400 -338.61228 -338.61228 -0.034970406 -0.049413272 -0.043500527 -0.011997419 -338.61228 0 1730500 -338.61228 -338.61228 -0.0049908484 -0.0011110659 0.0042673756 -0.018128855 -338.61228 0 1730600 -338.61228 -338.61228 0.012869407 0.015723808 0.017027305 0.0058571089 -338.61228 0 1730688 -338.61228 -338.61228 0.0012821382 0.00096627464 0.001064935 0.0018152049 -338.61228 0 Loop time of 36.7532 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.611411441 -338.612275231 -338.612275231 Force two-norm initial, final = 0.543838 3.64086e-06 Force max component initial, final = 0.400429 2.1572e-06 Final line search alpha, max atom move = 1 2.1572e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.174 | 33.174 | 33.174 | 0.0 | 90.26 Neigh | 1.1726 | 1.1726 | 1.1726 | 0.0 | 3.19 Comm | 0.89697 | 0.89697 | 0.89697 | 0.0 | 2.44 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.01 Other | | 1.507 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730688 -338.67308 -338.67308 -76.557947 318.78952 -154.76345 -393.69991 -338.67308 0 1730700 -338.67404 -338.67404 9.1854404 -20.60995 9.3416775 38.824594 -338.67404 0 1730800 -338.67427 -338.67427 0.21670583 0.041788369 -3.0706492 3.6789784 -338.67427 0 1730900 -338.67428 -338.67428 2.1806927 2.6273745 1.6402063 2.2744974 -338.67428 0 1731000 -338.67428 -338.67428 0.99581695 0.25737093 1.3489242 1.3811557 -338.67428 0 1731100 -338.67428 -338.67428 0.072641392 -0.026326559 0.018143669 0.22610707 -338.67428 0 1731200 -338.67428 -338.67428 -0.1716327 -0.049797885 -0.036312553 -0.42878767 -338.67428 0 1731300 -338.67428 -338.67428 0.048977516 0.062222855 0.068415144 0.016294551 -338.67428 0 1731400 -338.67428 -338.67428 -0.00038540879 -0.00038615218 -0.00038478248 -0.00038529172 -338.67428 0 1731500 -338.67428 -338.67428 2.0379467e-07 3.0345073e-07 2.1615192e-07 9.1781349e-08 -338.67428 0 1731600 -338.67428 -338.67428 1.3717279e-09 -9.6362533e-10 -9.832546e-10 6.0620638e-09 -338.67428 0 1731700 -338.67428 -338.67428 -9.1371227e-10 -4.2315685e-09 -1.7758885e-09 3.2663202e-09 -338.67428 0 Loop time of 37.4656 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.673084879 -338.674279948 -338.674279948 Force two-norm initial, final = 0.644035 7.38746e-12 Force max component initial, final = 0.467781 5.02582e-12 Final line search alpha, max atom move = 1 5.02582e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.548 | 34.548 | 34.548 | 0.0 | 92.21 Neigh | 0.54306 | 0.54306 | 0.54306 | 0.0 | 1.45 Comm | 0.69688 | 0.69688 | 0.69688 | 0.0 | 1.86 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.06 Other | | 1.654 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731700 -338.73923 -338.73923 -81.744764 353.33849 -180.89003 -417.68275 -338.73923 0 1731800 -338.74061 -338.74061 2.0408107 -1.1574529 -0.073524645 7.3534095 -338.74061 0 1731900 -338.74062 -338.74062 -0.10751729 0.42003678 -0.133726 -0.60886264 -338.74062 0 1732000 -338.74062 -338.74062 0.079143038 0.10112282 -0.50640272 0.64270901 -338.74062 0 1732100 -338.74062 -338.74062 -0.028787764 -0.020917773 0.0061851159 -0.071630634 -338.74062 0 1732200 -338.74062 -338.74062 -0.012047303 -0.030075344 -0.016011648 0.0099450836 -338.74062 0 1732300 -338.74062 -338.74062 0.00076770484 -0.00045040607 0.00080384884 0.0019496718 -338.74062 0 1732400 -338.74062 -338.74062 0.00041168583 0.0003681068 0.00067062189 0.00019632879 -338.74062 0 1732437 -338.74062 -338.74062 4.7619632e-05 3.0028112e-05 6.0272732e-05 5.2558052e-05 -338.74062 0 Loop time of 27.3889 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.739231317 -338.74061554 -338.74061554 Force two-norm initial, final = 0.699913 1.10024e-07 Force max component initial, final = 0.496218 7.16102e-08 Final line search alpha, max atom move = 1 7.16102e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.153 | 25.153 | 25.153 | 0.0 | 91.84 Neigh | 0.48403 | 0.48403 | 0.48403 | 0.0 | 1.77 Comm | 0.564 | 0.564 | 0.564 | 0.0 | 2.06 Output | 0.016708 | 0.016708 | 0.016708 | 0.0 | 0.06 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.169 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1732437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732437 -338.80402 -338.80402 -79.938036 368.56331 -201.26651 -407.11091 -338.80402 0 1732500 -338.8053 -338.8053 5.3409594 3.4196675 4.7305837 7.8726268 -338.8053 0 1732600 -338.80537 -338.80537 6.993354 16.753316 4.7196179 -0.49287157 -338.80537 0 1732700 -338.80537 -338.80537 0.084196813 -0.91166507 -0.90602885 2.0702844 -338.80537 0 1732800 -338.80537 -338.80537 -0.19772015 -0.15502731 -0.2711406 -0.16699252 -338.80537 0 1732900 -338.80537 -338.80537 -0.27813704 -0.67765451 0.035989368 -0.19274597 -338.80537 0 1733000 -338.80537 -338.80537 0.013173705 0.032059781 -0.0010510996 0.008512433 -338.80537 0 1733100 -338.80537 -338.80537 0.052044413 0.025225826 0.090916591 0.039990821 -338.80537 0 1733200 -338.80537 -338.80537 0.0069369429 0.021266424 0.0082570757 -0.0087126707 -338.80537 0 1733300 -338.80537 -338.80537 0.00049027189 0.0012387263 0.00029572937 -6.3640025e-05 -338.80537 0 1733385 -338.80537 -338.80537 -5.9014395e-05 -5.216587e-05 -0.00014852383 2.3646516e-05 -338.80537 0 Loop time of 35.8295 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.804016059 -338.805369362 -338.805369362 Force two-norm initial, final = 0.709186 2.66957e-07 Force max component initial, final = 0.483598 1.76447e-07 Final line search alpha, max atom move = 1 1.76447e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.444 | 32.444 | 32.444 | 0.0 | 90.55 Neigh | 1.1762 | 1.1762 | 1.1762 | 0.0 | 3.28 Comm | 0.64241 | 0.64241 | 0.64241 | 0.0 | 1.79 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.06 Other | | 1.544 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733385 -338.8606 -338.8606 -68.266967 359.50719 -212.67108 -351.63701 -338.8606 0 1733400 -338.86146 -338.86146 -11.359564 -37.896663 13.531414 -9.7134427 -338.86146 0 1733500 -338.86166 -338.86166 -5.1824562 -2.9767305 -5.0054012 -7.565237 -338.86166 0 1733600 -338.86166 -338.86166 -0.40877775 -0.29598289 0.32956856 -1.2599189 -338.86166 0 1733700 -338.86167 -338.86167 0.086255187 0.23253602 0.36913014 -0.3429006 -338.86167 0 1733800 -338.86167 -338.86167 0.12177658 0.11248264 0.1147995 0.13804759 -338.86167 0 1733900 -338.86167 -338.86167 -0.041633695 -0.13687103 -0.13672079 0.14869073 -338.86167 0 1734000 -338.86167 -338.86167 0.061195126 0.042002073 0.046920783 0.094662521 -338.86167 0 1734100 -338.86167 -338.86167 0.00070525612 -0.0055231343 0.0094896455 -0.0018507428 -338.86167 0 1734200 -338.86167 -338.86167 -9.3623769e-05 -8.2812087e-05 -7.5978651e-05 -0.00012208057 -338.86167 0 1734300 -338.86167 -338.86167 -2.0942296e-07 -4.5851643e-07 -7.3436035e-07 5.6460791e-07 -338.86167 0 1734400 -338.86167 -338.86167 2.7401006e-08 4.5280371e-08 -1.006079e-08 4.6983437e-08 -338.86167 0 1734500 -338.86167 -338.86167 5.5930728e-09 -4.4280765e-09 1.8669209e-09 1.9340374e-08 -338.86167 0 1734504 -338.86167 -338.86167 1.222041e-09 -9.1371686e-09 -5.2603746e-09 1.8063666e-08 -338.86167 0 Loop time of 41.4716 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.860604545 -338.861665105 -338.861665105 Force two-norm initial, final = 0.660284 2.55107e-11 Force max component initial, final = 0.426993 2.14572e-11 Final line search alpha, max atom move = 1 2.14572e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.517 | 38.517 | 38.517 | 0.0 | 92.88 Neigh | 0.45946 | 0.45946 | 0.45946 | 0.0 | 1.11 Comm | 0.7455 | 0.7455 | 0.7455 | 0.0 | 1.80 Output | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.04 Modify | 0.002996 | 0.002996 | 0.002996 | 0.0 | 0.01 Other | | 1.73 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1734504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734504 -338.90167 -338.90167 -49.332356 322.78538 -215.22295 -255.5595 -338.90167 0 1734600 -338.90228 -338.90228 0.85017235 8.2882829 -2.6053214 -3.1324445 -338.90228 0 1734700 -338.90228 -338.90228 1.0138011 1.0559201 -0.26731197 2.2527951 -338.90228 0 1734800 -338.90228 -338.90228 0.1734714 0.10621473 -0.64177998 1.0559794 -338.90228 0 1734900 -338.90228 -338.90228 0.026340181 0.0084402334 0.012380847 0.058199462 -338.90228 0 1734965 -338.90228 -338.90228 0.052256475 0.047181805 0.087637864 0.021949757 -338.90228 0 Loop time of 17.6029 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901671012 -338.902279784 -338.902279784 Force two-norm initial, final = 0.559144 0.000170092 Force max component initial, final = 0.383339 0.000104095 Final line search alpha, max atom move = 1 0.000104095 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.042 | 16.042 | 16.042 | 0.0 | 91.14 Neigh | 0.5564 | 0.5564 | 0.5564 | 0.0 | 3.16 Comm | 0.22129 | 0.22129 | 0.22129 | 0.0 | 1.26 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.01 Other | | 0.7813 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 1734965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734965 -338.92036 -338.92036 -19.104051 263.12267 -206.8924 -113.54242 -338.92036 0 1735000 -338.92055 -338.92055 -0.82814314 0.51037643 -1.2082477 -1.7865582 -338.92055 0 1735100 -338.92056 -338.92056 -0.90158864 -1.3580671 -1.1191824 -0.22751638 -338.92056 0 1735200 -338.92056 -338.92056 -0.65137866 -1.1292682 -0.22724229 -0.59762555 -338.92056 0 1735300 -338.92056 -338.92056 0.077819716 0.12904264 0.03736976 0.067046747 -338.92056 0 1735400 -338.92056 -338.92056 0.02903907 0.0050446493 0.13683303 -0.05476047 -338.92056 0 1735500 -338.92056 -338.92056 0.05192964 0.08575581 0.045326224 0.024706885 -338.92056 0 1735600 -338.92056 -338.92056 -0.012211922 -0.021309298 -0.042713459 0.02738699 -338.92056 0 1735700 -338.92056 -338.92056 -0.00023337309 -0.0025344162 0.0023306962 -0.00049639919 -338.92056 0 1735800 -338.92056 -338.92056 -5.9852023e-07 -4.2591622e-08 -1.0858772e-06 -6.6709187e-07 -338.92056 0 1735816 -338.92056 -338.92056 -6.7642104e-08 -3.4342028e-07 -4.6713854e-07 6.0763251e-07 -338.92056 0 Loop time of 31.3568 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920362004 -338.920556192 -338.920556192 Force two-norm initial, final = 0.422034 1.71551e-09 Force max component initial, final = 0.312461 7.21592e-10 Final line search alpha, max atom move = 1 7.21592e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.942 | 28.942 | 28.942 | 0.0 | 92.30 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.36 Comm | 0.63274 | 0.63274 | 0.63274 | 0.0 | 2.02 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.07 Other | | 1.646 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1735816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735816 -338.9115 -338.9115 12.34614 176.14352 -193.58709 54.481996 -338.9115 0 1735900 -338.91158 -338.91158 0.86353659 0.35602117 1.1953938 1.0391947 -338.91158 0 1736000 -338.91159 -338.91159 -1.0900023 0.1342738 -2.9594652 -0.44481549 -338.91159 0 1736100 -338.91159 -338.91159 -0.15892112 -0.31240557 0.095639859 -0.25999764 -338.91159 0 1736200 -338.91159 -338.91159 0.025551934 0.035804788 -0.00047727798 0.041328293 -338.91159 0 1736300 -338.91159 -338.91159 0.053375133 0.19922522 -0.04188029 0.002780474 -338.91159 0 1736400 -338.91159 -338.91159 0.020751205 0.052682715 -0.02046155 0.03003245 -338.91159 0 1736500 -338.91159 -338.91159 0.031402445 0.040108361 -0.038218469 0.092317444 -338.91159 0 1736528 -338.91159 -338.91159 0.00021350184 0.088300802 0.011492913 -0.099153209 -338.91159 0 Loop time of 26.3504 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.911503836 -338.911585793 -338.911585793 Force two-norm initial, final = 0.318564 0.000161331 Force max component initial, final = 0.229877 0.000117739 Final line search alpha, max atom move = 1 0.000117739 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.541 | 24.541 | 24.541 | 0.0 | 93.13 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.38 Comm | 0.45465 | 0.45465 | 0.45465 | 0.0 | 1.73 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.16 Other | | 1.211 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1736528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736528 -338.87281 -338.87281 48.970588 73.965975 -168.68383 241.62962 -338.87281 0 1736600 -338.87328 -338.87328 8.2984314 24.01658 -21.260526 22.13924 -338.87328 0 1736700 -338.87329 -338.87329 0.89039446 -0.32609844 -0.12400618 3.121288 -338.87329 0 1736800 -338.87329 -338.87329 0.016432563 -0.0020385588 -0.10840981 0.15974606 -338.87329 0 1736900 -338.87329 -338.87329 0.0081080594 0.011056563 0.010469744 0.0027978704 -338.87329 0 1736976 -338.87329 -338.87329 0.0060281447 0.0062850388 0.0080947846 0.0037046106 -338.87329 0 Loop time of 16.7788 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872811351 -338.873289133 -338.873289133 Force two-norm initial, final = 0.371315 2.14049e-05 Force max component initial, final = 0.28693 9.61444e-06 Final line search alpha, max atom move = 1 9.61444e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 91.47 Neigh | 0.43323 | 0.43323 | 0.43323 | 0.0 | 2.58 Comm | 0.18745 | 0.18745 | 0.18745 | 0.0 | 1.12 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.041904 | 0.041904 | 0.041904 | 0.0 | 0.25 Other | | 0.7681 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 30 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 : 1736976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736976 -338.80559 -338.80559 81.816591 -33.861032 -143.52692 422.83773 -338.80559 0 1737000 -338.8068 -338.8068 -24.292846 12.983149 -61.998038 -23.863648 -338.8068 0 1737100 -338.80693 -338.80693 -3.9775241 11.844238 -25.781256 2.0044453 -338.80693 0 1737200 -338.80696 -338.80696 -0.3011704 0.044509335 -0.39960397 -0.54841657 -338.80696 0 1737300 -338.80696 -338.80696 0.033400438 1.1322538 -0.20903877 -0.82301369 -338.80696 0 1737400 -338.80696 -338.80696 0.13197867 0.36632414 0.035514305 -0.0059024383 -338.80696 0 1737500 -338.80696 -338.80696 0.13511386 0.28899754 0.084659906 0.031684133 -338.80696 0 1737600 -338.80696 -338.80696 0.12517435 -0.012463366 0.17441368 0.21357273 -338.80696 0 1737700 -338.80696 -338.80696 -0.0083562686 -0.011232753 -0.0032453399 -0.010590713 -338.80696 0 1737800 -338.80696 -338.80696 0.00065269149 0.00054690458 9.7669412e-05 0.0013135005 -338.80696 0 1737900 -338.80696 -338.80696 -2.7132791e-05 -1.4847095e-05 -5.0099971e-05 -1.6451309e-05 -338.80696 0 1738000 -338.80696 -338.80696 -2.1590229e-06 -9.2492823e-07 3.0315761e-06 -8.5837166e-06 -338.80696 0 1738100 -338.80696 -338.80696 2.5758713e-07 2.5841657e-06 -2.0708469e-06 2.5944257e-07 -338.80696 0 1738189 -338.80696 -338.80696 -1.7841276e-08 -2.46845e-08 2.4533412e-09 -3.1292669e-08 -338.80696 0 Loop time of 45.9762 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.805593629 -338.806959113 -338.806959113 Force two-norm initial, final = 0.553029 4.97618e-11 Force max component initial, final = 0.502146 3.71565e-11 Final line search alpha, max atom move = 1 3.71565e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.619 | 41.619 | 41.619 | 0.0 | 90.52 Neigh | 1.6118 | 1.6118 | 1.6118 | 0.0 | 3.51 Comm | 0.85918 | 0.85918 | 0.85918 | 0.0 | 1.87 Output | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.00 Modify | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 0.01 Other | | 1.882 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 127 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 : 1738189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738189 -338.7144 -338.7144 113.02642 -134.2233 -112.79321 586.09577 -338.7144 0 1738200 -338.71635 -338.71635 -125.9131 -91.009109 -29.619409 -257.11079 -338.71635 0 1738300 -338.71691 -338.71691 5.8288458 -3.967161 25.756518 -4.3028193 -338.71691 0 1738400 -338.71692 -338.71692 0.07463296 0.48619449 -0.31257467 0.050279056 -338.71692 0 1738500 -338.71692 -338.71692 0.78274928 0.87914694 1.267185 0.20191595 -338.71692 0 1738600 -338.71692 -338.71692 -0.00054105073 0.00016409179 -0.0046790009 0.0028917569 -338.71692 0 1738685 -338.71692 -338.71692 -0.0017980675 -0.00012077721 -0.008897703 0.0036242778 -338.71692 0 Loop time of 19.0787 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.714400097 -338.71692181 -338.71692181 Force two-norm initial, final = 0.755676 1.42287e-05 Force max component initial, final = 0.696107 1.05699e-05 Final line search alpha, max atom move = 1 1.05699e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.998 | 16.998 | 16.998 | 0.0 | 89.09 Neigh | 0.87362 | 0.87362 | 0.87362 | 0.0 | 4.58 Comm | 0.42333 | 0.42333 | 0.42333 | 0.0 | 2.22 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.7823 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1738685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738685 -338.60604 -338.60604 137.94928 -215.60442 -82.490609 711.94288 -338.60604 0 1738700 -338.60914 -338.60914 -122.154 -105.40738 -11.855549 -249.19906 -338.60914 0 1738800 -338.60963 -338.60963 2.3848934 -7.3834128 6.8137383 7.7243546 -338.60963 0 1738900 -338.60963 -338.60963 -0.034274885 -1.0516443 -1.9262419 2.8750616 -338.60963 0 1739000 -338.60964 -338.60964 -0.32946003 -0.71696434 -0.3452363 0.073820554 -338.60964 0 1739100 -338.60964 -338.60964 0.055936393 0.17058447 0.050742344 -0.053517633 -338.60964 0 1739200 -338.60964 -338.60964 -0.10859061 -0.025470711 -0.13869319 -0.16160793 -338.60964 0 1739300 -338.60964 -338.60964 -0.0030491975 -0.00040059573 -0.0038082612 -0.0049387354 -338.60964 0 1739400 -338.60964 -338.60964 3.4264573e-07 2.6625525e-06 -3.230861e-06 1.5962457e-06 -338.60964 0 1739500 -338.60964 -338.60964 -8.0100392e-08 -5.3003374e-09 -4.3065217e-08 -1.9193562e-07 -338.60964 0 1739506 -338.60964 -338.60964 3.3545693e-08 7.3616522e-08 -1.6900801e-08 4.3921359e-08 -338.60964 0 Loop time of 30.87 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.606039034 -338.609635361 -338.609635361 Force two-norm initial, final = 0.923456 1.13529e-10 Force max component initial, final = 0.845714 8.74866e-11 Final line search alpha, max atom move = 1 8.74866e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.151 | 28.151 | 28.151 | 0.0 | 91.19 Neigh | 0.70626 | 0.70626 | 0.70626 | 0.0 | 2.29 Comm | 0.63249 | 0.63249 | 0.63249 | 0.0 | 2.05 Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 Modify | 0.018564 | 0.018564 | 0.018564 | 0.0 | 0.06 Other | | 1.361 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1739506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739506 -338.48815 -338.48815 151.08593 -279.30988 -57.152024 789.7197 -338.48815 0 1739600 -338.4924 -338.4924 -2.5284914 -0.22429484 -2.3169708 -5.0442087 -338.4924 0 1739700 -338.49244 -338.49244 0.26633467 -10.84761 0.76252589 10.884088 -338.49244 0 1739800 -338.49244 -338.49244 1.4551605 -0.70293978 1.8141032 3.2543181 -338.49244 0 1739900 -338.49244 -338.49244 -0.23523146 -1.7376106 0.88922538 0.1426908 -338.49244 0 1740000 -338.49244 -338.49244 -0.041840797 -0.02322517 -0.078482595 -0.023814625 -338.49244 0 1740100 -338.49244 -338.49244 -2.8355105e-05 0.0031472253 -0.0015986724 -0.0016336182 -338.49244 0 1740200 -338.49244 -338.49244 0.00021287091 -0.00035562136 0.00083871811 0.00015551597 -338.49244 0 1740300 -338.49244 -338.49244 4.7059596e-08 2.8037481e-07 -1.6347787e-07 2.4281851e-08 -338.49244 0 1740400 -338.49244 -338.49244 4.702174e-09 9.7508344e-09 4.4704937e-09 -1.1480603e-10 -338.49244 0 1740500 -338.49244 -338.49244 -6.110167e-10 -1.7338696e-09 -3.9797808e-09 3.8806002e-09 -338.49244 0 1740573 -338.49244 -338.49244 -3.1590453e-10 -6.4936421e-11 -2.0527772e-09 1.17e-09 -338.49244 0 Loop time of 40.2064 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.488147415 -338.492437717 -338.492437717 Force two-norm initial, final = 1.0347 3.07838e-12 Force max component initial, final = 0.938299 2.43944e-12 Final line search alpha, max atom move = 1 2.43944e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 90.96 Neigh | 0.96805 | 0.96805 | 0.96805 | 0.0 | 2.41 Comm | 0.7367 | 0.7367 | 0.7367 | 0.0 | 1.83 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.023216 | 0.023216 | 0.023216 | 0.0 | 0.06 Other | | 1.905 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1740573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740573 -338.36804 -338.36804 156.75632 -315.6231 -35.876909 821.76896 -338.36804 0 1740600 -338.37217 -338.37217 -48.833308 -23.408925 -81.796637 -41.294363 -338.37217 0 1740700 -338.37253 -338.37253 8.2711905 19.204307 2.7902399 2.8190248 -338.37253 0 1740800 -338.37254 -338.37254 -2.2679225 -3.8207677 -0.78768571 -2.195314 -338.37254 0 1740900 -338.37254 -338.37254 0.63176901 1.362035 1.2032115 -0.66993949 -338.37254 0 1741000 -338.37254 -338.37254 -0.13036343 -0.104824 -0.42097032 0.13470402 -338.37254 0 1741100 -338.37254 -338.37254 -0.037519177 -0.046738401 0.046774107 -0.11259324 -338.37254 0 1741200 -338.37254 -338.37254 -0.00211849 -0.0067771739 0.0019136553 -0.0014919513 -338.37254 0 1741238 -338.37254 -338.37254 8.2087337e-05 0.0005056185 -0.0008698064 0.00061044991 -338.37254 0 Loop time of 25.3285 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.368041115 -338.372537595 -338.372537595 Force two-norm initial, final = 1.08451 1.45421e-06 Force max component initial, final = 0.976605 1.03387e-06 Final line search alpha, max atom move = 1 1.03387e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.185 | 23.185 | 23.185 | 0.0 | 91.54 Neigh | 0.77483 | 0.77483 | 0.77483 | 0.0 | 3.06 Comm | 0.36847 | 0.36847 | 0.36847 | 0.0 | 1.45 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.15 Other | | 0.9613 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741238 -338.25207 -338.25207 154.33518 -326.04595 -18.270599 807.3221 -338.25207 0 1741300 -338.25619 -338.25619 -38.733501 -21.154727 -35.446761 -59.599014 -338.25619 0 1741400 -338.2563 -338.2563 1.135687 2.1724502 1.1839959 0.050614917 -338.2563 0 1741500 -338.2563 -338.2563 0.79242196 1.2817343 -0.19496491 1.2904965 -338.2563 0 1741600 -338.2563 -338.2563 -1.223023 -0.30642507 -1.4148253 -1.9478188 -338.2563 0 1741700 -338.2563 -338.2563 0.0021053069 0.0026633479 -0.0070287638 0.010681337 -338.2563 0 1741800 -338.2563 -338.2563 -0.0067981216 -0.0041946031 -0.016907733 0.00070797146 -338.2563 0 1741900 -338.2563 -338.2563 -0.0020351066 -0.0010970032 -0.0012170218 -0.0037912949 -338.2563 0 1742000 -338.2563 -338.2563 -9.4840728e-06 0.00013445426 6.5648586e-05 -0.00022855506 -338.2563 0 1742100 -338.2563 -338.2563 -4.5468545e-08 -1.8604021e-08 -5.8538258e-08 -5.9263357e-08 -338.2563 0 1742150 -338.2563 -338.2563 1.6433035e-08 2.9736493e-08 1.3878873e-08 5.6837401e-09 -338.2563 0 Loop time of 33.9564 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.252069111 -338.256300174 -338.256300174 Force two-norm initial, final = 1.07114 3.97999e-11 Force max component initial, final = 0.959672 3.53664e-11 Final line search alpha, max atom move = 1 3.53664e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.107 | 31.107 | 31.107 | 0.0 | 91.61 Neigh | 0.62626 | 0.62626 | 0.62626 | 0.0 | 1.84 Comm | 0.68119 | 0.68119 | 0.68119 | 0.0 | 2.01 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 0.01 Other | | 1.539 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 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 : 1742150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742150 -338.14539 -338.14539 143.13959 -316.41473 -8.35603 754.18954 -338.14539 0 1742200 -338.1489 -338.1489 -60.966162 -89.312516 -42.590075 -50.995893 -338.1489 0 1742300 -338.14899 -338.14899 -1.2270263 -3.2327989 0.34045725 -0.78873732 -338.14899 0 1742400 -338.14899 -338.14899 1.956035 4.7963116 -2.3522151 3.4240084 -338.14899 0 1742500 -338.14899 -338.14899 0.26217416 1.5980902 -1.4533565 0.64178875 -338.14899 0 1742600 -338.14899 -338.14899 -0.085721082 0.047676735 -0.4009235 0.096083517 -338.14899 0 1742700 -338.14899 -338.14899 0.020276414 -0.04474025 0.12794148 -0.022371993 -338.14899 0 1742800 -338.14899 -338.14899 0.0024515188 -0.045040385 0.022297716 0.030097225 -338.14899 0 1742900 -338.14899 -338.14899 0.0060123758 0.0026332237 0.0043032903 0.011100613 -338.14899 0 1742913 -338.14899 -338.14899 -0.00080944896 -0.0021491081 -0.00078394608 0.00050470726 -338.14899 0 Loop time of 28.8402 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.145390682 -338.148994686 -338.148994686 Force two-norm initial, final = 1.00525 4.41777e-06 Force max component initial, final = 0.896737 2.55654e-06 Final line search alpha, max atom move = 1 2.55654e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.33 | 26.33 | 26.33 | 0.0 | 91.30 Neigh | 0.95489 | 0.95489 | 0.95489 | 0.0 | 3.31 Comm | 0.34997 | 0.34997 | 0.34997 | 0.0 | 1.21 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.01 Other | | 1.203 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 1742913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742913 -338.05191 -338.05191 125.81947 -288.97409 -1.2654816 667.69799 -338.05191 0 1743000 -338.05466 -338.05466 -2.3215382 -22.66181 19.743071 -4.045875 -338.05466 0 1743100 -338.05469 -338.05469 -0.47277669 0.33230356 -1.2195188 -0.53111485 -338.05469 0 1743200 -338.05469 -338.05469 -0.87650268 -0.76976551 -0.61146584 -1.2482767 -338.05469 0 1743300 -338.05469 -338.05469 -0.30888838 -0.92268786 0.11853533 -0.12251262 -338.05469 0 1743400 -338.05469 -338.05469 0.61352536 0.10487285 0.64855529 1.087148 -338.05469 0 1743500 -338.05469 -338.05469 0.028169868 -0.01437587 0.01936286 0.079522614 -338.05469 0 1743600 -338.05469 -338.05469 -0.14604126 -0.067299002 -0.21853713 -0.15228766 -338.05469 0 1743700 -338.05469 -338.05469 -0.00064515307 0.057966042 -0.021840598 -0.038060903 -338.05469 0 1743800 -338.05469 -338.05469 0.0028799356 0.0061510131 0.0032455394 -0.00075674561 -338.05469 0 1743900 -338.05469 -338.05469 0.00071290657 0.0002652291 0.001353327 0.00052016361 -338.05469 0 1744000 -338.05469 -338.05469 4.4739318e-07 7.0625544e-07 2.3647915e-07 3.9944494e-07 -338.05469 0 1744100 -338.05469 -338.05469 -4.8692537e-08 -1.0210892e-07 -2.3074511e-07 1.8677642e-07 -338.05469 0 1744200 -338.05469 -338.05469 -7.831608e-10 5.0639344e-09 5.3955631e-09 -1.280898e-08 -338.05469 0 1744246 -338.05469 -338.05469 -8.3579714e-09 -1.0052088e-08 -6.7835596e-09 -8.2382661e-09 -338.05469 0 Loop time of 49.0165 on 1 procs for 1333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.051913537 -338.054693421 -338.054693421 Force two-norm initial, final = 0.893713 1.9145e-11 Force max component initial, final = 0.794087 1.19599e-11 Final line search alpha, max atom move = 1 1.19599e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.553 | 45.553 | 45.553 | 0.0 | 92.93 Neigh | 0.51092 | 0.51092 | 0.51092 | 0.0 | 1.04 Comm | 0.75021 | 0.75021 | 0.75021 | 0.0 | 1.53 Output | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.00 Modify | 0.0035241 | 0.0035241 | 0.0035241 | 0.0 | 0.01 Other | | 2.198 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 41 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 : 1744246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744246 -337.97454 -337.97454 104.1144 -245.95834 2.2209326 556.0806 -337.97454 0 1744300 -337.9764 -337.9764 2.3075362 2.8728914 -8.2051208 12.254838 -337.9764 0 1744400 -337.97645 -337.97645 -0.36799529 0.93944849 -1.5743734 -0.46906097 -337.97645 0 1744500 -337.97645 -337.97645 -0.19228456 -0.95267405 -1.6314976 2.007318 -337.97645 0 1744600 -337.97645 -337.97645 0.027700543 0.11839885 -0.022190486 -0.013106738 -337.97645 0 1744700 -337.97645 -337.97645 0.059333744 0.19334454 0.15525292 -0.17059623 -337.97645 0 1744800 -337.97645 -337.97645 0.16016377 0.25444843 0.08102008 0.14502279 -337.97645 0 1744900 -337.97645 -337.97645 0.08306779 0.14194494 0.06689581 0.040362618 -337.97645 0 1745000 -337.97645 -337.97645 0.02600498 -0.0090284376 0.005767607 0.081275772 -337.97645 0 1745100 -337.97645 -337.97645 -0.14783285 -0.20530547 -0.15864181 -0.079551265 -337.97645 0 1745200 -337.97645 -337.97645 0.0027781094 -0.0048058601 -0.018419104 0.031559292 -337.97645 0 1745300 -337.97645 -337.97645 0.023488268 0.029785308 0.070692351 -0.030012853 -337.97645 0 1745400 -337.97645 -337.97645 -0.001899741 -0.0045486587 -0.0030805876 0.0019300232 -337.97645 0 1745500 -337.97645 -337.97645 0.0014564546 0.0023049646 0.0017296786 0.00033472058 -337.97645 0 1745600 -337.97645 -337.97645 -9.7180857e-05 -9.307463e-05 -1.4342149e-06 -0.00019703373 -337.97645 0 1745651 -337.97645 -337.97645 4.8171455e-06 3.2213228e-06 -3.2744483e-05 4.3974596e-05 -337.97645 0 Loop time of 51.8207 on 1 procs for 1405 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 = -337.974540779 -337.976451396 -337.976451396 Force two-norm initial, final = 0.746701 9.01616e-08 Force max component initial, final = 0.661482 5.23044e-08 Final line search alpha, max atom move = 1 5.23044e-08 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.111 | 48.111 | 48.111 | 0.0 | 92.84 Neigh | 0.53285 | 0.53285 | 0.53285 | 0.0 | 1.03 Comm | 0.92956 | 0.92956 | 0.92956 | 0.0 | 1.79 Output | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.00 Modify | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.04 Other | | 2.226 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1745651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745651 -337.9153 -337.9153 78.549414 -193.24245 3.2258708 425.66482 -337.9153 0 1745700 -337.91637 -337.91637 4.4015458 0.49294687 2.2656116 10.446079 -337.91637 0 1745800 -337.91642 -337.91642 -0.078959231 -0.12057475 0.73529443 -0.85159737 -337.91642 0 1745900 -337.91642 -337.91642 0.49787233 0.97946698 -0.65785123 1.1720012 -337.91642 0 1746000 -337.91642 -337.91642 -0.41078594 -0.53000565 0.029884745 -0.73223691 -337.91642 0 1746100 -337.91642 -337.91642 0.12318604 0.20182583 -0.02568326 0.19341555 -337.91642 0 1746200 -337.91642 -337.91642 0.007991283 -0.00099816191 0.025125692 -0.00015368158 -337.91642 0 1746300 -337.91642 -337.91642 0.00016280992 0.00032881425 -0.00017918093 0.00033879643 -337.91642 0 1746400 -337.91642 -337.91642 5.4238945e-08 -6.2067963e-07 3.9233654e-07 3.9105993e-07 -337.91642 0 1746460 -337.91642 -337.91642 3.4919665e-08 1.8987296e-07 -1.2264268e-08 -7.2849697e-08 -337.91642 0 Loop time of 30.3503 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.915299732 -337.916421839 -337.916421839 Force two-norm initial, final = 0.574055 2.50649e-10 Force max component initial, final = 0.506438 2.25964e-10 Final line search alpha, max atom move = 1 2.25964e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.68 | 27.68 | 27.68 | 0.0 | 91.20 Neigh | 0.78696 | 0.78696 | 0.78696 | 0.0 | 2.59 Comm | 0.48971 | 0.48971 | 0.48971 | 0.0 | 1.61 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.01 Other | | 1.391 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1746460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746460 -337.87556 -337.87556 53.854565 -128.63911 3.3515408 286.85126 -337.87556 0 1746500 -337.87604 -337.87604 3.6160472 -8.6671468 12.60461 6.9106786 -337.87604 0 1746600 -337.87607 -337.87607 -2.726613 -4.1628744 -1.0528921 -2.9640724 -337.87607 0 1746700 -337.87608 -337.87608 0.53269666 1.4655676 0.40381892 -0.27129654 -337.87608 0 1746800 -337.87608 -337.87608 -0.49740925 -0.29460076 -0.8461303 -0.35149669 -337.87608 0 1746900 -337.87608 -337.87608 -0.040350291 -0.057427457 -0.033191576 -0.03043184 -337.87608 0 1747000 -337.87608 -337.87608 -0.13189197 -0.034750274 -0.058699845 -0.30222578 -337.87608 0 1747100 -337.87608 -337.87608 0.010135112 0.025127545 0.0069531379 -0.0016753473 -337.87608 0 1747200 -337.87608 -337.87608 -0.00083053679 -0.00081610404 -0.00084020818 -0.00083529815 -337.87608 0 1747300 -337.87608 -337.87608 4.4886457e-09 -3.6182894e-07 4.3164807e-07 -5.635319e-08 -337.87608 0 1747386 -337.87608 -337.87608 -6.0492873e-08 -1.0071328e-07 -1.378125e-07 5.7047159e-08 -337.87608 0 Loop time of 34.1953 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.875563822 -337.876075796 -337.876075796 Force two-norm initial, final = 0.38615 2.24222e-10 Force max component initial, final = 0.341331 1.63996e-10 Final line search alpha, max atom move = 1 1.63996e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.738 | 31.738 | 31.738 | 0.0 | 92.81 Neigh | 0.32067 | 0.32067 | 0.32067 | 0.0 | 0.94 Comm | 0.60019 | 0.60019 | 0.60019 | 0.0 | 1.76 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.022877 | 0.022877 | 0.022877 | 0.0 | 0.07 Other | | 1.513 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1747386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747386 -337.85618 -337.85618 24.906 -65.656356 1.5558247 138.81853 -337.85618 0 1747400 -337.85628 -337.85628 -5.8181794 -2.2860432 4.4987159 -19.667211 -337.85628 0 1747500 -337.8563 -337.8563 0.075241455 1.0559326 -4.5382242 3.708016 -337.8563 0 1747600 -337.85631 -337.85631 1.1509773 0.47312894 1.2637719 1.7160312 -337.85631 0 1747700 -337.85631 -337.85631 0.061201529 0.51106203 0.57080413 -0.89826157 -337.85631 0 1747800 -337.85631 -337.85631 -0.28117265 -0.22418749 -0.53670356 -0.082626895 -337.85631 0 1747900 -337.85631 -337.85631 -0.098411164 -0.25609294 -0.06793399 0.028793437 -337.85631 0 1748000 -337.85631 -337.85631 0.0094529042 0.019724013 0.10195365 -0.093318949 -337.85631 0 1748100 -337.85631 -337.85631 -0.0012008634 0.0048766606 0.015265411 -0.023744661 -337.85631 0 1748200 -337.85631 -337.85631 0.0095999654 0.0011628102 0.0062264346 0.021410651 -337.85631 0 1748300 -337.85631 -337.85631 0.0046383271 0.0051646228 0.0069970045 0.0017533542 -337.85631 0 1748400 -337.85631 -337.85631 0.00031029942 0.0014617353 0.0029454558 -0.0034762928 -337.85631 0 1748471 -337.85631 -337.85631 -0.00015597874 -0.0002158982 -2.9499236e-05 -0.0002225388 -337.85631 0 Loop time of 40.1112 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.856177806 -337.856307404 -337.856307404 Force two-norm initial, final = 0.188982 1.75178e-06 Force max component initial, final = 0.165199 3.99452e-07 Final line search alpha, max atom move = 1 3.99452e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.036 | 37.036 | 37.036 | 0.0 | 92.33 Neigh | 0.51537 | 0.51537 | 0.51537 | 0.0 | 1.28 Comm | 0.85108 | 0.85108 | 0.85108 | 0.0 | 2.12 Output | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.00 Modify | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.06 Other | | 1.685 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1748471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748471 -337.85752 -337.85752 -2.3396935 2.49723 -0.26987337 -9.2464372 -337.85752 0 1748500 -337.85753 -337.85753 0.92372745 1.6171845 0.96332574 0.19067211 -337.85753 0 1748600 -337.85753 -337.85753 1.206769 2.0640592 0.77591059 0.78033718 -337.85753 0 1748700 -337.85753 -337.85753 0.16085318 -0.19441215 0.18573736 0.49123432 -337.85753 0 1748800 -337.85753 -337.85753 -0.0034415901 0.055508666 -0.0069827615 -0.058850675 -337.85753 0 1748900 -337.85753 -337.85753 0.00016822343 -0.0023140252 -0.0053719724 0.0081906679 -337.85753 0 1748906 -337.85753 -337.85753 -0.0022194301 -0.0074512579 -0.0037184134 0.0045113811 -337.85753 0 Loop time of 15.914 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.857521484 -337.857532485 -337.857532485 Force two-norm initial, final = 0.0180568 1.41551e-05 Force max component initial, final = 0.0110041 8.86763e-06 Final line search alpha, max atom move = 1 8.86763e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.799 | 14.799 | 14.799 | 0.0 | 92.99 Neigh | 0.072518 | 0.072518 | 0.072518 | 0.0 | 0.46 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 1.25 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.842 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748906 -337.87958 -337.87958 -30.119911 68.100625 -2.2383116 -156.22205 -337.87958 0 1749000 -337.87974 -337.87974 0.37851279 0.87828443 0.73623189 -0.47897796 -337.87974 0 1749100 -337.87974 -337.87974 -0.54910346 -0.23722547 -1.3053433 -0.10474161 -337.87974 0 1749200 -337.87974 -337.87974 -0.32568954 -1.0466142 0.6087583 -0.53921276 -337.87974 0 1749300 -337.87974 -337.87974 -0.014201402 0.0065261804 -0.14106805 0.091937662 -337.87974 0 1749400 -337.87974 -337.87974 -0.080661383 -0.10889232 -0.19497498 0.061883158 -337.87974 0 1749500 -337.87974 -337.87974 -0.035023044 -0.069487112 -0.08943384 0.053851821 -337.87974 0 1749600 -337.87974 -337.87974 8.4765365e-06 0.0044950175 -0.0013065097 -0.0031630782 -337.87974 0 1749668 -337.87974 -337.87974 0.00067642114 0.0025263832 0.00035962536 -0.00085674516 -337.87974 0 Loop time of 28.0806 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.879576964 -337.87973781 -337.87973781 Force two-norm initial, final = 0.209635 3.2274e-06 Force max component initial, final = 0.185918 3.00632e-06 Final line search alpha, max atom move = 1 3.00632e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.881 | 25.881 | 25.881 | 0.0 | 92.17 Neigh | 0.37149 | 0.37149 | 0.37149 | 0.0 | 1.32 Comm | 0.40957 | 0.40957 | 0.40957 | 0.0 | 1.46 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 0.01 Other | | 1.417 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749668 -337.92189 -337.92189 -55.835787 132.79707 -3.4002773 -296.90415 -337.92189 0 1749700 -337.92241 -337.92241 6.8959176 1.197049 12.053523 7.4371808 -337.92241 0 1749800 -337.92245 -337.92245 -0.74297105 -1.6207308 -0.83887607 0.23069373 -337.92245 0 1749900 -337.92246 -337.92246 0.076909996 1.1912977 -1.1603676 0.19979986 -337.92246 0 1750000 -337.92246 -337.92246 -0.29827232 -0.79610704 0.64552697 -0.74423691 -337.92246 0 1750100 -337.92246 -337.92246 -0.00096083841 0.0044396964 -0.0089688777 0.0016466661 -337.92246 0 1750158 -337.92246 -337.92246 0.0082902478 0.011582535 0.0045209583 0.00876725 -337.92246 0 Loop time of 18.4686 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.921892608 -337.922455232 -337.922455232 Force two-norm initial, final = 0.399449 2.26172e-05 Force max component initial, final = 0.353323 1.37808e-05 Final line search alpha, max atom move = 1 1.37808e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 90.17 Neigh | 0.53072 | 0.53072 | 0.53072 | 0.0 | 2.87 Comm | 0.46922 | 0.46922 | 0.46922 | 0.0 | 2.54 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.8135 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750158 -337.98354 -337.98354 -78.565264 193.66022 -2.3523338 -427.00368 -337.98354 0 1750200 -337.98466 -337.98466 8.4858622 12.743469 7.9409633 4.7731538 -337.98466 0 1750300 -337.98472 -337.98472 0.46276229 0.498124 2.4125422 -1.5223793 -337.98472 0 1750400 -337.98472 -337.98472 0.2469559 1.1340296 0.76774901 -1.1609109 -337.98472 0 1750500 -337.98472 -337.98472 -0.13168653 -0.60643288 -0.15189253 0.36326582 -337.98472 0 1750600 -337.98472 -337.98472 -0.025374984 0.021115031 -0.035807707 -0.061432275 -337.98472 0 1750700 -337.98472 -337.98472 0.036997459 0.027986625 0.042277908 0.040727844 -337.98472 0 1750800 -337.98472 -337.98472 -0.0086059715 -0.020035022 -0.0057435501 -3.9342376e-05 -337.98472 0 1750900 -337.98472 -337.98472 0.00060385025 0.00064726242 0.00059690271 0.00056738562 -337.98472 0 1750940 -337.98472 -337.98472 2.9727514e-07 -1.1418706e-07 5.0954162e-07 4.9647087e-07 -337.98472 0 Loop time of 29.2357 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.983543402 -337.984719195 -337.984719195 Force two-norm initial, final = 0.575682 3.30353e-09 Force max component initial, final = 0.508092 7.0731e-10 Final line search alpha, max atom move = 1 7.0731e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.753 | 26.753 | 26.753 | 0.0 | 91.51 Neigh | 0.48921 | 0.48921 | 0.48921 | 0.0 | 1.67 Comm | 0.6453 | 0.6453 | 0.6453 | 0.0 | 2.21 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.042909 | 0.042909 | 0.042909 | 0.0 | 0.15 Other | | 1.304 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750940 -338.06306 -338.06306 -101.79455 241.99095 -1.2288807 -546.14571 -338.06306 0 1751000 -338.06493 -338.06493 3.151692 8.0702568 3.6940071 -2.3091878 -338.06493 0 1751100 -338.065 -338.065 0.057419423 0.20211959 0.17305895 -0.20292028 -338.065 0 1751200 -338.06501 -338.06501 0.059797419 -0.36295455 -0.20268927 0.74503607 -338.06501 0 1751300 -338.06501 -338.06501 -0.010211334 -0.16176103 -0.028915541 0.16004257 -338.06501 0 1751400 -338.06501 -338.06501 0.0055169746 -0.049283047 0.0023145412 0.06351943 -338.06501 0 1751500 -338.06501 -338.06501 0.043528117 0.067060698 0.029269593 0.034254058 -338.06501 0 1751600 -338.06501 -338.06501 -0.013318531 -0.019432217 -0.040418225 0.019894849 -338.06501 0 1751700 -338.06501 -338.06501 0.0031352368 0.017182036 0.026677084 -0.03445341 -338.06501 0 1751800 -338.06501 -338.06501 -0.00019924233 -0.00015066434 -0.0017906802 0.0013436176 -338.06501 0 1751900 -338.06501 -338.06501 1.338768e-05 6.0989144e-05 1.4850701e-05 -3.5676805e-05 -338.06501 0 1751968 -338.06501 -338.06501 -1.3704205e-06 -3.4502009e-06 -7.0310518e-07 4.2044563e-08 -338.06501 0 Loop time of 37.84 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.063062895 -338.065005614 -338.065005614 Force two-norm initial, final = 0.733456 4.42453e-09 Force max component initial, final = 0.649766 4.10333e-09 Final line search alpha, max atom move = 1 4.10333e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.83 | 34.83 | 34.83 | 0.0 | 92.05 Neigh | 0.59764 | 0.59764 | 0.59764 | 0.0 | 1.58 Comm | 0.54575 | 0.54575 | 0.54575 | 0.0 | 1.44 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 0.01 Other | | 1.863 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751968 -338.15829 -338.15829 -120.46951 279.39861 3.2635912 -644.07071 -338.15829 0 1752000 -338.16077 -338.16077 24.273347 23.011066 28.515856 21.293119 -338.16077 0 1752100 -338.16104 -338.16104 -5.5465194 -7.8238548 -7.242701 -1.5730026 -338.16104 0 1752200 -338.16106 -338.16106 -0.50926995 -0.55098079 -0.80572925 -0.17109982 -338.16106 0 1752300 -338.16106 -338.16106 0.28654328 0.38880988 -0.89708899 1.367909 -338.16106 0 1752400 -338.16106 -338.16106 -0.18088888 -0.63649647 0.51874973 -0.42491991 -338.16106 0 1752500 -338.16106 -338.16106 0.010171982 0.0053986673 0.020397007 0.0047202712 -338.16106 0 1752600 -338.16106 -338.16106 0.018781218 0.0097909689 0.047355644 -0.00080295746 -338.16106 0 1752700 -338.16106 -338.16106 -0.0003147295 -0.00041124287 -0.00028729411 -0.00024565151 -338.16106 0 1752759 -338.16106 -338.16106 1.5926956e-08 -1.011509e-07 -4.0499765e-07 5.5392942e-07 -338.16106 0 Loop time of 29.5936 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.158292435 -338.161056631 -338.161056631 Force two-norm initial, final = 0.862354 1.36213e-09 Force max component initial, final = 0.766129 6.58994e-10 Final line search alpha, max atom move = 1 6.58994e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.766 | 26.766 | 26.766 | 0.0 | 90.45 Neigh | 0.87814 | 0.87814 | 0.87814 | 0.0 | 2.97 Comm | 0.49286 | 0.49286 | 0.49286 | 0.0 | 1.67 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.08 Other | | 1.434 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752759 -338.26619 -338.26619 -137.08573 300.4987 9.4547305 -721.21062 -338.26619 0 1752800 -338.26942 -338.26942 31.631728 22.074974 11.867919 60.95229 -338.26942 0 1752900 -338.2697 -338.2697 -3.6007648 1.7591259 -7.1133978 -5.4480224 -338.2697 0 1753000 -338.26972 -338.26972 0.023252371 0.23003366 -0.4121471 0.25187056 -338.26972 0 1753100 -338.26972 -338.26972 -0.52987266 -0.66326905 -0.91445552 -0.011893403 -338.26972 0 1753200 -338.26972 -338.26972 0.19292319 0.10845495 0.20172351 0.26859111 -338.26972 0 1753300 -338.26972 -338.26972 0.015837206 -0.1125136 0.0092222677 0.15080295 -338.26972 0 1753400 -338.26972 -338.26972 -0.012051252 0.10679292 0.0053381441 -0.14828482 -338.26972 0 1753500 -338.26972 -338.26972 0.011209575 -0.010281164 0.0076945885 0.036215301 -338.26972 0 1753600 -338.26972 -338.26972 0.024817695 0.029448397 0.010294957 0.03470973 -338.26972 0 1753700 -338.26972 -338.26972 -0.01265681 -0.015135575 -0.0034505125 -0.019384343 -338.26972 0 1753784 -338.26972 -338.26972 -0.0096285966 -0.011562144 -0.011231173 -0.0060924728 -338.26972 0 Loop time of 38.3058 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.26618567 -338.269716953 -338.269716953 Force two-norm initial, final = 0.960082 2.43161e-05 Force max component initial, final = 0.857704 1.37436e-05 Final line search alpha, max atom move = 1 1.37436e-05 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.906 | 34.906 | 34.906 | 0.0 | 91.12 Neigh | 1.0797 | 1.0797 | 1.0797 | 0.0 | 2.82 Comm | 0.71989 | 0.71989 | 0.71989 | 0.0 | 1.88 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0025909 | 0.0025909 | 0.0025909 | 0.0 | 0.01 Other | | 1.597 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 1753784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753784 -338.38271 -338.38271 -145.04625 308.09927 19.951412 -763.18942 -338.38271 0 1753800 -338.38588 -338.38588 -109.84953 -62.204282 14.968979 -282.31329 -338.38588 0 1753900 -338.38671 -338.38671 17.360579 11.934559 34.323616 5.823562 -338.38671 0 1754000 -338.38678 -338.38678 -0.073064481 0.11865957 0.11671412 -0.45456713 -338.38678 0 1754100 -338.38678 -338.38678 -0.54579606 -0.84533471 -0.75187889 -0.04017458 -338.38678 0 1754200 -338.38678 -338.38678 0.17860119 0.26163741 0.49445642 -0.22029026 -338.38678 0 1754300 -338.38678 -338.38678 -0.0099325954 0.055427104 0.0062916339 -0.091516524 -338.38678 0 1754400 -338.38678 -338.38678 0.047070887 0.0659471 0.056517708 0.018747853 -338.38678 0 1754464 -338.38678 -338.38678 -0.030789851 -0.052153315 -0.04486782 0.0046515823 -338.38678 0 Loop time of 26.086 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.382706304 -338.386779369 -338.386779369 Force two-norm initial, final = 1.01232 8.24747e-05 Force max component initial, final = 0.907408 6.19765e-05 Final line search alpha, max atom move = 1 6.19765e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.173 | 23.173 | 23.173 | 0.0 | 88.83 Neigh | 1.3117 | 1.3117 | 1.3117 | 0.0 | 5.03 Comm | 0.5104 | 0.5104 | 0.5104 | 0.0 | 1.96 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 1.089 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1754464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754464 -338.50253 -338.50253 -147.90696 292.67071 36.10557 -772.49717 -338.50253 0 1754500 -338.50634 -338.50634 -31.069932 -103.70703 -5.0413788 15.538614 -338.50634 0 1754600 -338.50679 -338.50679 3.1001366 -1.2566641 4.2017151 6.3553587 -338.50679 0 1754700 -338.50681 -338.50681 0.25885578 -0.35651099 0.39863914 0.73443921 -338.50681 0 1754800 -338.50681 -338.50681 -0.1576818 -0.53753153 0.16613383 -0.10164771 -338.50681 0 1754900 -338.50681 -338.50681 -0.13570289 -0.12819262 -0.14796762 -0.13094844 -338.50681 0 1755000 -338.50681 -338.50681 0.012858434 0.058810279 -0.0016090853 -0.018625892 -338.50681 0 1755100 -338.50681 -338.50681 -0.013085171 -0.013942083 0.016449206 -0.041762638 -338.50681 0 1755200 -338.50681 -338.50681 -0.0085899087 -0.001958786 0.0085268846 -0.032337825 -338.50681 0 1755224 -338.50681 -338.50681 -0.032478896 -0.028176069 -0.036724837 -0.032535781 -338.50681 0 Loop time of 28.6063 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.50253218 -338.506814705 -338.506814705 Force two-norm initial, final = 1.01754 6.75043e-05 Force max component initial, final = 0.918248 4.36461e-05 Final line search alpha, max atom move = 1 4.36461e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.801 | 25.801 | 25.801 | 0.0 | 90.19 Neigh | 0.85914 | 0.85914 | 0.85914 | 0.0 | 3.00 Comm | 0.55128 | 0.55128 | 0.55128 | 0.0 | 1.93 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.08 Other | | 1.372 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1755224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755224 -338.61932 -338.61932 -140.89332 258.43879 57.039136 -738.15789 -338.61932 0 1755300 -338.62317 -338.62317 -11.383637 10.764555 -20.855577 -24.05989 -338.62317 0 1755400 -338.62333 -338.62333 -2.4086971 -7.357704 -2.0474938 2.1791066 -338.62333 0 1755500 -338.62335 -338.62335 0.0048950265 -0.39452674 1.3043552 -0.89514339 -338.62335 0 1755600 -338.62335 -338.62335 -0.64063926 -0.70500827 -0.76474189 -0.45216762 -338.62335 0 1755700 -338.62335 -338.62335 -0.12316651 0.32068642 0.10637088 -0.79655684 -338.62335 0 1755800 -338.62335 -338.62335 0.2638716 0.23182224 0.1730108 0.38678177 -338.62335 0 1755900 -338.62335 -338.62335 -0.19073348 -0.25855768 -0.11815177 -0.19549098 -338.62335 0 1756000 -338.62335 -338.62335 0.0027016577 0.014641702 -0.0031757904 -0.0033609382 -338.62335 0 1756100 -338.62335 -338.62335 0.0018783315 0.0026739778 0.0018984461 0.0010625707 -338.62335 0 1756200 -338.62335 -338.62335 9.9657621e-05 -1.2560744e-06 0.00020355677 9.6672168e-05 -338.62335 0 1756300 -338.62335 -338.62335 -2.6070843e-07 -4.7721698e-07 -4.5148319e-07 1.4657488e-07 -338.62335 0 1756388 -338.62335 -338.62335 -1.8986907e-09 -1.7322172e-08 5.7352694e-09 5.8908301e-09 -338.62335 0 Loop time of 43.5925 on 1 procs for 1164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.619316991 -338.623346655 -338.623346655 Force two-norm initial, final = 0.966039 2.49844e-11 Force max component initial, final = 0.877214 2.05752e-11 Final line search alpha, max atom move = 1 2.05752e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.601 | 39.601 | 39.601 | 0.0 | 90.84 Neigh | 1.2389 | 1.2389 | 1.2389 | 0.0 | 2.84 Comm | 0.84505 | 0.84505 | 0.84505 | 0.0 | 1.94 Output | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.00 Modify | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.10 Other | | 1.863 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756388 -338.72578 -338.72578 -128.76335 196.78481 80.665891 -663.74075 -338.72578 0 1756400 -338.72821 -338.72821 -52.289945 -83.560072 -12.429553 -60.880211 -338.72821 0 1756500 -338.72907 -338.72907 -9.9731506 -15.25597 -1.861678 -12.801804 -338.72907 0 1756600 -338.72911 -338.72911 0.43226946 -1.7923525 -0.16139645 3.2505573 -338.72911 0 1756700 -338.72911 -338.72911 -0.51991796 1.2861559 -2.4258531 -0.42005664 -338.72911 0 1756800 -338.72911 -338.72911 0.17772826 0.15852166 -0.0088716897 0.38353482 -338.72911 0 1756900 -338.72911 -338.72911 0.006209433 0.012491868 0.010180092 -0.0040436616 -338.72911 0 1757000 -338.72911 -338.72911 -0.0024472547 0.00541959 0.00076554046 -0.013526895 -338.72911 0 1757100 -338.72911 -338.72911 -0.0013745306 -0.001066427 -0.0010697679 -0.0019873969 -338.72911 0 1757200 -338.72911 -338.72911 2.085606e-08 1.2989746e-07 -4.6196269e-10 -6.6867315e-08 -338.72911 0 1757300 -338.72911 -338.72911 -2.6403802e-09 -6.8107394e-09 -1.8849903e-10 -9.2190209e-10 -338.72911 0 1757392 -338.72911 -338.72911 -2.0160012e-09 -2.8398935e-09 -1.1021272e-09 -2.105983e-09 -338.72911 0 Loop time of 37.8352 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.725778884 -338.729109877 -338.729109877 Force two-norm initial, final = 0.859643 4.61403e-12 Force max component initial, final = 0.788598 3.3727e-12 Final line search alpha, max atom move = 1 3.3727e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.037 | 34.037 | 34.037 | 0.0 | 89.96 Neigh | 1.2912 | 1.2912 | 1.2912 | 0.0 | 3.41 Comm | 0.69702 | 0.69702 | 0.69702 | 0.0 | 1.84 Output | 0.016933 | 0.016933 | 0.016933 | 0.0 | 0.04 Modify | 0.0026014 | 0.0026014 | 0.0026014 | 0.0 | 0.01 Other | | 1.791 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1757392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757392 -338.8145 -338.8145 -106.25468 117.13769 109.69577 -545.59752 -338.8145 0 1757400 -338.81615 -338.81615 49.67899 -33.629209 242.23405 -59.567869 -338.81615 0 1757500 -338.81675 -338.81675 -5.3059297 0.82513469 -1.1428385 -15.600085 -338.81675 0 1757600 -338.8168 -338.8168 2.1806388 0.37446202 2.910587 3.2568675 -338.8168 0 1757700 -338.8168 -338.8168 -0.28488183 0.37886506 0.61575008 -1.8492606 -338.8168 0 1757800 -338.8168 -338.8168 -0.016033295 0.031530774 -0.11392077 0.034290108 -338.8168 0 1757900 -338.8168 -338.8168 0.11001378 0.036479914 0.21003756 0.083523857 -338.8168 0 1758000 -338.8168 -338.8168 0.015503507 0.080590081 -0.06024243 0.02616287 -338.8168 0 1758100 -338.8168 -338.8168 0.0012244546 -0.021871548 0.01474863 0.010796282 -338.8168 0 1758200 -338.8168 -338.8168 -0.00047900847 -0.00094280147 0.00021804598 -0.00071226991 -338.8168 0 1758300 -338.8168 -338.8168 -5.6535753e-08 1.1147387e-06 -1.9369489e-06 6.5260287e-07 -338.8168 0 1758400 -338.8168 -338.8168 2.4385117e-09 4.0248565e-09 -2.583795e-08 2.9128629e-08 -338.8168 0 1758445 -338.8168 -338.8168 -1.5439699e-09 -3.0393165e-09 5.7179892e-09 -7.3105825e-09 -338.8168 0 Loop time of 39.3346 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.814497064 -338.81679841 -338.81679841 Force two-norm initial, final = 0.70219 1.29034e-11 Force max component initial, final = 0.648101 8.68568e-12 Final line search alpha, max atom move = 1 8.68568e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.729 | 35.729 | 35.729 | 0.0 | 90.83 Neigh | 1.0074 | 1.0074 | 1.0074 | 0.0 | 2.56 Comm | 0.83438 | 0.83438 | 0.83438 | 0.0 | 2.12 Output | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.00 Modify | 0.0027187 | 0.0027187 | 0.0027187 | 0.0 | 0.01 Other | | 1.761 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1758445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758445 -338.87889 -338.87889 -74.937398 22.133425 140.54961 -387.49523 -338.87889 0 1758500 -338.88 -338.88 0.10197557 -2.5320462 19.660862 -16.822889 -338.88 0 1758600 -338.8801 -338.8801 -0.3314359 -3.2843466 -2.1904128 4.4804518 -338.8801 0 1758700 -338.8801 -338.8801 -0.31619089 0.86092271 -1.3153046 -0.49419083 -338.8801 0 1758800 -338.8801 -338.8801 -0.2622673 0.061618392 -0.047046628 -0.80137367 -338.8801 0 1758900 -338.8801 -338.8801 0.14059834 0.073775866 0.31320213 0.034817033 -338.8801 0 1759000 -338.8801 -338.8801 0.00060069893 0.0088705095 -0.0044873473 -0.0025810654 -338.8801 0 1759019 -338.8801 -338.8801 0.021625578 0.045048876 0.0094004507 0.010427408 -338.8801 0 Loop time of 22.0784 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878893324 -338.880102225 -338.880102225 Force two-norm initial, final = 0.509614 5.68337e-05 Force max component initial, final = 0.460221 5.34953e-05 Final line search alpha, max atom move = 1 5.34953e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.716 | 19.716 | 19.716 | 0.0 | 89.30 Neigh | 1.1139 | 1.1139 | 1.1139 | 0.0 | 5.05 Comm | 0.43669 | 0.43669 | 0.43669 | 0.0 | 1.98 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.01 Other | | 0.8096 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759019 -338.9146 -338.9146 -43.941334 -84.458685 169.32626 -216.69158 -338.9146 0 1759100 -338.91498 -338.91498 6.266663 0.88628146 11.578768 6.3349398 -338.91498 0 1759200 -338.91499 -338.91499 1.4799566 0.24263569 1.5811792 2.6160549 -338.91499 0 1759300 -338.915 -338.915 1.6386218 2.995726 2.1779579 -0.25781844 -338.915 0 1759400 -338.915 -338.915 -0.48555609 -0.91237595 -0.70736581 0.16307349 -338.915 0 1759500 -338.915 -338.915 0.1014289 -0.013816412 0.16134224 0.15676088 -338.915 0 1759600 -338.915 -338.915 0.091368704 0.029577865 0.058002898 0.18652535 -338.915 0 1759700 -338.915 -338.915 -0.073351863 -0.00053645744 -0.055974835 -0.1635443 -338.915 0 1759791 -338.915 -338.915 0.00082672158 -4.5484331e-05 -0.00068503483 0.0032106839 -338.915 0 Loop time of 28.5242 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914602698 -338.91500028 -338.91500028 Force two-norm initial, final = 0.350482 6.24741e-06 Force max component initial, final = 0.257332 3.81314e-06 Final line search alpha, max atom move = 1 3.81314e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.367 | 26.367 | 26.367 | 0.0 | 92.44 Neigh | 0.42429 | 0.42429 | 0.42429 | 0.0 | 1.49 Comm | 0.39574 | 0.39574 | 0.39574 | 0.0 | 1.39 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.018268 | 0.018268 | 0.018268 | 0.0 | 0.06 Other | | 1.318 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1759791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759791 -338.9205 -338.9205 -6.4484749 -185.18046 196.71194 -30.876904 -338.9205 0 1759800 -338.92056 -338.92056 -9.9980367 -15.708855 -10.179533 -4.1057228 -338.92056 0 1759900 -338.92057 -338.92057 -0.49184971 -0.94775176 0.041633299 -0.56943068 -338.92057 0 1760000 -338.92057 -338.92057 0.30544628 0.11263049 0.8115874 -0.0078790464 -338.92057 0 1760100 -338.92057 -338.92057 -0.22925309 -0.50084101 0.5160653 -0.70298356 -338.92057 0 1760200 -338.92057 -338.92057 -0.18255054 -0.17121823 -0.1924684 -0.183965 -338.92057 0 1760300 -338.92057 -338.92057 -0.022147655 -0.026895365 -0.03724596 -0.0023016392 -338.92057 0 1760400 -338.92057 -338.92057 -0.00088383794 -0.0024407055 -0.010218217 0.010007408 -338.92057 0 1760500 -338.92057 -338.92057 -1.4056685e-06 0.00019564444 -0.00018705406 -1.2807391e-05 -338.92057 0 1760600 -338.92057 -338.92057 -2.2371358e-08 -1.9511084e-08 -2.0591874e-08 -2.7011116e-08 -338.92057 0 1760679 -338.92057 -338.92057 -1.7854277e-08 4.0161552e-09 -7.2596259e-09 -5.0319359e-08 -338.92057 0 Loop time of 32.3502 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920504552 -338.920574728 -338.920574728 Force two-norm initial, final = 0.323596 6.0971e-11 Force max component initial, final = 0.23359 5.97535e-11 Final line search alpha, max atom move = 1 5.97535e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.079 | 30.079 | 30.079 | 0.0 | 92.98 Neigh | 0.17187 | 0.17187 | 0.17187 | 0.0 | 0.53 Comm | 0.47797 | 0.47797 | 0.47797 | 0.0 | 1.48 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 0.01 Other | | 1.618 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 1760679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760679 -338.8991 -338.8991 25.984077 -272.73162 212.95786 137.72599 -338.8991 0 1760700 -338.89932 -338.89932 14.301458 9.7640812 14.756128 18.384166 -338.89932 0 1760800 -338.89934 -338.89934 -0.91051949 -3.5925294 -0.74396037 1.6049313 -338.89934 0 1760900 -338.89934 -338.89934 0.29212135 0.49948637 -0.46307689 0.83995457 -338.89934 0 1761000 -338.89934 -338.89934 -0.77429025 -0.65547847 -1.1240572 -0.54333507 -338.89934 0 1761100 -338.89934 -338.89934 -0.00068085505 0.065980839 -0.023130285 -0.044893119 -338.89934 0 1761200 -338.89934 -338.89934 -0.010653054 -0.0098678491 0.031616915 -0.053708227 -338.89934 0 1761300 -338.89934 -338.89934 0.00089083354 -0.004280821 0.0040854079 0.0028679138 -338.89934 0 1761400 -338.89934 -338.89934 3.8536231e-05 0.00028321883 -0.00019625526 2.8645123e-05 -338.89934 0 1761500 -338.89934 -338.89934 -2.1390008e-08 -2.1612196e-08 -1.488825e-08 -2.7669578e-08 -338.89934 0 1761600 -338.89934 -338.89934 -1.0902747e-08 -7.5411527e-09 -1.3857142e-08 -1.1309947e-08 -338.89934 0 1761700 -338.89934 -338.89934 -1.8012151e-09 -6.1631808e-10 -2.8719458e-09 -1.9153815e-09 -338.89934 0 1761726 -338.89934 -338.89934 -1.5049149e-09 -8.4806855e-10 -2.5291311e-09 -1.1375451e-09 -338.89934 0 Loop time of 38.1153 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.899102049 -338.899342507 -338.899342507 Force two-norm initial, final = 0.445196 4.04033e-12 Force max component initial, final = 0.323858 3.00266e-12 Final line search alpha, max atom move = 1 3.00266e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.755 | 35.755 | 35.755 | 0.0 | 93.81 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 0.47 Comm | 0.55349 | 0.55349 | 0.55349 | 0.0 | 1.45 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.0027251 | 0.0027251 | 0.0027251 | 0.0 | 0.01 Other | | 1.624 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1761726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761726 -338.8558 -338.8558 54.710845 -333.90182 221.02559 277.00876 -338.8558 0 1761800 -338.85647 -338.85647 -16.899872 -24.640527 -20.076028 -5.9830614 -338.85647 0 1761900 -338.85648 -338.85648 0.63201662 0.7543448 0.51124265 0.6304624 -338.85648 0 1762000 -338.85648 -338.85648 -0.56285206 -0.74354514 -0.38564113 -0.55936991 -338.85648 0 1762100 -338.85648 -338.85648 -0.016737341 0.0012598671 -0.025709757 -0.025762132 -338.85648 0 1762200 -338.85648 -338.85648 -0.010383458 -0.0027379178 -0.020625582 -0.0077868749 -338.85648 0 1762300 -338.85648 -338.85648 0.00010229043 -0.00083727897 0.00063607189 0.00050807836 -338.85648 0 1762311 -338.85648 -338.85648 -0.0028639095 0.0027122984 -0.0022522538 -0.0090517733 -338.85648 0 Loop time of 21.674 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.855795683 -338.856477037 -338.856477037 Force two-norm initial, final = 0.586552 1.16744e-05 Force max component initial, final = 0.396516 1.07481e-05 Final line search alpha, max atom move = 1 1.07481e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 91.45 Neigh | 0.45021 | 0.45021 | 0.45021 | 0.0 | 2.08 Comm | 0.32363 | 0.32363 | 0.32363 | 0.0 | 1.49 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.08 Other | | 1.061 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762311 -338.79765 -338.79765 71.997654 -374.07584 217.14604 372.92277 -338.79765 0 1762400 -338.79878 -338.79878 2.351285 0.072084915 2.2632559 4.7185142 -338.79878 0 1762500 -338.79879 -338.79879 -0.80153049 -0.19811696 -1.5012598 -0.70521469 -338.79879 0 1762600 -338.79879 -338.79879 -0.031287383 0.15610773 -0.046019341 -0.20395054 -338.79879 0 1762700 -338.79879 -338.79879 0.18981777 0.17101803 0.12632155 0.27211371 -338.79879 0 1762800 -338.79879 -338.79879 -0.092051807 -0.032028891 -0.33879718 0.094670656 -338.79879 0 1762900 -338.79879 -338.79879 0.05157604 0.088251123 0.10450107 -0.038024073 -338.79879 0 1763000 -338.79879 -338.79879 -0.41344366 -0.30229656 -0.3527523 -0.58528211 -338.79879 0 1763041 -338.79879 -338.79879 0.0042505183 0.022300536 0.011041957 -0.020590937 -338.79879 0 Loop time of 27.1458 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.797652304 -338.798790719 -338.798790719 Force two-norm initial, final = 0.690976 5.99234e-05 Force max component initial, final = 0.444259 2.64967e-05 Final line search alpha, max atom move = 1 2.64967e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 91.51 Neigh | 0.66023 | 0.66023 | 0.66023 | 0.0 | 2.43 Comm | 0.45071 | 0.45071 | 0.45071 | 0.0 | 1.66 Output | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.08 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.08 Other | | 1.151 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 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 : 1763041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763041 -338.73207 -338.73207 82.362232 -382.69024 204.79459 424.98234 -338.73207 0 1763100 -338.73344 -338.73344 2.6530776 3.4572633 2.384537 2.1174325 -338.73344 0 1763200 -338.73348 -338.73348 0.49810731 -0.60861029 -0.24852161 2.3514538 -338.73348 0 1763300 -338.73348 -338.73348 -0.15330056 0.083780493 -0.79968618 0.256004 -338.73348 0 1763400 -338.73348 -338.73348 0.0022473245 -0.050590893 0.014108014 0.043224852 -338.73348 0 1763500 -338.73348 -338.73348 0.072819156 0.017585155 0.078920531 0.12195178 -338.73348 0 1763600 -338.73348 -338.73348 0.043740101 0.087970056 0.028832621 0.014417626 -338.73348 0 1763700 -338.73348 -338.73348 0.014078841 -0.0021380973 0.02466621 0.019708412 -338.73348 0 1763800 -338.73348 -338.73348 -0.016642278 -0.0091644564 -0.02395408 -0.016808298 -338.73348 0 1763900 -338.73348 -338.73348 0.00023698672 -0.0010986986 0.0026834236 -0.00087376485 -338.73348 0 1764000 -338.73348 -338.73348 0.00037170494 0.00011873659 0.0004741556 0.00052222263 -338.73348 0 1764100 -338.73348 -338.73348 -2.9310279e-05 5.3543955e-05 6.2967576e-05 -0.00020444237 -338.73348 0 1764179 -338.73348 -338.73348 -2.3913337e-08 -2.8578171e-08 -2.4141456e-08 -1.9020386e-08 -338.73348 0 Loop time of 41.6793 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.732066468 -338.733481662 -338.733481662 Force two-norm initial, final = 0.736811 5.9418e-11 Force max component initial, final = 0.504769 3.39601e-11 Final line search alpha, max atom move = 1 3.39601e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.256 | 38.256 | 38.256 | 0.0 | 91.79 Neigh | 0.72027 | 0.72027 | 0.72027 | 0.0 | 1.73 Comm | 0.64166 | 0.64166 | 0.64166 | 0.0 | 1.54 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0029676 | 0.0029676 | 0.0029676 | 0.0 | 0.01 Other | | 2.058 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1764179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764179 -338.79574 -338.79574 -77.995338 14.0192 148.96716 -396.97237 -338.79574 0 1764200 -338.79669 -338.79669 44.899313 57.853501 29.678255 47.166184 -338.79669 0 1764300 -338.79692 -338.79692 10.756862 22.659561 14.138413 -4.5273859 -338.79692 0 1764400 -338.79695 -338.79695 1.4741827 -0.6035926 1.2548951 3.7712456 -338.79695 0 1764500 -338.79695 -338.79695 -0.13807789 -0.93472974 -0.35847975 0.87897582 -338.79695 0 1764600 -338.79695 -338.79695 0.22313974 0.15432081 0.1116333 0.40346512 -338.79695 0 1764700 -338.79695 -338.79695 -0.030182769 -0.038523283 -0.044166966 -0.007858056 -338.79695 0 1764737 -338.79695 -338.79695 0.092920516 0.081500186 0.076806679 0.12045468 -338.79695 0 Loop time of 22.6672 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.795744371 -338.796949195 -338.796949195 Force two-norm initial, final = 0.522794 0.000197199 Force max component initial, final = 0.471563 0.000143107 Final line search alpha, max atom move = 1 0.000143107 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 83.15 Neigh | 2.3019 | 2.3019 | 2.3019 | 0.0 | 10.16 Comm | 0.56289 | 0.56289 | 0.56289 | 0.0 | 2.48 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.09 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.10 Other | | 0.9127 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764737 -338.73464 -338.73464 76.612785 -373.08634 209.36647 393.55822 -338.73464 0 1764800 -338.73584 -338.73584 8.7941031 23.888571 -12.486257 14.979995 -338.73584 0 1764900 -338.73586 -338.73586 0.32308799 -0.097881081 0.26455552 0.80258953 -338.73586 0 1765000 -338.73586 -338.73586 0.17629166 0.17589484 0.51568147 -0.16270134 -338.73586 0 1765100 -338.73586 -338.73586 0.18128391 0.26744452 0.085472544 0.19093466 -338.73586 0 1765200 -338.73586 -338.73586 0.0065770598 -0.046008399 -0.04054375 0.10628333 -338.73586 0 1765300 -338.73586 -338.73586 -0.012337189 -0.0084778213 -0.0075906531 -0.020943091 -338.73586 0 1765400 -338.73586 -338.73586 1.999617e-05 -8.663806e-06 -5.4719712e-05 0.00012337203 -338.73586 0 1765500 -338.73586 -338.73586 -6.6840924e-08 -3.0334085e-07 -3.3609672e-07 4.389148e-07 -338.73586 0 1765600 -338.73586 -338.73586 -6.8504544e-10 -2.6701544e-09 -3.141707e-09 3.7567251e-09 -338.73586 0 1765628 -338.73586 -338.73586 5.0507393e-10 -2.30994e-09 5.752569e-09 -1.9274072e-09 -338.73586 0 Loop time of 32.651 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.734636557 -338.73586053 -338.73586053 Force two-norm initial, final = 0.70429 7.87021e-12 Force max component initial, final = 0.467453 6.83204e-12 Final line search alpha, max atom move = 1 6.83204e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.959 | 29.959 | 29.959 | 0.0 | 91.75 Neigh | 0.49542 | 0.49542 | 0.49542 | 0.0 | 1.52 Comm | 0.57285 | 0.57285 | 0.57285 | 0.0 | 1.75 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.0023117 | 0.0023117 | 0.0023117 | 0.0 | 0.01 Other | | 1.621 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 1765628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765628 -338.6773 -338.6773 72.172474 -333.04127 177.70308 371.85561 -338.6773 0 1765700 -338.67835 -338.67835 -3.4280572 0.20016794 -7.883583 -2.6007565 -338.67835 0 1765800 -338.67836 -338.67836 0.17679079 -0.99493212 1.9753011 -0.44999654 -338.67836 0 1765900 -338.67836 -338.67836 0.72570226 0.32476125 0.12984799 1.7224976 -338.67836 0 1766000 -338.67836 -338.67836 0.013431449 -0.10304326 0.023429664 0.11990794 -338.67836 0 1766100 -338.67836 -338.67836 -0.0040447138 -0.014493217 0.0018487439 0.00051033163 -338.67836 0 1766200 -338.67836 -338.67836 0.0053960262 0.010995778 0.00054435732 0.0046479436 -338.67836 0 1766300 -338.67836 -338.67836 0.0018311271 0.003066308 0.0043351639 -0.0019080907 -338.67836 0 1766400 -338.67836 -338.67836 -0.0011272596 0.00018116829 -0.00045218657 -0.0031107606 -338.67836 0 1766500 -338.67836 -338.67836 -0.0016235758 -0.00016907958 -0.00058358912 -0.0041180587 -338.67836 0 1766600 -338.67836 -338.67836 -0.0001156647 -0.00015438553 -4.4779338e-05 -0.00014782925 -338.67836 0 1766700 -338.67836 -338.67836 -8.3225846e-08 6.7833914e-07 5.1529151e-07 -1.4433082e-06 -338.67836 0 1766800 -338.67836 -338.67836 2.6569694e-07 3.3681174e-07 1.6809128e-07 2.9218781e-07 -338.67836 0 1766849 -338.67836 -338.67836 -9.1839501e-09 -1.0735169e-08 3.0387858e-09 -1.9855467e-08 -338.67836 0 Loop time of 44.3317 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.677297979 -338.678360043 -338.678360043 Force two-norm initial, final = 0.642865 3.49791e-11 Force max component initial, final = 0.441725 2.35835e-11 Final line search alpha, max atom move = 1 2.35835e-11 Iterations, force evaluations = 1221 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.896 | 40.896 | 40.896 | 0.0 | 92.25 Neigh | 0.37292 | 0.37292 | 0.37292 | 0.0 | 0.84 Comm | 0.80281 | 0.80281 | 0.80281 | 0.0 | 1.81 Output | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.00 Modify | 0.0031223 | 0.0031223 | 0.0031223 | 0.0 | 0.01 Other | | 2.256 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1766849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766849 -338.62847 -338.62847 62.840777 -273.44477 142.35064 319.61647 -338.62847 0 1766900 -338.62921 -338.62921 0.44753383 -7.1122103 16.269212 -7.8144001 -338.62921 0 1767000 -338.62924 -338.62924 -3.8817814 -6.9609546 -6.3343533 1.6499637 -338.62924 0 1767100 -338.62924 -338.62924 1.1349533 2.6157311 0.41341029 0.37571869 -338.62924 0 1767200 -338.62924 -338.62924 0.20493311 0.12628883 0.26749986 0.22101064 -338.62924 0 1767300 -338.62924 -338.62924 -0.020489387 -0.021417359 -0.018219178 -0.021831625 -338.62924 0 1767400 -338.62924 -338.62924 -0.001210127 -0.002518716 -0.001750559 0.00063889392 -338.62924 0 1767500 -338.62924 -338.62924 -0.00068207907 -0.00085970367 -0.0009703722 -0.00021616134 -338.62924 0 1767600 -338.62924 -338.62924 2.2991872e-05 2.1066582e-05 2.5206129e-05 2.2702904e-05 -338.62924 0 1767700 -338.62924 -338.62924 1.9207841e-08 2.3748581e-08 2.7479572e-08 6.3953684e-09 -338.62924 0 1767800 -338.62924 -338.62924 9.2784476e-10 2.4515651e-09 9.4915993e-10 -6.1719072e-10 -338.62924 0 1767811 -338.62924 -338.62924 1.1048309e-08 1.0546753e-08 1.3057302e-09 2.1292443e-08 -338.62924 0 Loop time of 34.9898 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.628472019 -338.629239253 -338.629239253 Force two-norm initial, final = 0.53922 2.84552e-11 Force max component initial, final = 0.379711 2.52935e-11 Final line search alpha, max atom move = 1 2.52935e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.518 | 32.518 | 32.518 | 0.0 | 92.94 Neigh | 0.306 | 0.306 | 0.306 | 0.0 | 0.87 Comm | 0.56381 | 0.56381 | 0.56381 | 0.0 | 1.61 Output | 0.020937 | 0.020937 | 0.020937 | 0.0 | 0.06 Modify | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.01 Other | | 1.579 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1767811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767811 -338.59168 -338.59168 46.830389 -202.16185 101.65479 240.99822 -338.59168 0 1767900 -338.59211 -338.59211 3.5276862 2.7301922 4.9580917 2.8947747 -338.59211 0 1768000 -338.59211 -338.59211 -0.40140695 0.0039368585 -0.19640284 -1.0117549 -338.59211 0 1768100 -338.59211 -338.59211 0.010648734 0.010079692 0.18839298 -0.16652647 -338.59211 0 1768200 -338.59211 -338.59211 -0.026191136 -0.019259146 -0.01365232 -0.045661943 -338.59211 0 1768300 -338.59211 -338.59211 -0.0036500797 -0.0032377328 -0.0045528776 -0.0031596287 -338.59211 0 1768400 -338.59211 -338.59211 -0.0015079031 -0.0021730614 -0.0038482685 0.0014976206 -338.59211 0 1768410 -338.59211 -338.59211 -7.5802231e-05 -0.00060914014 -0.00026564387 0.00064737732 -338.59211 0 Loop time of 21.9888 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.591675213 -338.592110209 -338.592110209 Force two-norm initial, final = 0.401711 1.4174e-06 Force max component initial, final = 0.286338 7.69119e-07 Final line search alpha, max atom move = 1 7.69119e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.352 | 20.352 | 20.352 | 0.0 | 92.56 Neigh | 0.26469 | 0.26469 | 0.26469 | 0.0 | 1.20 Comm | 0.3261 | 0.3261 | 0.3261 | 0.0 | 1.48 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.10 Other | | 1.024 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768410 -338.56928 -338.56928 28.14601 -122.23745 60.144606 146.53088 -338.56928 0 1768500 -338.56945 -338.56945 -5.4865735 -5.6178112 -5.4617334 -5.3801758 -338.56945 0 1768600 -338.56945 -338.56945 0.73918651 1.4036635 0.47541128 0.3384847 -338.56945 0 1768700 -338.56945 -338.56945 -0.02187874 0.0068009687 0.24222812 -0.31466531 -338.56945 0 1768766 -338.56945 -338.56945 -0.0099062997 -0.011492857 -0.0094977188 -0.0087283231 -338.56945 0 Loop time of 13.1935 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.569283215 -338.56944761 -338.56944761 Force two-norm initial, final = 0.243329 3.05714e-05 Force max component initial, final = 0.174111 1.36581e-05 Final line search alpha, max atom move = 1 1.36581e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 91.10 Neigh | 0.27405 | 0.27405 | 0.27405 | 0.0 | 2.08 Comm | 0.2421 | 0.2421 | 0.2421 | 0.0 | 1.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.13 Other | | 0.6409 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768766 -338.56261 -338.56261 8.5788694 -36.336355 17.527825 44.545139 -338.56261 0 1768800 -338.56263 -338.56263 -5.3067049 -5.2113402 -7.5406031 -3.1681714 -338.56263 0 1768900 -338.56263 -338.56263 0.18843964 0.029672525 -1.0661509 1.6017973 -338.56263 0 1769000 -338.56263 -338.56263 0.23077752 0.17438726 0.2427416 0.2752037 -338.56263 0 1769100 -338.56263 -338.56263 -0.609469 -0.22923589 -0.78599481 -0.81317631 -338.56263 0 1769200 -338.56263 -338.56263 -0.1163249 -0.079694357 -0.27339316 0.004112806 -338.56263 0 1769300 -338.56263 -338.56263 0.025834104 0.036363903 -0.035402195 0.076540604 -338.56263 0 1769400 -338.56263 -338.56263 -0.010024547 -0.090660284 0.0596023 0.00098434464 -338.56263 0 1769500 -338.56263 -338.56263 -0.0068920585 -0.025335662 0.027922374 -0.023262887 -338.56263 0 1769557 -338.56263 -338.56263 -0.0027869842 -0.0011007989 -0.0041159062 -0.0031442476 -338.56263 0 Loop time of 28.6971 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.562608694 -338.562629307 -338.562629307 Force two-norm initial, final = 0.0737313 6.79943e-06 Force max component initial, final = 0.0529322 4.89085e-06 Final line search alpha, max atom move = 1 4.89085e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.792 | 26.792 | 26.792 | 0.0 | 93.36 Neigh | 0.08481 | 0.08481 | 0.08481 | 0.0 | 0.30 Comm | 0.59744 | 0.59744 | 0.59744 | 0.0 | 2.08 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.14 Other | | 1.184 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1769557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769557 -338.57201 -338.57201 -12.136317 49.24088 -24.855722 -60.794109 -338.57201 0 1769600 -338.57204 -338.57204 2.7806331 5.6369852 -4.9472982 7.6522122 -338.57204 0 1769700 -338.57204 -338.57204 -0.33455799 -0.53537937 0.35472507 -0.82301967 -338.57204 0 1769800 -338.57204 -338.57204 0.27624762 0.7489116 0.099059821 -0.019228556 -338.57204 0 1769900 -338.57204 -338.57204 -0.12017352 -0.37429988 0.1533872 -0.13960787 -338.57204 0 1770000 -338.57204 -338.57204 -0.0060681046 0.059228962 0.0278444 -0.10527768 -338.57204 0 1770100 -338.57204 -338.57204 0.04784652 0.12099403 0.075870312 -0.053324781 -338.57204 0 1770200 -338.57204 -338.57204 -0.0012522303 -0.014682064 -0.027294071 0.038219444 -338.57204 0 1770300 -338.57204 -338.57204 -0.00014370021 0.00030613426 -0.00062591359 -0.0001113213 -338.57204 0 1770308 -338.57204 -338.57204 -0.00015629589 -0.0013310695 -0.0012222282 0.00208441 -338.57204 0 Loop time of 27.3518 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.572009333 -338.572042675 -338.572042675 Force two-norm initial, final = 0.100311 4.24567e-06 Force max component initial, final = 0.0722415 2.47694e-06 Final line search alpha, max atom move = 1 2.47694e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.494 | 25.494 | 25.494 | 0.0 | 93.21 Neigh | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.46 Comm | 0.47545 | 0.47545 | 0.47545 | 0.0 | 1.74 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.01 Other | | 1.255 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1770308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770308 -338.59693 -338.59693 -32.146163 131.13797 -67.289182 -160.28728 -338.59693 0 1770400 -338.59712 -338.59712 0.34705788 2.3383658 -1.3387699 0.041577795 -338.59712 0 1770500 -338.59713 -338.59713 -0.51538601 -1.2236993 0.37825467 -0.7007134 -338.59713 0 1770600 -338.59713 -338.59713 0.077454631 0.2172289 -0.63554963 0.65068462 -338.59713 0 1770700 -338.59713 -338.59713 -0.18536658 0.013065477 -0.26165416 -0.30751105 -338.59713 0 1770800 -338.59713 -338.59713 -0.02327428 -0.049175645 -0.049171992 0.028524796 -338.59713 0 1770900 -338.59713 -338.59713 -0.023102383 0.0218907 0.025437984 -0.11663583 -338.59713 0 1770953 -338.59713 -338.59713 0.040418657 0.082074994 0.07068274 -0.031501763 -338.59713 0 Loop time of 23.8119 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.596926027 -338.597125714 -338.597125714 Force two-norm initial, final = 0.264878 0.000134714 Force max component initial, final = 0.190466 9.75115e-05 Final line search alpha, max atom move = 1 9.75115e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 91.92 Neigh | 0.40768 | 0.40768 | 0.40768 | 0.0 | 1.71 Comm | 0.50706 | 0.50706 | 0.50706 | 0.0 | 2.13 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.09 Other | | 0.9869 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1770953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770953 -338.63586 -338.63586 -48.945417 209.96861 -106.54046 -250.26439 -338.63586 0 1771000 -338.63632 -338.63632 3.6878628 7.0291717 -0.53072571 4.5651424 -338.63632 0 1771100 -338.63634 -338.63634 0.18975996 -2.4029874 2.5565382 0.41572907 -338.63634 0 1771200 -338.63634 -338.63634 -0.084571855 -0.49707686 -0.15747402 0.40083532 -338.63634 0 1771300 -338.63634 -338.63634 0.17552942 0.43175029 0.44617953 -0.35134156 -338.63634 0 1771400 -338.63634 -338.63634 0.021675561 0.013724276 0.056820205 -0.0055177994 -338.63634 0 1771500 -338.63634 -338.63634 0.025529822 0.009511811 0.020509332 0.046568323 -338.63634 0 1771600 -338.63634 -338.63634 -0.001377319 -0.0038656885 -0.0062289525 0.0059626841 -338.63634 0 1771700 -338.63634 -338.63634 -0.00029464714 0.0021786028 0.0013358346 -0.0043983788 -338.63634 0 1771800 -338.63634 -338.63634 -5.2605507e-07 -6.390624e-07 -6.354904e-07 -3.0361242e-07 -338.63634 0 1771900 -338.63634 -338.63634 4.3867703e-09 3.1287198e-09 7.2851257e-09 2.7464655e-09 -338.63634 0 1771962 -338.63634 -338.63634 -5.1155693e-09 -3.0156056e-09 -2.6572938e-09 -9.6738085e-09 -338.63634 0 Loop time of 37.1286 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.635860368 -338.636340271 -338.636340271 Force two-norm initial, final = 0.417478 1.47451e-11 Force max component initial, final = 0.297366 1.14953e-11 Final line search alpha, max atom move = 1 1.14953e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.391 | 34.391 | 34.391 | 0.0 | 92.63 Neigh | 0.3863 | 0.3863 | 0.3863 | 0.0 | 1.04 Comm | 0.7757 | 0.7757 | 0.7757 | 0.0 | 2.09 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.05 Other | | 1.556 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 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 : 1771962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771962 -338.68624 -338.68624 -62.467612 276.80146 -143.9913 -320.21299 -338.68624 0 1772000 -338.68695 -338.68695 9.4127347 33.973965 -35.696191 29.960431 -338.68695 0 1772100 -338.68704 -338.68704 1.8195473 2.4108151 5.4772837 -2.4294571 -338.68704 0 1772200 -338.68704 -338.68704 -0.24813923 -0.74231419 -0.097684694 0.095581211 -338.68704 0 1772300 -338.68704 -338.68704 0.20779785 0.33042038 0.11937416 0.17359902 -338.68704 0 1772400 -338.68704 -338.68704 0.05366194 0.18455518 0.059582643 -0.083152 -338.68704 0 1772437 -338.68704 -338.68704 -0.036531228 0.054930547 -0.083599127 -0.080925103 -338.68704 0 Loop time of 18.0631 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.686240754 -338.687043278 -338.687043278 Force two-norm initial, final = 0.542838 0.000156462 Force max component initial, final = 0.38045 9.93293e-05 Final line search alpha, max atom move = 1 9.93293e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.277 | 16.277 | 16.277 | 0.0 | 90.11 Neigh | 0.70991 | 0.70991 | 0.70991 | 0.0 | 3.93 Comm | 0.40004 | 0.40004 | 0.40004 | 0.0 | 2.21 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.01 Other | | 0.6746 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1772437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772437 -338.74437 -338.74437 -72.597152 328.40712 -179.53545 -366.66312 -338.74437 0 1772500 -338.74539 -338.74539 20.728491 26.180317 33.62639 2.3787654 -338.74539 0 1772600 -338.74545 -338.74545 0.62844571 0.72259702 0.96500614 0.19773397 -338.74545 0 1772700 -338.74545 -338.74545 -0.43990773 0.22922523 -0.35831616 -1.1906323 -338.74545 0 1772800 -338.74545 -338.74545 -0.029552309 0.14666236 0.096358425 -0.33167772 -338.74545 0 1772900 -338.74545 -338.74545 -0.0064237726 -0.045863724 0.39965223 -0.37305983 -338.74545 0 1773000 -338.74545 -338.74545 -0.032644742 0.036760275 -0.089573908 -0.045120593 -338.74545 0 1773063 -338.74545 -338.74545 -0.017180406 -0.030399176 0.0043177073 -0.025459749 -338.74545 0 Loop time of 23.813 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.744372319 -338.745446866 -338.745446866 Force two-norm initial, final = 0.63553 5.58081e-05 Force max component initial, final = 0.435595 3.60996e-05 Final line search alpha, max atom move = 1 3.60996e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.325 | 21.325 | 21.325 | 0.0 | 89.55 Neigh | 0.98913 | 0.98913 | 0.98913 | 0.0 | 4.15 Comm | 0.43046 | 0.43046 | 0.43046 | 0.0 | 1.81 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.09 Other | | 1.046 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1773063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773063 -338.80532 -338.80532 -75.364114 364.17358 -208.91854 -381.34738 -338.80532 0 1773100 -338.80641 -338.80641 -5.7459966 -34.30632 5.869434 11.198896 -338.80641 0 1773200 -338.80652 -338.80652 0.28191603 2.1669535 -0.51172911 -0.80947625 -338.80652 0 1773300 -338.80652 -338.80652 -0.43175236 0.42662818 -0.36855042 -1.3533348 -338.80652 0 1773400 -338.80652 -338.80652 0.27823676 0.14938216 -0.095532222 0.78086034 -338.80652 0 1773500 -338.80652 -338.80652 0.13584294 0.23616037 0.071946729 0.099421717 -338.80652 0 1773600 -338.80652 -338.80652 0.011848782 0.068264833 -0.075255148 0.04253666 -338.80652 0 1773638 -338.80652 -338.80652 0.037374572 0.011106583 0.070468392 0.03054874 -338.80652 0 Loop time of 21.7649 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.805321126 -338.806515766 -338.806515766 Force two-norm initial, final = 0.686901 0.000102707 Force max component initial, final = 0.452989 8.37153e-05 Final line search alpha, max atom move = 1 8.37153e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.857 | 19.857 | 19.857 | 0.0 | 91.23 Neigh | 0.68684 | 0.68684 | 0.68684 | 0.0 | 3.16 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 1.13 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.01 Other | | 0.9724 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 1773638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773638 -338.86298 -338.86298 -69.796351 378.95157 -229.2196 -359.12103 -338.86298 0 1773700 -338.86404 -338.86404 0.80736049 22.510832 1.0341059 -21.122857 -338.86404 0 1773800 -338.86408 -338.86408 -1.3408308 -0.71489921 -4.0726804 0.76508736 -338.86408 0 1773900 -338.86408 -338.86408 0.023811466 1.0124895 -0.053510611 -0.88754453 -338.86408 0 1774000 -338.86408 -338.86408 0.14144188 0.29044025 0.35450379 -0.22061839 -338.86408 0 1774100 -338.86408 -338.86408 -0.044781449 -0.12836551 0.12293193 -0.12891076 -338.86408 0 1774200 -338.86408 -338.86408 -0.022949245 0.1408835 -0.15491427 -0.054816964 -338.86408 0 1774300 -338.86408 -338.86408 0.0038707758 0.035541008 -0.002758694 -0.021169987 -338.86408 0 1774400 -338.86408 -338.86408 0.00912911 0.0024369077 0.020046689 0.0049037327 -338.86408 0 1774500 -338.86408 -338.86408 -0.00046077969 0.0016529447 -0.0020296509 -0.0010056329 -338.86408 0 1774557 -338.86408 -338.86408 0.0010923027 0.001228169 0.0010369599 0.0010117793 -338.86408 0 Loop time of 34.1934 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.862978354 -338.864077561 -338.864077561 Force two-norm initial, final = 0.688895 3.03172e-06 Force max component initial, final = 0.450093 1.45803e-06 Final line search alpha, max atom move = 1 1.45803e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.254 | 31.254 | 31.254 | 0.0 | 91.40 Neigh | 0.74412 | 0.74412 | 0.74412 | 0.0 | 2.18 Comm | 0.67472 | 0.67472 | 0.67472 | 0.0 | 1.97 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.518 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 58 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 : 1774557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774557 -338.91033 -338.91033 -56.566643 366.06702 -243.54924 -292.2177 -338.91033 0 1774600 -338.91108 -338.91108 -13.992658 -27.36214 -22.768768 8.1529335 -338.91108 0 1774700 -338.91112 -338.91112 0.81871208 1.8178932 2.7155608 -2.0773178 -338.91112 0 1774800 -338.91112 -338.91112 -0.65993683 0.10203476 0.42817714 -2.5100224 -338.91112 0 1774900 -338.91112 -338.91112 -0.30666379 0.68519602 -0.29958632 -1.3056011 -338.91112 0 1775000 -338.91112 -338.91112 0.12242243 0.060943369 -0.00065331388 0.30697724 -338.91112 0 1775100 -338.91112 -338.91112 0.058565398 -0.0037865147 0.15863568 0.020847034 -338.91112 0 1775200 -338.91112 -338.91112 0.0072124505 0.0082274882 0.012765301 0.00064456203 -338.91112 0 1775300 -338.91112 -338.91112 -1.92279e-05 -9.1536747e-05 7.4729469e-05 -4.0876423e-05 -338.91112 0 1775400 -338.91112 -338.91112 1.523417e-09 3.5708173e-07 -3.3628984e-07 -1.6221639e-08 -338.91112 0 1775476 -338.91112 -338.91112 -1.1560412e-08 6.1579608e-09 -1.9795007e-09 -3.8859697e-08 -338.91112 0 Loop time of 35.0817 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91033322 -338.911121552 -338.911121552 Force two-norm initial, final = 0.635522 4.97323e-11 Force max component initial, final = 0.434739 4.61544e-11 Final line search alpha, max atom move = 1 4.61544e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.568 | 31.568 | 31.568 | 0.0 | 89.98 Neigh | 1.4794 | 1.4794 | 1.4794 | 0.0 | 4.22 Comm | 0.5075 | 0.5075 | 0.5075 | 0.0 | 1.45 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.022736 | 0.022736 | 0.022736 | 0.0 | 0.06 Other | | 1.503 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775476 -338.94012 -338.94012 -36.521473 325.01541 -248.61409 -185.96574 -338.94012 0 1775500 -338.94047 -338.94047 5.7756749 36.04363 -9.23079 -9.4858153 -338.94047 0 1775600 -338.9405 -338.9405 2.8457613 1.7063468 2.3940243 4.436913 -338.9405 0 1775700 -338.9405 -338.9405 -0.33978661 0.52939451 -0.97055097 -0.57820337 -338.9405 0 1775800 -338.9405 -338.9405 -0.11552222 -0.66411314 0.52417801 -0.20663154 -338.9405 0 1775900 -338.9405 -338.9405 0.069782738 0.17263334 0.12250104 -0.085786174 -338.9405 0 1776000 -338.9405 -338.9405 0.023996239 -0.029455654 0.0025129853 0.098931387 -338.9405 0 1776100 -338.9405 -338.9405 0.023560758 0.039976258 0.087802811 -0.057096796 -338.9405 0 1776200 -338.9405 -338.9405 0.0049754737 -0.038490362 0.023724395 0.029692388 -338.9405 0 1776204 -338.9405 -338.9405 0.0083977727 0.016542315 0.0067383605 0.0019126422 -338.9405 0 Loop time of 27.146 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.940121409 -338.940503566 -338.940503566 Force two-norm initial, final = 0.537893 2.48496e-05 Force max component initial, final = 0.385954 1.96364e-05 Final line search alpha, max atom move = 1 1.96364e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 91.51 Neigh | 0.39848 | 0.39848 | 0.39848 | 0.0 | 1.47 Comm | 0.55021 | 0.55021 | 0.55021 | 0.0 | 2.03 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.022297 | 0.022297 | 0.022297 | 0.0 | 0.08 Other | | 1.333 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776204 -338.94585 -338.94585 -5.1712187 262.24328 -241.57734 -36.179593 -338.94585 0 1776300 -338.94595 -338.94595 -4.8930034 -2.5310901 -4.6961032 -7.451817 -338.94595 0 1776400 -338.94595 -338.94595 -0.27339889 -1.8876472 0.77560017 0.29185036 -338.94595 0 1776500 -338.94595 -338.94595 0.073591348 -0.16862138 0.20729488 0.18210055 -338.94595 0 1776600 -338.94595 -338.94595 -0.0095208164 -0.01656638 0.0069290162 -0.018925085 -338.94595 0 1776605 -338.94595 -338.94595 -0.02498954 -0.036956728 -0.027699778 -0.010312113 -338.94595 0 Loop time of 14.964 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94584762 -338.945954757 -338.945954757 Force two-norm initial, final = 0.426075 6.61183e-05 Force max component initial, final = 0.311396 4.38707e-05 Final line search alpha, max atom move = 1 4.38707e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 92.51 Neigh | 0.1856 | 0.1856 | 0.1856 | 0.0 | 1.24 Comm | 0.30705 | 0.30705 | 0.30705 | 0.0 | 2.05 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.01 Other | | 0.6273 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1776605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776605 -338.92305 -338.92305 30.117577 173.88674 -225.69058 142.15658 -338.92305 0 1776700 -338.92326 -338.92326 -0.39847963 -0.14672598 -0.48016222 -0.5685507 -338.92326 0 1776800 -338.92326 -338.92326 0.47309682 1.0013235 -0.40333171 0.8212987 -338.92326 0 1776900 -338.92326 -338.92326 0.59571537 0.7018236 0.4692413 0.61608121 -338.92326 0 1777000 -338.92326 -338.92326 0.34170354 0.2502978 0.38501212 0.38980069 -338.92326 0 1777100 -338.92326 -338.92326 -0.39589824 -0.2831327 -0.25939682 -0.64516519 -338.92326 0 1777200 -338.92326 -338.92326 0.11817544 0.18400491 0.17711785 -0.0065964479 -338.92326 0 1777300 -338.92326 -338.92326 0.040305373 0.0033663227 0.012358099 0.1051917 -338.92326 0 1777400 -338.92326 -338.92326 -0.0002952266 -0.00018525028 -0.00041301528 -0.00028741425 -338.92326 0 1777500 -338.92326 -338.92326 -4.5540104e-06 -1.4263345e-05 -8.4674004e-06 9.0687137e-06 -338.92326 0 1777600 -338.92326 -338.92326 -2.4241349e-08 -4.2968252e-09 8.8831543e-08 -1.5725876e-07 -338.92326 0 1777638 -338.92326 -338.92326 2.4973225e-08 1.5764446e-08 2.8638858e-08 3.0516371e-08 -338.92326 0 Loop time of 38.2002 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.923045901 -338.923263535 -338.923263535 Force two-norm initial, final = 0.381832 5.36006e-11 Force max component initial, final = 0.267986 3.62335e-11 Final line search alpha, max atom move = 1 3.62335e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.327 | 35.327 | 35.327 | 0.0 | 92.48 Neigh | 0.30345 | 0.30345 | 0.30345 | 0.0 | 0.79 Comm | 0.67824 | 0.67824 | 0.67824 | 0.0 | 1.78 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.023036 | 0.023036 | 0.023036 | 0.0 | 0.06 Other | | 1.868 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1777638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777638 -338.87043 -338.87043 65.144299 67.731478 -200.16961 327.87103 -338.87043 0 1777700 -338.87127 -338.87127 -2.4632138 3.3572794 -10.489845 -0.2570755 -338.87127 0 1777800 -338.87128 -338.87128 0.96156346 0.98948303 0.57385652 1.3213508 -338.87128 0 1777900 -338.87128 -338.87128 -0.095170603 -0.20604703 -0.26228223 0.18281745 -338.87128 0 1778000 -338.87128 -338.87128 0.0028195108 -0.024237808 0.0056324715 0.027063869 -338.87128 0 1778100 -338.87128 -338.87128 -0.002494613 0.0053839714 -0.012008687 -0.00085912382 -338.87128 0 1778200 -338.87128 -338.87128 0.0051756219 0.0047055792 0.011136456 -0.00031516961 -338.87128 0 1778300 -338.87128 -338.87128 -0.0025744097 -0.0050458829 -0.0027963514 0.00011900526 -338.87128 0 1778400 -338.87128 -338.87128 8.7076435e-06 0.0016078856 0.0010425062 -0.0026242689 -338.87128 0 1778500 -338.87128 -338.87128 -3.2640683e-08 2.1169883e-08 -4.9994616e-08 -6.9097316e-08 -338.87128 0 1778544 -338.87128 -338.87128 1.8205088e-07 7.7179454e-08 3.6815101e-07 1.0082218e-07 -338.87128 0 Loop time of 33.6804 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870427653 -338.871283333 -338.871283333 Force two-norm initial, final = 0.478083 4.64927e-10 Force max component initial, final = 0.389332 4.37274e-10 Final line search alpha, max atom move = 1 4.37274e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.13 | 31.13 | 31.13 | 0.0 | 92.43 Neigh | 0.45657 | 0.45657 | 0.45657 | 0.0 | 1.36 Comm | 0.52422 | 0.52422 | 0.52422 | 0.0 | 1.56 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.01 Other | | 1.567 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1778544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778544 -338.79026 -338.79026 100.54525 -38.749508 -169.64127 510.02652 -338.79026 0 1778600 -338.79213 -338.79213 -8.5451357 -14.140687 -9.9964789 -1.4982408 -338.79213 0 1778700 -338.7922 -338.7922 -1.9842475 -3.5468154 -2.1806472 -0.22527988 -338.7922 0 1778800 -338.7922 -338.7922 -0.41137355 -2.071493 -0.27390243 1.1112748 -338.7922 0 1778900 -338.7922 -338.7922 -0.58244135 -2.4889465 2.1914247 -1.4498022 -338.7922 0 1779000 -338.7922 -338.7922 0.010237855 -0.37914632 -0.60855431 1.0184142 -338.7922 0 1779100 -338.7922 -338.7922 -0.019045829 -0.0066350188 0.0057725024 -0.05627497 -338.7922 0 1779200 -338.7922 -338.7922 0.010982961 0.013993562 0.024551229 -0.0055959079 -338.7922 0 1779286 -338.7922 -338.7922 8.6649716e-05 0.0031826985 -0.0031321366 0.00020938721 -338.7922 0 Loop time of 28.4877 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.790261367 -338.792204212 -338.792204212 Force two-norm initial, final = 0.665141 5.33006e-06 Force max component initial, final = 0.605688 3.78044e-06 Final line search alpha, max atom move = 1 3.78044e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.698 | 25.698 | 25.698 | 0.0 | 90.21 Neigh | 1.06 | 1.06 | 1.06 | 0.0 | 3.72 Comm | 0.65004 | 0.65004 | 0.65004 | 0.0 | 2.28 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 1.077 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779286 -338.68789 -338.68789 127.70768 -139.91142 -138.66933 661.70379 -338.68789 0 1779300 -338.69045 -338.69045 -16.634203 -14.063437 -30.144228 -5.694943 -338.69045 0 1779400 -338.69105 -338.69105 10.845892 11.349553 21.661765 -0.47364354 -338.69105 0 1779500 -338.69106 -338.69106 0.1082622 -0.77498636 -1.180429 2.280202 -338.69106 0 1779600 -338.69106 -338.69106 -0.083379307 -0.035440901 0.44075881 -0.65545584 -338.69106 0 1779700 -338.69106 -338.69106 0.03080864 0.16090959 0.040891741 -0.10937541 -338.69106 0 1779800 -338.69106 -338.69106 0.13988531 0.16297569 0.068787211 0.18789302 -338.69106 0 1779900 -338.69106 -338.69106 0.040975795 0.0010865938 -0.006103378 0.12794417 -338.69106 0 1780000 -338.69106 -338.69106 -0.012996505 -0.00508031 -0.021461813 -0.012447391 -338.69106 0 1780100 -338.69106 -338.69106 -3.0556753e-05 5.703623e-05 -0.00017446166 2.5755176e-05 -338.69106 0 1780191 -338.69106 -338.69106 -1.0746396e-05 -1.6405743e-05 -2.1817539e-05 5.9840947e-06 -338.69106 0 Loop time of 34.2569 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.687885943 -338.691064355 -338.691064355 Force two-norm initial, final = 0.852729 3.48624e-08 Force max component initial, final = 0.785926 2.59195e-08 Final line search alpha, max atom move = 1 2.59195e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.944 | 30.944 | 30.944 | 0.0 | 90.33 Neigh | 0.93329 | 0.93329 | 0.93329 | 0.0 | 2.72 Comm | 0.88138 | 0.88138 | 0.88138 | 0.0 | 2.57 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.022774 | 0.022774 | 0.022774 | 0.0 | 0.07 Other | | 1.475 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1780191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780191 -338.57046 -338.57046 151.35518 -217.89511 -105.29807 777.25873 -338.57046 0 1780200 -338.57371 -338.57371 -20.916493 -12.961545 -26.984212 -22.803722 -338.57371 0 1780300 -338.57467 -338.57467 6.5323701 12.222458 5.6542045 1.7204474 -338.57467 0 1780400 -338.57468 -338.57468 -3.1787712 -3.496712 -1.6484215 -4.3911801 -338.57468 0 1780500 -338.57468 -338.57468 0.22257352 -0.3632543 0.17951146 0.85146338 -338.57468 0 1780600 -338.57468 -338.57468 -0.054625775 -0.039664327 -0.057879631 -0.066333368 -338.57468 0 1780700 -338.57468 -338.57468 -0.0005690923 -0.0029147635 0.022069554 -0.020862067 -338.57468 0 1780800 -338.57468 -338.57468 -0.009309182 -0.013684541 -0.0079264144 -0.0063165906 -338.57468 0 1780900 -338.57468 -338.57468 2.2421402e-06 7.206099e-05 7.2509154e-05 -0.00013784372 -338.57468 0 1781000 -338.57468 -338.57468 1.5656855e-08 -4.581449e-08 -9.2973832e-07 1.0225234e-06 -338.57468 0 1781097 -338.57468 -338.57468 -5.8460715e-10 -2.9333756e-10 -1.4963148e-09 3.5830946e-11 -338.57468 0 Loop time of 34.0036 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.570455721 -338.574683655 -338.574683655 Force two-norm initial, final = 1.00452 2.7299e-12 Force max component initial, final = 0.923346 1.77795e-12 Final line search alpha, max atom move = 1 1.77795e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.102 | 31.102 | 31.102 | 0.0 | 91.47 Neigh | 0.79115 | 0.79115 | 0.79115 | 0.0 | 2.33 Comm | 0.62546 | 0.62546 | 0.62546 | 0.0 | 1.84 Output | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.06 Modify | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.01 Other | | 1.462 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781097 -338.44563 -338.44563 161.57212 -279.268 -78.798386 842.78276 -338.44563 0 1781100 -338.44767 -338.44767 -232.71709 400.64858 -1031.7616 -67.038222 -338.44767 0 1781200 -338.45044 -338.45044 -7.2552291 -23.427937 10.04228 -8.3800302 -338.45044 0 1781300 -338.45045 -338.45045 -1.9354366 -1.1136771 -0.18547876 -4.507154 -338.45045 0 1781400 -338.45045 -338.45045 -1.2740957 -0.46344958 -0.95558616 -2.4032515 -338.45045 0 1781500 -338.45045 -338.45045 -0.60711523 -0.832704 -0.71254973 -0.27609196 -338.45045 0 1781600 -338.45045 -338.45045 0.0087780111 0.10642956 -0.18578613 0.10569061 -338.45045 0 1781700 -338.45045 -338.45045 0.00082617227 0.015555237 -0.0082426612 -0.0048340591 -338.45045 0 1781766 -338.45045 -338.45045 0.00079969127 0.0010568565 0.0026278244 -0.0012856072 -338.45045 0 Loop time of 25.2013 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.445631667 -338.450446881 -338.450446881 Force two-norm initial, final = 1.09866 4.41011e-06 Force max component initial, final = 1.00141 3.12309e-06 Final line search alpha, max atom move = 1 3.12309e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 91.07 Neigh | 0.70624 | 0.70624 | 0.70624 | 0.0 | 2.80 Comm | 0.40749 | 0.40749 | 0.40749 | 0.0 | 1.62 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.01 Other | | 1.134 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781766 -338.3205 -338.3205 164.88335 -313.80446 -55.095796 863.55031 -338.3205 0 1781800 -338.32513 -338.32513 1.3795311 7.5803281 8.6167191 -12.058454 -338.32513 0 1781900 -338.32539 -338.32539 -4.9473773 -6.3611528 -8.5274619 0.046482917 -338.32539 0 1782000 -338.32539 -338.32539 0.52461833 -0.49987904 1.0028675 1.0708666 -338.32539 0 1782100 -338.32539 -338.32539 -0.30833374 -0.36805891 0.010305554 -0.56724785 -338.32539 0 1782200 -338.32539 -338.32539 0.21639974 -0.50735552 0.053296634 1.1032581 -338.32539 0 1782300 -338.32539 -338.32539 -0.034374581 0.041376392 -0.015733826 -0.12876631 -338.32539 0 1782400 -338.32539 -338.32539 0.031112356 -0.043203351 0.024385313 0.1121551 -338.32539 0 1782404 -338.32539 -338.32539 -0.019102584 -0.027885963 -0.056221697 0.026799909 -338.32539 0 Loop time of 24.2179 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.320495701 -338.325388209 -338.325388209 Force two-norm initial, final = 1.13323 0.000109018 Force max component initial, final = 1.02634 6.68337e-05 Final line search alpha, max atom move = 1 6.68337e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.916 | 21.916 | 21.916 | 0.0 | 90.49 Neigh | 0.79493 | 0.79493 | 0.79493 | 0.0 | 3.28 Comm | 0.49877 | 0.49877 | 0.49877 | 0.0 | 2.06 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.006 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782404 -338.20112 -338.20112 159.22448 -322.732 -36.940588 837.34602 -338.20112 0 1782500 -338.20559 -338.20559 3.9545247 10.750725 -0.80363625 1.9164849 -338.20559 0 1782600 -338.20561 -338.20561 0.19558725 0.48278364 1.3182001 -1.214222 -338.20561 0 1782700 -338.20561 -338.20561 -3.0237294 -4.1711018 -0.55585814 -4.3442282 -338.20561 0 1782800 -338.20561 -338.20561 0.56948294 0.89663172 0.55733616 0.25448095 -338.20561 0 1782900 -338.20561 -338.20561 -0.03456576 0.081759746 -0.096787214 -0.088669812 -338.20561 0 1783000 -338.20561 -338.20561 -0.00014251702 0.0025949874 0.011244647 -0.014267186 -338.20561 0 1783100 -338.20561 -338.20561 -0.0018500627 -0.0037896851 0.00040734199 -0.0021678451 -338.20561 0 1783200 -338.20561 -338.20561 -1.618455e-05 -3.696518e-05 -1.4939099e-05 3.3506286e-06 -338.20561 0 1783284 -338.20561 -338.20561 -1.3623245e-08 7.550216e-09 -8.673876e-09 -3.9746075e-08 -338.20561 0 Loop time of 33.1906 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.201124269 -338.205614194 -338.205614194 Force two-norm initial, final = 1.10493 1.04863e-10 Force max component initial, final = 0.995461 4.72426e-11 Final line search alpha, max atom move = 1 4.72426e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.052 | 30.052 | 30.052 | 0.0 | 90.54 Neigh | 0.86292 | 0.86292 | 0.86292 | 0.0 | 2.60 Comm | 0.76015 | 0.76015 | 0.76015 | 0.0 | 2.29 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.01 Other | | 1.513 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783284 -338.09234 -338.09234 147.02971 -311.42256 -22.151944 774.66365 -338.09234 0 1783300 -338.09547 -338.09547 21.455858 -32.990385 105.9711 -8.6131373 -338.09547 0 1783400 -338.09607 -338.09607 12.303014 17.021925 13.505514 6.381604 -338.09607 0 1783500 -338.09609 -338.09609 0.86255084 2.5275512 1.7334968 -1.6733955 -338.09609 0 1783600 -338.09609 -338.09609 1.2581938 2.0591037 1.2324701 0.48300771 -338.09609 0 1783700 -338.09609 -338.09609 0.26852037 -0.084439607 0.29894553 0.5910552 -338.09609 0 1783800 -338.09609 -338.09609 0.15536106 0.13278802 0.11052007 0.22277509 -338.09609 0 1783900 -338.09609 -338.09609 0.20285973 0.23885288 0.24148864 0.12823766 -338.09609 0 1784000 -338.09609 -338.09609 -0.022460688 0.010709508 -0.075837093 -0.0022544785 -338.09609 0 1784100 -338.09609 -338.09609 0.053104421 0.079790383 0.023486399 0.056036483 -338.09609 0 1784200 -338.09609 -338.09609 -0.0045520968 -0.018506392 0.015056529 -0.010206427 -338.09609 0 1784290 -338.09609 -338.09609 0.00095089009 -0.0084164345 0.0040016936 0.0072674112 -338.09609 0 Loop time of 38.3551 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.092336643 -338.096089576 -338.096089576 Force two-norm initial, final = 1.02677 1.76931e-05 Force max component initial, final = 0.921183 1.00131e-05 Final line search alpha, max atom move = 1 1.00131e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.363 | 34.363 | 34.363 | 0.0 | 89.59 Neigh | 1.3247 | 1.3247 | 1.3247 | 0.0 | 3.45 Comm | 0.72374 | 0.72374 | 0.72374 | 0.0 | 1.89 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.00 Modify | 0.023068 | 0.023068 | 0.023068 | 0.0 | 0.06 Other | | 1.92 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 136 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 : 1784290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784290 -337.99771 -337.99771 127.68733 -282.55196 -14.593766 680.20773 -337.99771 0 1784300 -337.99997 -337.99997 27.938634 41.969599 13.480637 28.365666 -337.99997 0 1784400 -338.00056 -338.00056 2.8198961 5.5754591 4.0997026 -1.2154733 -338.00056 0 1784500 -338.00056 -338.00056 -0.42061254 -1.0126191 -0.42016964 0.17095112 -338.00056 0 1784600 -338.00057 -338.00057 0.94462844 0.67701506 0.22462145 1.9322488 -338.00057 0 1784700 -338.00057 -338.00057 0.010000969 0.044443689 0.10133182 -0.1157726 -338.00057 0 1784800 -338.00057 -338.00057 0.14491028 0.13554937 0.19286334 0.10631811 -338.00057 0 1784900 -338.00057 -338.00057 0.010065107 0.028266016 0.017977753 -0.016048448 -338.00057 0 1784919 -338.00057 -338.00057 -0.0097818208 -0.02014556 -0.021642983 0.01244308 -338.00057 0 Loop time of 23.8328 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.997714731 -338.000566272 -338.000566272 Force two-norm initial, final = 0.905214 4.03839e-05 Force max component initial, final = 0.80906 2.57465e-05 Final line search alpha, max atom move = 1 2.57465e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.37 | 21.37 | 21.37 | 0.0 | 89.66 Neigh | 0.81611 | 0.81611 | 0.81611 | 0.0 | 3.42 Comm | 0.4371 | 0.4371 | 0.4371 | 0.0 | 1.83 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.01 Other | | 1.208 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784919 -337.91992 -337.91992 104.89914 -239.40156 -7.7037653 561.80274 -337.91992 0 1785000 -337.92179 -337.92179 12.373746 -18.622461 11.450735 44.292963 -337.92179 0 1785100 -337.92185 -337.92185 -4.4711562 -12.472954 -7.5749267 6.6344115 -337.92185 0 1785200 -337.92185 -337.92185 -1.9135489 -2.0852936 -1.3422945 -2.3130585 -337.92185 0 1785300 -337.92185 -337.92185 -0.25242703 -0.36118884 -0.23290536 -0.1631869 -337.92185 0 1785400 -337.92185 -337.92185 0.57760795 0.81747634 0.44194829 0.47339922 -337.92185 0 1785500 -337.92185 -337.92185 -0.033621517 -0.03642543 -0.1737749 0.10933578 -337.92185 0 1785523 -337.92185 -337.92185 0.0084755499 0.033456333 -0.0044867945 -0.0035428892 -337.92185 0 Loop time of 24.8467 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.919919141 -337.921851518 -337.921851518 Force two-norm initial, final = 0.750259 5.20253e-05 Force max component initial, final = 0.668372 3.98165e-05 Final line search alpha, max atom move = 1 3.98165e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.784 | 20.784 | 20.784 | 0.0 | 83.65 Neigh | 2.4951 | 2.4951 | 2.4951 | 0.0 | 10.04 Comm | 0.48478 | 0.48478 | 0.48478 | 0.0 | 1.95 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.042351 | 0.042351 | 0.042351 | 0.0 | 0.17 Other | | 1.04 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785523 -337.8608 -337.8608 78.925139 -186.9043 -4.02053 427.70025 -337.8608 0 1785600 -337.8619 -337.8619 1.6875237 1.9348289 1.8517294 1.2760129 -337.8619 0 1785700 -337.86191 -337.86191 -0.37809079 -0.15421197 -1.4341034 0.45404302 -337.86191 0 1785800 -337.86192 -337.86192 0.52716937 -0.10254574 0.51846506 1.1655888 -337.86192 0 1785900 -337.86192 -337.86192 0.015991141 0.044890851 0.047222407 -0.044139834 -337.86192 0 1786000 -337.86192 -337.86192 -0.059986852 -0.04063773 -0.19815742 0.058834598 -337.86192 0 1786100 -337.86192 -337.86192 -0.029373768 0.0091001275 -0.01185528 -0.085366152 -337.86192 0 1786200 -337.86192 -337.86192 -0.0044136453 0.0259456 -0.038826695 -0.00035984114 -337.86192 0 1786279 -337.86192 -337.86192 -0.022106247 -0.042167867 -0.0057283351 -0.018422538 -337.86192 0 Loop time of 28.3147 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.860795287 -337.861915309 -337.861915309 Force two-norm initial, final = 0.573322 5.60697e-05 Force max component initial, final = 0.508924 5.01892e-05 Final line search alpha, max atom move = 1 5.01892e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 90.40 Neigh | 0.82154 | 0.82154 | 0.82154 | 0.0 | 2.90 Comm | 0.584 | 0.584 | 0.584 | 0.0 | 2.06 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.06 Other | | 1.293 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 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 : 1786279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786279 -337.8216 -337.8216 52.895261 -123.96053 -1.7677127 284.41402 -337.8216 0 1786300 -337.82202 -337.82202 36.77314 29.901018 43.890908 36.527495 -337.82202 0 1786400 -337.82209 -337.82209 -3.7078127 6.0352172 -10.531459 -6.6271958 -337.82209 0 1786500 -337.82209 -337.82209 -2.457309 -1.3522311 -2.3486277 -3.6710683 -337.82209 0 1786600 -337.82209 -337.82209 0.31778282 0.10843831 0.46751003 0.37740011 -337.82209 0 1786700 -337.82209 -337.82209 -0.71132997 -0.67525037 -0.86192617 -0.59681336 -337.82209 0 1786800 -337.82209 -337.82209 -0.030945043 -0.017754709 -0.02141715 -0.05366327 -337.82209 0 1786900 -337.82209 -337.82209 -0.00011659763 -0.00144461 0.0018419398 -0.00074712271 -337.82209 0 1787000 -337.82209 -337.82209 -1.2722471e-06 0.00048286781 0.00030827313 -0.00079495769 -337.82209 0 1787100 -337.82209 -337.82209 3.361391e-09 -3.860098e-08 -1.5973066e-08 6.4658219e-08 -337.82209 0 1787200 -337.82209 -337.82209 5.1952776e-08 5.1310981e-08 7.9621586e-08 2.4925762e-08 -337.82209 0 1787246 -337.82209 -337.82209 -4.8384211e-09 -6.5077799e-09 -2.5169847e-08 1.7162364e-08 -337.82209 0 Loop time of 36.1294 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.821595629 -337.822094887 -337.822094887 Force two-norm initial, final = 0.381176 3.95396e-11 Force max component initial, final = 0.338474 2.99559e-11 Final line search alpha, max atom move = 1 2.99559e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.929 | 32.929 | 32.929 | 0.0 | 91.14 Neigh | 0.8023 | 0.8023 | 0.8023 | 0.0 | 2.22 Comm | 0.6951 | 0.6951 | 0.6951 | 0.0 | 1.92 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.022828 | 0.022828 | 0.022828 | 0.0 | 0.06 Other | | 1.68 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787246 -337.80307 -337.80307 24.04776 -60.646875 -0.6548043 133.44496 -337.80307 0 1787300 -337.80318 -337.80318 -7.212996 3.3161036 -16.610783 -8.3443081 -337.80318 0 1787400 -337.80319 -337.80319 -0.095528842 3.1760092 -2.5072531 -0.95534265 -337.80319 0 1787500 -337.80319 -337.80319 0.14171536 0.018881282 0.36321191 0.043052885 -337.80319 0 1787600 -337.80319 -337.80319 0.031538022 0.032384857 0.030764443 0.031464765 -337.80319 0 1787700 -337.80319 -337.80319 -0.032914385 -0.036572222 -0.030275959 -0.031894973 -337.80319 0 1787800 -337.80319 -337.80319 0.00033422226 -0.00034501455 0.0010810687 0.00026661264 -337.80319 0 1787900 -337.80319 -337.80319 0.00032055567 0.0038576365 0.00027681318 -0.0031727827 -337.80319 0 1788000 -337.80319 -337.80319 -1.8327959e-06 -5.2169674e-05 -2.8914039e-05 7.5585326e-05 -337.80319 0 1788100 -337.80319 -337.80319 8.2083813e-09 -6.4860327e-08 2.0720352e-08 6.8765119e-08 -337.80319 0 1788173 -337.80319 -337.80319 1.6292357e-09 1.2740235e-09 9.8769266e-10 2.625991e-09 -337.80319 0 Loop time of 33.9757 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.803069053 -337.803188856 -337.803188856 Force two-norm initial, final = 0.180509 6.88413e-12 Force max component initial, final = 0.158825 3.12536e-12 Final line search alpha, max atom move = 1 3.12536e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.677 | 31.677 | 31.677 | 0.0 | 93.23 Neigh | 0.21755 | 0.21755 | 0.21755 | 0.0 | 0.64 Comm | 0.57724 | 0.57724 | 0.57724 | 0.0 | 1.70 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0024347 | 0.0024347 | 0.0024347 | 0.0 | 0.01 Other | | 1.501 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 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 : 1788173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788173 -337.80555 -337.80555 -3.865142 5.9471836 -0.10280175 -17.439808 -337.80555 0 1788200 -337.80556 -337.80556 1.0247616 3.0902127 -6.4273037 6.4113758 -337.80556 0 1788300 -337.80556 -337.80556 -0.1305158 -0.10689192 0.22431499 -0.50897046 -337.80556 0 1788400 -337.80556 -337.80556 -0.42720539 -0.63367361 -0.17373943 -0.47420312 -337.80556 0 1788500 -337.80556 -337.80556 -0.052955144 0.030149322 0.01856584 -0.20758059 -337.80556 0 1788600 -337.80556 -337.80556 -0.0035080307 0.0057334157 -0.016606177 0.00034866936 -337.80556 0 1788700 -337.80556 -337.80556 -0.0083432821 2.38075e-05 -0.0078873834 -0.01716627 -337.80556 0 1788800 -337.80556 -337.80556 -0.00058798334 -0.0039193766 0.0026004035 -0.0004449769 -337.80556 0 1788900 -337.80556 -337.80556 1.0873012e-05 -6.3991407e-06 2.475861e-05 1.4259567e-05 -337.80556 0 1789000 -337.80556 -337.80556 1.5245349e-08 2.1491092e-08 7.7870073e-09 1.6457946e-08 -337.80556 0 1789013 -337.80556 -337.80556 -1.5754515e-07 -2.8621596e-07 -1.5951527e-08 -1.7046795e-07 -337.80556 0 Loop time of 30.7703 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.805545872 -337.805558441 -337.805558441 Force two-norm initial, final = 0.0265482 3.98254e-10 Force max component initial, final = 0.0207576 3.40663e-10 Final line search alpha, max atom move = 1 3.40663e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.812 | 28.812 | 28.812 | 0.0 | 93.63 Neigh | 0.051887 | 0.051887 | 0.051887 | 0.0 | 0.17 Comm | 0.48873 | 0.48873 | 0.48873 | 0.0 | 1.59 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.01 Other | | 1.415 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789013 -337.82899 -337.82899 -32.067694 70.284704 0.47843376 -166.96622 -337.82899 0 1789100 -337.82917 -337.82917 6.2150425 2.1543091 2.5629335 13.927885 -337.82917 0 1789200 -337.82917 -337.82917 0.46649614 1.7189513 -0.48304533 0.16358246 -337.82917 0 1789300 -337.82917 -337.82917 -0.1219433 -0.31615473 0.082296904 -0.13197207 -337.82917 0 1789400 -337.82917 -337.82917 -0.015884372 -0.029146955 -0.032764414 0.014258252 -337.82917 0 1789500 -337.82917 -337.82917 -0.017081478 -0.03828794 -0.062774751 0.049818256 -337.82917 0 1789600 -337.82917 -337.82917 -0.003316358 0.0010709645 -0.0052639119 -0.0057561266 -337.82917 0 1789700 -337.82917 -337.82917 5.4635892e-05 -8.4723489e-06 8.4846697e-05 8.7533327e-05 -337.82917 0 1789800 -337.82917 -337.82917 -3.2139209e-08 1.4251306e-08 -5.3862572e-08 -5.6806361e-08 -337.82917 0 1789900 -337.82917 -337.82917 2.5845787e-08 1.6031783e-08 6.8776898e-09 5.4627889e-08 -337.82917 0 1789988 -337.82917 -337.82917 -1.3686734e-09 9.9697475e-11 -1.4455667e-10 -4.0611611e-09 -337.82917 0 Loop time of 35.8371 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.828992133 -337.829173029 -337.829173029 Force two-norm initial, final = 0.222832 6.08213e-12 Force max component initial, final = 0.198729 4.83386e-12 Final line search alpha, max atom move = 1 4.83386e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.411 | 33.411 | 33.411 | 0.0 | 93.23 Neigh | 0.21714 | 0.21714 | 0.21714 | 0.0 | 0.61 Comm | 0.73865 | 0.73865 | 0.73865 | 0.0 | 2.06 Output | 0.016807 | 0.016807 | 0.016807 | 0.0 | 0.05 Modify | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.05 Other | | 1.434 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 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 : 1789988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789988 -337.87297 -337.87297 -58.204472 133.65675 1.8692113 -310.13938 -337.87297 0 1790000 -337.87344 -337.87344 -39.714213 -52.870187 -4.7286037 -61.543847 -337.87344 0 1790100 -337.87358 -337.87358 -1.4890324 -4.5715152 -4.8034377 4.9078557 -337.87358 0 1790200 -337.87358 -337.87358 -0.048221681 -0.13991034 -0.16740871 0.162654 -337.87358 0 1790300 -337.87358 -337.87358 -0.020805419 0.022345672 0.029654118 -0.11441605 -337.87358 0 1790355 -337.87358 -337.87358 0.021601283 -0.056383168 0.07467134 0.046515676 -337.87358 0 Loop time of 14.0227 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.872969874 -337.873577413 -337.873577413 Force two-norm initial, final = 0.414838 0.000126327 Force max component initial, final = 0.369117 8.88651e-05 Final line search alpha, max atom move = 1 8.88651e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.334 | 12.334 | 12.334 | 0.0 | 87.96 Neigh | 0.69413 | 0.69413 | 0.69413 | 0.0 | 4.95 Comm | 0.36151 | 0.36151 | 0.36151 | 0.0 | 2.58 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.01 Other | | 0.6316 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790355 -337.93661 -337.93661 -81.185147 193.59767 5.6564919 -442.8096 -337.93661 0 1790400 -337.93778 -337.93778 -15.566167 -19.092902 -25.862219 -1.7433814 -337.93778 0 1790500 -337.93786 -337.93786 -0.99267327 2.2634788 -2.9398377 -2.3016609 -337.93786 0 1790600 -337.93786 -337.93786 -0.15557726 0.35599647 -0.6950689 -0.12765934 -337.93786 0 1790700 -337.93786 -337.93786 0.061744771 0.02025171 0.03891313 0.12606947 -337.93786 0 1790800 -337.93786 -337.93786 0.0015657227 0.00062054679 0.0020470584 0.0020295629 -337.93786 0 1790900 -337.93786 -337.93786 -2.2484921e-05 -6.7477979e-05 -0.00016094956 0.00016097278 -337.93786 0 1790975 -337.93786 -337.93786 3.6992279e-05 -3.5623757e-06 2.1623303e-05 9.291591e-05 -337.93786 0 Loop time of 23.1909 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.936605556 -337.9378586 -337.9378586 Force two-norm initial, final = 0.593565 1.17191e-07 Force max component initial, final = 0.52696 1.10582e-07 Final line search alpha, max atom move = 1 1.10582e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.335 | 21.335 | 21.335 | 0.0 | 92.00 Neigh | 0.49299 | 0.49299 | 0.49299 | 0.0 | 2.13 Comm | 0.3484 | 0.3484 | 0.3484 | 0.0 | 1.50 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.01 Other | | 1.013 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790975 -338.0185 -338.0185 -104.5187 240.17474 9.5754921 -563.30633 -338.0185 0 1791000 -338.02029 -338.02029 57.792655 45.827907 90.031439 37.518619 -338.02029 0 1791100 -338.02054 -338.02054 -0.44948923 -6.4241636 4.6614086 0.41428729 -338.02054 0 1791200 -338.02056 -338.02056 0.19568523 -0.37908389 0.55079554 0.41534405 -338.02056 0 1791300 -338.02056 -338.02056 0.18135323 0.25313953 0.19990067 0.091019499 -338.02056 0 1791400 -338.02056 -338.02056 -0.0088525594 0.1415609 0.052976707 -0.22109528 -338.02056 0 1791500 -338.02056 -338.02056 -0.050916599 -0.089432395 -0.025254474 -0.038062928 -338.02056 0 1791600 -338.02056 -338.02056 -0.0044390609 0.011023061 0.002274961 -0.026615205 -338.02056 0 1791700 -338.02056 -338.02056 0.018083127 0.0058469695 0.0062479497 0.042154462 -338.02056 0 1791800 -338.02056 -338.02056 -2.1698862e-07 2.3511316e-07 -3.6448681e-07 -5.215922e-07 -338.02056 0 1791900 -338.02056 -338.02056 1.0339405e-08 1.5395783e-08 1.663469e-08 -1.0122567e-09 -338.02056 0 1791902 -338.02056 -338.02056 2.3974062e-08 -3.6406382e-08 3.0258806e-09 1.0530269e-07 -338.02056 0 Loop time of 34.5556 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.018501105 -338.020559269 -338.020559269 Force two-norm initial, final = 0.752311 1.35212e-10 Force max component initial, final = 0.670256 1.25309e-10 Final line search alpha, max atom move = 1 1.25309e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.461 | 31.461 | 31.461 | 0.0 | 91.04 Neigh | 0.90872 | 0.90872 | 0.90872 | 0.0 | 2.63 Comm | 0.66687 | 0.66687 | 0.66687 | 0.0 | 1.93 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.07 Other | | 1.495 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1791902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791902 -338.11661 -338.11661 -125.47157 275.79399 15.672868 -667.88156 -338.11661 0 1792000 -338.11948 -338.11948 -10.649152 -21.389754 -10.587446 0.02974356 -338.11948 0 1792100 -338.11954 -338.11954 1.203092 1.5228325 2.1902408 -0.10379717 -338.11954 0 1792200 -338.11954 -338.11954 0.014532161 -0.0076433209 0.46289393 -0.41165412 -338.11954 0 1792300 -338.11954 -338.11954 -0.069538027 0.064242179 -0.071171739 -0.20168452 -338.11954 0 1792400 -338.11954 -338.11954 0.037735473 0.032208522 -0.01672613 0.097724026 -338.11954 0 1792500 -338.11954 -338.11954 0.032697218 -0.017173529 0.021626097 0.093639085 -338.11954 0 1792600 -338.11954 -338.11954 0.0055487303 -0.010149583 0.0048615765 0.021934197 -338.11954 0 1792700 -338.11954 -338.11954 4.6177779e-05 3.8079623e-05 4.1972267e-05 5.8481447e-05 -338.11954 0 1792800 -338.11954 -338.11954 -2.5623291e-09 -1.3905327e-07 -8.5709968e-08 2.1707625e-07 -338.11954 0 1792822 -338.11954 -338.11954 3.072086e-09 7.1488641e-09 1.0367483e-08 -8.3000889e-09 -338.11954 0 Loop time of 34.8842 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.116607337 -338.119542719 -338.119542719 Force two-norm initial, final = 0.887956 1.98776e-11 Force max component initial, final = 0.794534 1.23317e-11 Final line search alpha, max atom move = 1 1.23317e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.16 | 31.16 | 31.16 | 0.0 | 89.33 Neigh | 1.4181 | 1.4181 | 1.4181 | 0.0 | 4.07 Comm | 0.69305 | 0.69305 | 0.69305 | 0.0 | 1.99 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0023906 | 0.0023906 | 0.0023906 | 0.0 | 0.01 Other | | 1.61 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792822 -338.22805 -338.22805 -139.78329 299.03234 26.673006 -745.05521 -338.22805 0 1792900 -338.23166 -338.23166 12.993839 28.125164 0.30825971 10.548093 -338.23166 0 1793000 -338.2318 -338.2318 -2.9294285 1.2045656 -7.2356986 -2.7571524 -338.2318 0 1793100 -338.2318 -338.2318 -0.1362374 -0.86592897 -0.11123388 0.56845063 -338.2318 0 1793200 -338.2318 -338.2318 0.055299204 0.15448217 0.035275551 -0.023860108 -338.2318 0 1793300 -338.2318 -338.2318 0.076343104 0.10076465 0.10643623 0.021828434 -338.2318 0 1793400 -338.2318 -338.2318 -0.014191638 -0.0068881178 -0.015194364 -0.020492433 -338.2318 0 1793500 -338.2318 -338.2318 -0.0029993052 -0.0069870652 -0.002090011 7.9160629e-05 -338.2318 0 1793600 -338.2318 -338.2318 3.4651027e-06 1.1644606e-05 3.0361699e-06 -4.2854679e-06 -338.2318 0 1793700 -338.2318 -338.2318 -4.0279114e-08 -4.6881615e-08 -4.2742177e-08 -3.121355e-08 -338.2318 0 1793800 -338.2318 -338.2318 -8.1600851e-09 -1.5391135e-08 -5.5142529e-09 -3.5748674e-09 -338.2318 0 1793811 -338.2318 -338.2318 1.5710183e-08 5.8068803e-08 5.2746228e-09 -1.6212877e-08 -338.2318 0 Loop time of 37.147 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.228048806 -338.231804828 -338.231804828 Force two-norm initial, final = 0.987405 7.23158e-11 Force max component initial, final = 0.886142 6.90311e-11 Final line search alpha, max atom move = 1 6.90311e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.467 | 33.467 | 33.467 | 0.0 | 90.09 Neigh | 1.0739 | 1.0739 | 1.0739 | 0.0 | 2.89 Comm | 0.79106 | 0.79106 | 0.79106 | 0.0 | 2.13 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.06 Other | | 1.792 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76566 ave 76566 max 76566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76566 Ave neighs/atom = 660.052 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 : 1793811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793811 -338.34896 -338.34896 -150.39863 303.62736 39.532542 -794.35578 -338.34896 0 1793900 -338.35326 -338.35326 8.4807278 28.248762 13.076 -15.882578 -338.35326 0 1794000 -338.35333 -338.35333 -1.7286177 2.2322966 -2.3243367 -5.093813 -338.35333 0 1794100 -338.35333 -338.35333 -2.3593487 -1.1858439 -1.4163755 -4.4758268 -338.35333 0 1794200 -338.35334 -338.35334 0.16719057 -0.48091517 -0.33880615 1.321293 -338.35334 0 1794300 -338.35334 -338.35334 -0.09036307 -0.081221061 -0.23616463 0.046296486 -338.35334 0 1794400 -338.35334 -338.35334 0.041215776 -0.030407301 0.035379475 0.11867515 -338.35334 0 1794500 -338.35334 -338.35334 -0.02742055 -0.023832536 0.0014481326 -0.059877246 -338.35334 0 1794600 -338.35334 -338.35334 -0.017963611 -0.010951039 -0.074848122 0.031908329 -338.35334 0 1794627 -338.35334 -338.35334 -0.0013874045 -0.0028489076 -0.0018597581 0.00054645224 -338.35334 0 Loop time of 30.7807 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.348955393 -338.353335434 -338.353335434 Force two-norm initial, final = 1.04715 4.12322e-06 Force max component initial, final = 0.944543 3.38577e-06 Final line search alpha, max atom move = 1 3.38577e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.818 | 27.818 | 27.818 | 0.0 | 90.38 Neigh | 0.91475 | 0.91475 | 0.91475 | 0.0 | 2.97 Comm | 0.70991 | 0.70991 | 0.70991 | 0.0 | 2.31 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.07 Other | | 1.315 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794627 -338.47422 -338.47422 -154.63125 289.12448 56.779534 -809.79777 -338.47422 0 1794700 -338.47864 -338.47864 36.910279 58.986975 7.8227927 43.92107 -338.47864 0 1794800 -338.47889 -338.47889 4.6691117 8.5863495 8.0624045 -2.641419 -338.47889 0 1794900 -338.47889 -338.47889 -0.61060925 -0.51754682 0.54791272 -1.8621936 -338.47889 0 1795000 -338.47889 -338.47889 0.48332006 1.9257688 -0.8190827 0.34327408 -338.47889 0 1795100 -338.47889 -338.47889 -0.17806667 -0.03819298 -0.26817796 -0.22782908 -338.47889 0 1795200 -338.47889 -338.47889 -0.0064659778 0.045426723 0.069718242 -0.1345429 -338.47889 0 1795300 -338.47889 -338.47889 0.0528879 0.0057474794 0.032086976 0.12082924 -338.47889 0 1795400 -338.47889 -338.47889 -0.026921406 -0.0049479235 -0.02502425 -0.050792045 -338.47889 0 1795500 -338.47889 -338.47889 -0.0031706262 -0.025613937 -0.01425226 0.030354318 -338.47889 0 1795600 -338.47889 -338.47889 -0.0020486492 -0.0015981603 -0.0014769761 -0.0030708112 -338.47889 0 1795700 -338.47889 -338.47889 3.0157601e-05 0.0011565385 -0.00095071004 -0.0001153557 -338.47889 0 1795758 -338.47889 -338.47889 4.1064462e-05 2.1290974e-05 4.4786152e-05 5.7116259e-05 -338.47889 0 Loop time of 42.3356 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.47421761 -338.478889043 -338.478889043 Force two-norm initial, final = 1.06072 9.00547e-08 Force max component initial, final = 0.962655 6.79121e-08 Final line search alpha, max atom move = 1 6.79121e-08 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.219 | 38.219 | 38.219 | 0.0 | 90.28 Neigh | 1.2443 | 1.2443 | 1.2443 | 0.0 | 2.94 Comm | 0.97447 | 0.97447 | 0.97447 | 0.0 | 2.30 Output | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.00 Modify | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 0.01 Other | | 1.894 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1795758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795758 -338.59765 -338.59765 -150.39547 251.86777 78.883188 -781.93737 -338.59765 0 1795800 -338.60173 -338.60173 37.61433 92.220784 46.157761 -25.535554 -338.60173 0 1795900 -338.60211 -338.60211 23.170031 39.625432 28.237096 1.6475652 -338.60211 0 1796000 -338.60214 -338.60214 -0.51781716 -1.2330036 0.045060725 -0.36550862 -338.60214 0 1796100 -338.60215 -338.60215 -0.70279707 -1.3547638 -0.97665447 0.22302703 -338.60215 0 1796200 -338.60215 -338.60215 -0.36793663 -0.59112855 -0.7465187 0.23383738 -338.60215 0 1796300 -338.60215 -338.60215 -0.29914943 -0.71881259 -0.29405508 0.11541939 -338.60215 0 1796400 -338.60215 -338.60215 0.16658665 0.076102206 0.079282174 0.34437558 -338.60215 0 1796500 -338.60215 -338.60215 -0.00093693167 0.0058759341 0.0047452772 -0.013432006 -338.60215 0 1796600 -338.60215 -338.60215 -0.0023577654 0.0056788957 -0.036685571 0.023933379 -338.60215 0 1796700 -338.60215 -338.60215 -0.00032851929 -0.00022271014 -0.002138564 0.0013757163 -338.60215 0 1796800 -338.60215 -338.60215 -3.9469159e-05 -9.0904131e-05 -0.00017120871 0.00014370536 -338.60215 0 1796900 -338.60215 -338.60215 3.9189149e-09 -4.2071087e-09 1.7648058e-08 -1.6842044e-09 -338.60215 0 1796939 -338.60215 -338.60215 -8.371585e-09 -1.7050498e-08 -9.6576064e-09 1.5933489e-09 -338.60215 0 Loop time of 44.3733 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.597654146 -338.60214622 -338.60214622 Force two-norm initial, final = 1.017 2.40712e-11 Force max component initial, final = 0.929293 2.02535e-11 Final line search alpha, max atom move = 1 2.02535e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40 | 40 | 40 | 0.0 | 90.14 Neigh | 1.5588 | 1.5588 | 1.5588 | 0.0 | 3.51 Comm | 0.9274 | 0.9274 | 0.9274 | 0.0 | 2.09 Output | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.00 Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.01 Other | | 1.883 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 146 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 : 1796939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796939 -338.71208 -338.71208 -138.25307 192.63729 106.05278 -713.44929 -338.71208 0 1797000 -338.71572 -338.71572 32.985096 31.160546 6.4588934 61.335847 -338.71572 0 1797100 -338.71591 -338.71591 3.5903151 2.0470834 10.227982 -1.5041197 -338.71591 0 1797200 -338.71591 -338.71591 -2.096636 -4.1451065 -2.0125348 -0.13226671 -338.71591 0 1797300 -338.71591 -338.71591 -0.26925398 -0.17193688 -0.12074391 -0.51508114 -338.71591 0 1797400 -338.71591 -338.71591 -0.47192483 0.42408554 -1.3177739 -0.52208613 -338.71591 0 1797500 -338.71591 -338.71591 -0.001719447 -0.064572817 0.093072692 -0.033658217 -338.71591 0 1797600 -338.71591 -338.71591 0.014848868 0.027518439 -0.0013731204 0.018401286 -338.71591 0 1797700 -338.71591 -338.71591 0.0007265537 0.024109697 0.017790967 -0.039721003 -338.71591 0 1797800 -338.71591 -338.71591 -2.5090171e-06 -3.2775429e-05 -4.7869992e-05 7.311837e-05 -338.71591 0 1797886 -338.71591 -338.71591 -1.5626838e-07 -1.8812408e-06 2.0282651e-06 -6.1582944e-07 -338.71591 0 Loop time of 36.2868 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.71208043 -338.715914566 -338.715914566 Force two-norm initial, final = 0.920965 3.46112e-09 Force max component initial, final = 0.847691 2.40936e-09 Final line search alpha, max atom move = 1 2.40936e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.114 | 32.114 | 32.114 | 0.0 | 88.50 Neigh | 1.819 | 1.819 | 1.819 | 0.0 | 5.01 Comm | 1.002 | 1.002 | 1.002 | 0.0 | 2.76 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.01 Other | | 1.349 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 Neighbor list builds = 166 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 : 1797886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797886 -338.81002 -338.81002 -117.69226 111.71816 137.52803 -602.32296 -338.81002 0 1797900 -338.81227 -338.81227 16.291936 82.328712 -152.92786 119.47496 -338.81227 0 1798000 -338.8128 -338.8128 -1.4435363 -1.9082493 -2.8817842 0.45942472 -338.8128 0 1798100 -338.81281 -338.81281 -0.38970945 0.047002972 -1.2608858 0.044754436 -338.81281 0 1798200 -338.81281 -338.81281 -0.33000958 0.41084053 -1.5577093 0.15684004 -338.81281 0 1798300 -338.81281 -338.81281 -0.011126769 0.75653093 -0.69143451 -0.098476723 -338.81281 0 1798400 -338.81281 -338.81281 -0.19073036 -0.17166256 -0.003988367 -0.39654017 -338.81281 0 1798500 -338.81281 -338.81281 0.017792735 -0.0020976037 0.032687599 0.02278821 -338.81281 0 1798557 -338.81281 -338.81281 -0.0020249555 -0.018384991 0.013135253 -0.00082512863 -338.81281 0 Loop time of 25.1997 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.810019104 -338.812812645 -338.812812645 Force two-norm initial, final = 0.775094 3.16925e-05 Force max component initial, final = 0.715501 2.18325e-05 Final line search alpha, max atom move = 1 2.18325e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 90.52 Neigh | 0.85256 | 0.85256 | 0.85256 | 0.0 | 3.38 Comm | 0.43813 | 0.43813 | 0.43813 | 0.0 | 1.74 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.07 Other | | 1.081 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1798557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798557 -338.88466 -338.88466 -88.113495 16.581337 169.79889 -450.72071 -338.88466 0 1798600 -338.88613 -338.88613 -27.911483 -19.235002 -26.628567 -37.870881 -338.88613 0 1798700 -338.88627 -338.88627 10.652037 1.0135291 11.866899 19.075683 -338.88627 0 1798800 -338.88628 -338.88628 -0.37784519 -0.52569571 -0.2104317 -0.39740816 -338.88628 0 1798900 -338.88628 -338.88628 -0.69363792 -1.3419082 -0.6964535 -0.042552073 -338.88628 0 1799000 -338.88628 -338.88628 0.31719083 0.27846763 0.091545021 0.58155984 -338.88628 0 1799100 -338.88628 -338.88628 0.176368 0.25852564 -0.082323296 0.35290166 -338.88628 0 1799200 -338.88628 -338.88628 -0.00063753806 0.0095923644 0.077739971 -0.089244949 -338.88628 0 1799300 -338.88628 -338.88628 -0.022327959 -0.0084052923 -0.028846449 -0.029732135 -338.88628 0 1799400 -338.88628 -338.88628 0.00067204124 0.00049223845 0.00093385187 0.00059003339 -338.88628 0 1799500 -338.88628 -338.88628 -0.00025948828 -0.00021372687 1.3393571e-05 -0.00057813154 -338.88628 0 1799600 -338.88628 -338.88628 1.6154849e-05 -5.1718182e-05 -2.0482067e-05 0.0001206648 -338.88628 0 1799700 -338.88628 -338.88628 -7.1853159e-08 -1.2474177e-07 -6.3942584e-08 -2.6875128e-08 -338.88628 0 1799726 -338.88628 -338.88628 3.8693285e-08 6.9449712e-08 1.1108333e-07 -6.4453191e-08 -338.88628 0 Loop time of 44.4477 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.884657968 -338.88628265 -338.88628265 Force two-norm initial, final = 0.594473 1.74451e-10 Force max component initial, final = 0.535317 1.319e-10 Final line search alpha, max atom move = 1 1.319e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.509 | 39.509 | 39.509 | 0.0 | 88.89 Neigh | 2.1086 | 2.1086 | 2.1086 | 0.0 | 4.74 Comm | 0.83654 | 0.83654 | 0.83654 | 0.0 | 1.88 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.02346 | 0.02346 | 0.02346 | 0.0 | 0.05 Other | | 1.97 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 179 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799726 -338.93118 -338.93118 -55.514986 -89.005391 203.29693 -280.83649 -338.93118 0 1799800 -338.93181 -338.93181 2.4484056 6.5986194 5.2362647 -4.4896673 -338.93181 0 1799900 -338.93184 -338.93184 -0.21647639 -0.031075396 0.55349057 -1.1718443 -338.93184 0 1800000 -338.93184 -338.93184 -0.31801043 -1.0184629 0.57926493 -0.51483332 -338.93184 0 1800100 -338.93184 -338.93184 -0.95928682 -0.85544325 -1.3488195 -0.67359766 -338.93184 0 1800200 -338.93184 -338.93184 0.028733322 0.039111016 0.049509163 -0.0024202121 -338.93184 0 1800300 -338.93184 -338.93184 0.0032103692 -0.0028279886 0.0094671608 0.0029919353 -338.93184 0 1800400 -338.93184 -338.93184 0.0009263224 0.0044307101 -0.00069551293 -0.00095623001 -338.93184 0 1800447 -338.93184 -338.93184 -0.0012701674 -0.0026030209 3.019141e-05 -0.0012376727 -338.93184 0 Loop time of 27.3399 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931184642 -338.931840693 -338.931840693 Force two-norm initial, final = 0.436843 3.43802e-06 Force max component initial, final = 0.333503 3.09115e-06 Final line search alpha, max atom move = 1 3.09115e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.567 | 24.567 | 24.567 | 0.0 | 89.86 Neigh | 1.0846 | 1.0846 | 1.0846 | 0.0 | 3.97 Comm | 0.53684 | 0.53684 | 0.53684 | 0.0 | 1.96 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 1.149 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800447 -338.94787 -338.94787 -20.615823 -191.71789 228.12978 -98.259363 -338.94787 0 1800500 -338.94801 -338.94801 -1.7189728 5.6214698 -6.1089901 -4.6693982 -338.94801 0 1800600 -338.94801 -338.94801 0.39039935 0.034914766 -0.2419537 1.378237 -338.94801 0 1800700 -338.94802 -338.94802 0.040025763 0.36092968 0.23625433 -0.47710673 -338.94802 0 1800800 -338.94802 -338.94802 -0.060932194 0.40298669 -0.89226734 0.30648406 -338.94802 0 1800900 -338.94802 -338.94802 0.17857836 -0.52889761 -0.037535114 1.1021678 -338.94802 0 1801000 -338.94802 -338.94802 0.051476567 -0.1073778 0.027930748 0.23387675 -338.94802 0 1801100 -338.94802 -338.94802 0.0052165636 0.029080784 -0.072530286 0.059099193 -338.94802 0 1801200 -338.94802 -338.94802 -0.006704146 0.016864652 -0.044749308 0.0077722183 -338.94802 0 1801300 -338.94802 -338.94802 0.0015533918 -0.0038530704 -0.00091497906 0.009428225 -338.94802 0 1801400 -338.94802 -338.94802 0.0013678455 0.0020304506 0.00061714736 0.0014559385 -338.94802 0 1801498 -338.94802 -338.94802 0.00010890395 -7.6790138e-05 -0.0002635279 0.0006670299 -338.94802 0 Loop time of 38.3036 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.947869845 -338.948015354 -338.948015354 Force two-norm initial, final = 0.374632 8.85526e-07 Force max component initial, final = 0.27089 7.92086e-07 Final line search alpha, max atom move = 1 7.92086e-07 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.798 | 35.798 | 35.798 | 0.0 | 93.46 Neigh | 0.21301 | 0.21301 | 0.21301 | 0.0 | 0.56 Comm | 0.68481 | 0.68481 | 0.68481 | 0.0 | 1.79 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.0027366 | 0.0027366 | 0.0027366 | 0.0 | 0.01 Other | | 1.605 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801498 -338.93658 -338.93658 13.71499 -279.0825 246.00453 74.222949 -338.93658 0 1801500 -338.93667 -338.93667 7.9070094 4.328501 2.5291668 16.863361 -338.93667 0 1801600 -338.93673 -338.93673 -0.10434389 -1.1923725 0.17625432 0.70308652 -338.93673 0 1801700 -338.93673 -338.93673 0.037469654 -1.0606493 0.85709671 0.31596157 -338.93673 0 1801800 -338.93673 -338.93673 -0.053373328 -0.092654865 0.028285961 -0.095751081 -338.93673 0 1801900 -338.93673 -338.93673 0.0068851389 0.010090362 0.010912658 -0.00034760304 -338.93673 0 1802000 -338.93673 -338.93673 0.00028293036 0.00028679268 0.00029182365 0.00027017476 -338.93673 0 1802100 -338.93673 -338.93673 2.5404022e-06 2.0269351e-06 4.4996482e-06 1.0946232e-06 -338.93673 0 1802200 -338.93673 -338.93673 5.157756e-06 2.9304549e-06 -1.1365534e-06 1.3679366e-05 -338.93673 0 1802300 -338.93673 -338.93673 5.9743779e-09 -8.8205384e-08 -6.4749175e-08 1.7087769e-07 -338.93673 0 1802331 -338.93673 -338.93673 4.972417e-08 2.7895419e-08 1.1994526e-07 1.3318323e-09 -338.93673 0 Loop time of 30.2328 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.93657785 -338.936729938 -338.936729938 Force two-norm initial, final = 0.451511 1.498e-10 Force max component initial, final = 0.331384 1.42389e-10 Final line search alpha, max atom move = 1 1.42389e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.154 | 28.154 | 28.154 | 0.0 | 93.12 Neigh | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.37 Comm | 0.57695 | 0.57695 | 0.57695 | 0.0 | 1.91 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.01 Other | | 1.387 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802331 -338.90229 -338.90229 43.707721 -341.04084 253.46909 218.69491 -338.90229 0 1802400 -338.90276 -338.90276 -12.00419 -5.3893548 5.7779111 -36.401126 -338.90276 0 1802500 -338.90277 -338.90277 0.20151513 0.69281721 0.34581905 -0.43409087 -338.90277 0 1802600 -338.90277 -338.90277 -0.059526677 -0.16873113 0.20558675 -0.21543565 -338.90277 0 1802700 -338.90277 -338.90277 0.013956114 0.032333372 0.051993291 -0.042458321 -338.90277 0 1802792 -338.90277 -338.90277 0.0065484542 0.041237453 -0.014059069 -0.0075330213 -338.90277 0 Loop time of 17.0366 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902289556 -338.90277045 -338.90277045 Force two-norm initial, final = 0.572861 6.82085e-05 Force max component initial, final = 0.404968 4.89869e-05 Final line search alpha, max atom move = 1 4.89869e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 92.37 Neigh | 0.35326 | 0.35326 | 0.35326 | 0.0 | 2.07 Comm | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.45 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.01 Other | | 0.6988 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802792 -338.85181 -338.85181 62.28102 -382.15282 247.27978 321.7161 -338.85181 0 1802800 -338.85249 -338.85249 16.55275 143.97622 -33.523406 -60.794564 -338.85249 0 1802900 -338.8527 -338.8527 -3.4104347 -1.4744013 -3.9915315 -4.7653714 -338.8527 0 1803000 -338.85271 -338.85271 0.18747578 0.52081363 -0.69584332 0.73745703 -338.85271 0 1803100 -338.85271 -338.85271 0.6808162 1.1817613 -0.10567089 0.96635821 -338.85271 0 1803200 -338.85271 -338.85271 -0.022436844 -0.059067107 -0.039829971 0.031586546 -338.85271 0 1803300 -338.85271 -338.85271 0.026126416 0.030386993 0.028802251 0.019190004 -338.85271 0 1803400 -338.85271 -338.85271 -0.002823075 -0.0019606878 -0.0056165271 -0.00089201008 -338.85271 0 1803500 -338.85271 -338.85271 2.1865726e-06 -4.5894684e-06 -3.2199692e-05 4.3348878e-05 -338.85271 0 1803600 -338.85271 -338.85271 -1.0918624e-08 -5.6416993e-08 6.5471488e-08 -4.1810369e-08 -338.85271 0 1803673 -338.85271 -338.85271 2.8497559e-09 4.6201637e-09 1.4006192e-09 2.5284847e-09 -338.85271 0 Loop time of 32.5019 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.85180874 -338.852708644 -338.852708644 Force two-norm initial, final = 0.671675 8.05457e-12 Force max component initial, final = 0.453814 5.48917e-12 Final line search alpha, max atom move = 1 5.48917e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.716 | 29.716 | 29.716 | 0.0 | 91.43 Neigh | 0.64316 | 0.64316 | 0.64316 | 0.0 | 1.98 Comm | 0.62349 | 0.62349 | 0.62349 | 0.0 | 1.92 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.01 Other | | 1.517 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1803673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803673 -338.79257 -338.79257 73.891362 -390.84765 232.29737 380.22436 -338.79257 0 1803700 -338.79364 -338.79364 -14.909923 -18.990946 -20.105471 -5.6333524 -338.79364 0 1803800 -338.79374 -338.79374 -7.5008763 -7.9658087 -2.9935507 -11.54327 -338.79374 0 1803900 -338.79374 -338.79374 -1.3184113 -0.27770413 -2.6304056 -1.0471243 -338.79374 0 1804000 -338.79374 -338.79374 0.46097415 1.6395576 -0.69217732 0.4355422 -338.79374 0 1804100 -338.79374 -338.79374 -0.27527314 -0.36665428 -0.65530293 0.1961378 -338.79374 0 1804200 -338.79374 -338.79374 0.015610917 0.11497178 -0.01471685 -0.053422185 -338.79374 0 1804300 -338.79374 -338.79374 0.049113146 0.12437974 -0.045647973 0.068607668 -338.79374 0 1804400 -338.79374 -338.79374 -0.19159185 -0.13605669 -0.27484523 -0.16387365 -338.79374 0 1804500 -338.79374 -338.79374 -0.020451694 -0.021915279 -0.03913031 -0.0003094936 -338.79374 0 1804600 -338.79374 -338.79374 -0.011325323 -0.011911217 0.0086219484 -0.0306867 -338.79374 0 1804700 -338.79374 -338.79374 -0.0085516246 -0.021459444 -0.011515198 0.0073197684 -338.79374 0 1804708 -338.79374 -338.79374 -0.011475973 0.0059532812 -0.007156783 -0.033224418 -338.79374 0 Loop time of 38.2829 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.792565515 -338.793741384 -338.793741384 Force two-norm initial, final = 0.716595 4.61087e-05 Force max component initial, final = 0.464188 3.94537e-05 Final line search alpha, max atom move = 1 3.94537e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.841 | 34.841 | 34.841 | 0.0 | 91.01 Neigh | 0.99601 | 0.99601 | 0.99601 | 0.0 | 2.60 Comm | 0.66689 | 0.66689 | 0.66689 | 0.0 | 1.74 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.00 Modify | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 0.01 Other | | 1.776 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76598 ave 76598 max 76598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76598 Ave neighs/atom = 660.328 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 : 1804708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804708 -338.85216 -338.85216 -71.863103 14.428047 138.99126 -369.00862 -338.85216 0 1804800 -338.85319 -338.85319 -12.480886 -30.74818 -20.508247 13.813768 -338.85319 0 1804900 -338.85321 -338.85321 1.8137298 3.3024741 2.7748036 -0.63608812 -338.85321 0 1805000 -338.85321 -338.85321 -0.4488222 -0.57099187 0.92559562 -1.7010703 -338.85321 0 1805100 -338.85321 -338.85321 1.1193769 0.63327322 0.7693729 1.9554846 -338.85321 0 1805200 -338.85322 -338.85322 -0.025825413 -0.097540088 -0.19314555 0.21320939 -338.85322 0 1805300 -338.85322 -338.85322 0.05455721 0.045489978 0.098035979 0.020145674 -338.85322 0 1805390 -338.85322 -338.85322 0.0021030859 -0.0065074842 0.0023697184 0.010447024 -338.85322 0 Loop time of 26.1267 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.852155761 -338.853215038 -338.853215038 Force two-norm initial, final = 0.486399 1.52584e-05 Force max component initial, final = 0.438297 1.24103e-05 Final line search alpha, max atom move = 1 1.24103e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.75 | 22.75 | 22.75 | 0.0 | 87.08 Neigh | 1.5806 | 1.5806 | 1.5806 | 0.0 | 6.05 Comm | 0.53676 | 0.53676 | 0.53676 | 0.0 | 2.05 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.058933 | 0.058933 | 0.058933 | 0.0 | 0.23 Other | | 1.2 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805390 -338.79601 -338.79601 69.675186 -379.99729 231.8481 357.17475 -338.79601 0 1805400 -338.79683 -338.79683 6.0578274 39.667756 -0.11871158 -21.375562 -338.79683 0 1805500 -338.79706 -338.79706 0.34661428 3.1976082 -1.6217345 -0.53603086 -338.79706 0 1805600 -338.79706 -338.79706 0.50522889 1.7429433 1.8944695 -2.1217261 -338.79706 0 1805700 -338.79706 -338.79706 0.22258234 0.27114617 -0.23040174 0.62700259 -338.79706 0 1805800 -338.79706 -338.79706 0.18225388 0.22769452 0.19547299 0.12359413 -338.79706 0 1805900 -338.79706 -338.79706 0.006292645 0.0031912679 0.0023240602 0.013362607 -338.79706 0 1806000 -338.79706 -338.79706 0.0013254147 -0.0087568745 -0.010606347 0.023339466 -338.79706 0 1806100 -338.79706 -338.79706 -3.5387193e-07 0.00029268483 -0.00029714767 3.4012226e-06 -338.79706 0 1806141 -338.79706 -338.79706 -2.1302493e-05 -5.5194647e-05 1.4724882e-05 -2.3437715e-05 -338.79706 0 Loop time of 27.8201 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.796010928 -338.797061745 -338.797061745 Force two-norm initial, final = 0.689605 7.56474e-08 Force max component initial, final = 0.451301 6.55804e-08 Final line search alpha, max atom move = 1 6.55804e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 91.92 Neigh | 0.75041 | 0.75041 | 0.75041 | 0.0 | 2.70 Comm | 0.44126 | 0.44126 | 0.44126 | 0.0 | 1.59 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.01 Other | | 1.055 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1806141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806141 -338.74256 -338.74256 67.656733 -338.04676 196.70558 344.31137 -338.74256 0 1806200 -338.74346 -338.74346 22.783218 27.860635 23.676734 16.812284 -338.74346 0 1806300 -338.7435 -338.7435 -0.025972545 0.068558037 -0.72114448 0.57466881 -338.7435 0 1806400 -338.7435 -338.7435 0.14168584 0.78588349 0.25530784 -0.6161338 -338.7435 0 1806500 -338.7435 -338.7435 0.16472227 0.28783773 0.12376504 0.082564031 -338.7435 0 1806600 -338.7435 -338.7435 0.082949829 -0.064302761 0.12757752 0.18557472 -338.7435 0 1806700 -338.7435 -338.7435 -0.00019254166 0.00061879408 -0.00091242175 -0.0002839973 -338.7435 0 1806758 -338.7435 -338.7435 0.00031476945 0.00052945395 0.0006675317 -0.00025267728 -338.7435 0 Loop time of 22.8155 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.742562078 -338.74349781 -338.74349781 Force two-norm initial, final = 0.630636 1.06647e-06 Force max component initial, final = 0.408959 7.92801e-07 Final line search alpha, max atom move = 1 7.92801e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.856 | 20.856 | 20.856 | 0.0 | 91.41 Neigh | 0.62631 | 0.62631 | 0.62631 | 0.0 | 2.75 Comm | 0.33188 | 0.33188 | 0.33188 | 0.0 | 1.45 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.10 Other | | 0.9794 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1806758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806758 -338.69679 -338.69679 56.89587 -277.7813 154.61031 293.8586 -338.69679 0 1806800 -338.69745 -338.69745 7.6713189 19.201887 14.063912 -10.251842 -338.69745 0 1806900 -338.69747 -338.69747 -3.0262296 -3.12528 0.31442432 -6.2678332 -338.69747 0 1807000 -338.69747 -338.69747 -0.10614181 0.24528328 -1.2485538 0.68484508 -338.69747 0 1807100 -338.69747 -338.69747 -0.032247503 -0.22378172 0.1316037 -0.00456449 -338.69747 0 1807200 -338.69747 -338.69747 -0.41115402 -0.026616153 -0.496419 -0.7104269 -338.69747 0 1807300 -338.69747 -338.69747 0.040322439 0.049153432 -0.10948972 0.18130361 -338.69747 0 1807400 -338.69747 -338.69747 -0.062859656 -0.19103028 0.081912377 -0.079461062 -338.69747 0 1807500 -338.69747 -338.69747 0.0045497351 0.0031180693 0.0015741325 0.0089570037 -338.69747 0 1807600 -338.69747 -338.69747 -0.0024017659 0.00030940132 -0.00035859375 -0.0071561052 -338.69747 0 1807700 -338.69747 -338.69747 -0.0059958235 -0.0017961496 -0.0023772638 -0.013814057 -338.69747 0 1807800 -338.69747 -338.69747 -0.0054285719 -0.0017799903 -0.0023848621 -0.012120863 -338.69747 0 1807860 -338.69747 -338.69747 -0.0028495773 -0.0029865804 -0.0028103956 -0.002751756 -338.69747 0 Loop time of 40.2261 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.696793812 -338.697469481 -338.697469481 Force two-norm initial, final = 0.524631 5.89394e-06 Force max component initial, final = 0.349069 3.54882e-06 Final line search alpha, max atom move = 1 3.54882e-06 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.279 | 37.279 | 37.279 | 0.0 | 92.67 Neigh | 0.5359 | 0.5359 | 0.5359 | 0.0 | 1.33 Comm | 0.72479 | 0.72479 | 0.72479 | 0.0 | 1.80 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.06 Other | | 1.662 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807860 -338.66232 -338.66232 43.925567 -203.15537 110.97878 223.95329 -338.66232 0 1807900 -338.66269 -338.66269 0.26936518 25.922801 -4.0545782 -21.060127 -338.66269 0 1808000 -338.66271 -338.66271 -0.18707438 -0.41866515 -0.17115923 0.028601234 -338.66271 0 1808100 -338.66271 -338.66271 -0.10499311 0.19929324 -0.25626897 -0.25800359 -338.66271 0 1808200 -338.66271 -338.66271 0.071505465 0.0077832986 0.11739017 0.089342931 -338.66271 0 1808300 -338.66271 -338.66271 -0.0043404382 -0.030899477 -0.0072981009 0.025176263 -338.66271 0 1808400 -338.66271 -338.66271 0.0088379713 0.011750639 0.015472624 -0.00070934865 -338.66271 0 1808484 -338.66271 -338.66271 -0.0038680352 -0.0079483258 -0.017700469 0.014044689 -338.66271 0 Loop time of 22.8335 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.662321027 -338.662706469 -338.662706469 Force two-norm initial, final = 0.390603 2.87931e-05 Force max component initial, final = 0.266052 2.10272e-05 Final line search alpha, max atom move = 1 2.10272e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 90.88 Neigh | 0.39466 | 0.39466 | 0.39466 | 0.0 | 1.73 Comm | 0.65167 | 0.65167 | 0.65167 | 0.0 | 2.85 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.10 Other | | 1.014 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 1808484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808484 -338.6416 -338.6416 26.379144 -120.49576 64.637561 134.99564 -338.6416 0 1808500 -338.64172 -338.64172 12.394105 41.291327 -10.348964 6.239951 -338.64172 0 1808600 -338.64174 -338.64174 0.2492691 -0.48933048 -0.91714505 2.1542828 -338.64174 0 1808700 -338.64174 -338.64174 0.045577676 -0.29164531 -0.13457419 0.56295252 -338.64174 0 1808800 -338.64174 -338.64174 -0.14838094 0.51588269 -0.61166171 -0.34936379 -338.64174 0 1808900 -338.64174 -338.64174 -0.079881562 -0.10816726 -0.034263 -0.097214428 -338.64174 0 1809000 -338.64174 -338.64174 0.12848401 0.2602904 0.1532122 -0.028050567 -338.64174 0 1809100 -338.64174 -338.64174 0.060593728 0.088745735 0.066153073 0.026882376 -338.64174 0 1809167 -338.64174 -338.64174 -0.0071941262 -0.013855833 -0.016377224 0.0086506792 -338.64174 0 Loop time of 24.965 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 = -338.641600753 -338.641743175 -338.641743175 Force two-norm initial, final = 0.233226 3.08911e-05 Force max component initial, final = 0.160384 1.94569e-05 Final line search alpha, max atom move = 1 1.94569e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.104 | 23.104 | 23.104 | 0.0 | 92.54 Neigh | 0.26088 | 0.26088 | 0.26088 | 0.0 | 1.04 Comm | 0.4251 | 0.4251 | 0.4251 | 0.0 | 1.70 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.01 Other | | 1.173 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809167 -338.63599 -338.63599 5.996059 -34.231097 15.873254 36.34602 -338.63599 0 1809200 -338.636 -338.636 -0.89524373 -2.3942257 -1.0579804 0.76647492 -338.636 0 1809300 -338.636 -338.636 -0.0054256347 0.19759377 -1.0621475 0.84827684 -338.636 0 1809400 -338.636 -338.636 0.029749316 -0.37557503 0.04086575 0.42395723 -338.636 0 1809500 -338.636 -338.636 -0.087858964 0.093895741 -0.18910418 -0.16836845 -338.636 0 1809600 -338.636 -338.636 0.03778897 -0.0066930026 -0.020831884 0.1408918 -338.636 0 1809700 -338.636 -338.636 0.097541152 0.076845563 0.10983927 0.10593862 -338.636 0 1809800 -338.636 -338.636 -0.0075295492 0.024979219 0.005878304 -0.05344617 -338.636 0 1809900 -338.636 -338.636 0.0090451275 0.010058767 0.0092346245 0.0078419916 -338.636 0 1809916 -338.636 -338.636 0.00038363016 -0.0018595262 -0.00018687718 0.0031972938 -338.636 0 Loop time of 27.0808 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.635985785 -338.636001443 -338.636001443 Force two-norm initial, final = 0.0642584 6.09326e-06 Force max component initial, final = 0.0431833 3.79871e-06 Final line search alpha, max atom move = 1 3.79871e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.254 | 25.254 | 25.254 | 0.0 | 93.25 Neigh | 0.089145 | 0.089145 | 0.089145 | 0.0 | 0.33 Comm | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.42 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.08 Other | | 1.331 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809916 -338.6458 -338.6458 -11.96503 55.989252 -29.812146 -62.072196 -338.6458 0 1810000 -338.64584 -338.64584 -2.1195355 1.0439504 -2.1429592 -5.2595976 -338.64584 0 1810100 -338.64584 -338.64584 -0.17194862 -0.55769503 -0.67854164 0.72039081 -338.64584 0 1810200 -338.64584 -338.64584 0.14332984 0.15671032 0.17602539 0.097253802 -338.64584 0 1810300 -338.64584 -338.64584 0.0010045291 -0.00022404329 0.0046002308 -0.0013626003 -338.64584 0 1810400 -338.64584 -338.64584 -0.00037818762 0.00013174616 -0.00021547776 -0.0010508312 -338.64584 0 1810500 -338.64584 -338.64584 -2.639656e-06 -1.0646473e-06 -2.7261542e-06 -4.1281665e-06 -338.64584 0 1810600 -338.64584 -338.64584 -4.4119572e-07 -1.7240022e-06 -7.6263991e-07 1.1630549e-06 -338.64584 0 1810634 -338.64584 -338.64584 -5.9688559e-08 -7.4936714e-08 -2.8593386e-08 -7.5535578e-08 -338.64584 0 Loop time of 25.9914 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.645800978 -338.6458364 -338.6458364 Force two-norm initial, final = 0.108131 1.4672e-10 Force max component initial, final = 0.0737497 8.97476e-11 Final line search alpha, max atom move = 1 8.97476e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.309 | 24.309 | 24.309 | 0.0 | 93.53 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.59 Comm | 0.48764 | 0.48764 | 0.48764 | 0.0 | 1.88 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 1.039 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1810634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810634 -338.67041 -338.67041 -32.47091 139.00346 -77.391026 -159.02517 -338.67041 0 1810700 -338.6706 -338.6706 0.74613367 6.6094154 3.40036 -7.7713744 -338.6706 0 1810800 -338.6706 -338.6706 -0.0080850596 -0.95185275 -0.067642484 0.99524005 -338.6706 0 1810900 -338.6706 -338.6706 0.3143064 0.27863379 0.51227139 0.15201402 -338.6706 0 1811000 -338.6706 -338.6706 -0.057258018 -0.023932998 -0.093972655 -0.053868402 -338.6706 0 1811100 -338.6706 -338.6706 -0.058632144 -0.00054911465 -0.080177849 -0.095169469 -338.6706 0 1811110 -338.6706 -338.6706 0.0018347038 0.019639549 0.0028713044 -0.017006742 -338.6706 0 Loop time of 17.7691 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.67040681 -338.670603797 -338.670603797 Force two-norm initial, final = 0.272993 3.22328e-05 Force max component initial, final = 0.188939 2.33301e-05 Final line search alpha, max atom move = 1 2.33301e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 91.71 Neigh | 0.40935 | 0.40935 | 0.40935 | 0.0 | 2.30 Comm | 0.39236 | 0.39236 | 0.39236 | 0.0 | 2.21 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.6706 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1811110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811110 -338.70816 -338.70816 -47.362896 219.00326 -121.87118 -239.22077 -338.70816 0 1811200 -338.70861 -338.70861 -8.9949332 -7.8822288 -11.770638 -7.3319323 -338.70861 0 1811300 -338.70862 -338.70862 -0.73951376 -0.74954623 -0.86550706 -0.60348798 -338.70862 0 1811400 -338.70862 -338.70862 0.2927834 1.1379216 0.22266076 -0.48223217 -338.70862 0 1811500 -338.70862 -338.70862 -0.37183979 -0.069636323 0.12439523 -1.1702783 -338.70862 0 1811600 -338.70862 -338.70862 -0.070037533 0.033050532 -0.0087839204 -0.23437921 -338.70862 0 1811700 -338.70862 -338.70862 -0.057567478 0.0096712001 -0.0002773599 -0.18209627 -338.70862 0 1811800 -338.70862 -338.70862 -0.071234784 -0.0063951756 -0.016126322 -0.19118286 -338.70862 0 1811900 -338.70862 -338.70862 -0.01025952 0.00066233743 0.006641227 -0.038082125 -338.70862 0 1811933 -338.70862 -338.70862 0.0051135661 -0.0068699844 -0.003043222 0.025253905 -338.70862 0 Loop time of 30.674 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.70816255 -338.708616397 -338.708616397 Force two-norm initial, final = 0.42011 3.32883e-05 Force max component initial, final = 0.284206 3.0005e-05 Final line search alpha, max atom move = 1 3.0005e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.066 | 28.066 | 28.066 | 0.0 | 91.50 Neigh | 0.65223 | 0.65223 | 0.65223 | 0.0 | 2.13 Comm | 0.49409 | 0.49409 | 0.49409 | 0.0 | 1.61 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.07 Other | | 1.438 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811933 -338.75628 -338.75628 -59.908662 288.24404 -164.09324 -303.87679 -338.75628 0 1812000 -338.757 -338.757 7.2505447 7.3576192 2.0060007 12.388014 -338.757 0 1812100 -338.75702 -338.75702 -0.1993235 -1.0848992 -0.21805951 0.70498826 -338.75702 0 1812200 -338.75702 -338.75702 -0.064936209 -0.41363449 0.033339325 0.18548654 -338.75702 0 1812300 -338.75702 -338.75702 0.073996333 0.077030025 0.059430361 0.085528613 -338.75702 0 1812400 -338.75702 -338.75702 0.01955943 0.023511898 0.02098934 0.014177054 -338.75702 0 1812500 -338.75702 -338.75702 0.01348185 0.025178025 0.022389167 -0.0071216417 -338.75702 0 1812600 -338.75702 -338.75702 -0.0019021655 -0.0016334176 -0.0010361223 -0.0030369564 -338.75702 0 1812690 -338.75702 -338.75702 2.0806343e-07 8.5623849e-07 7.3203809e-07 -9.6408628e-07 -338.75702 0 Loop time of 28.4615 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.756280171 -338.757018959 -338.757018959 Force two-norm initial, final = 0.54484 1.15456e-08 Force max component initial, final = 0.360991 2.82847e-09 Final line search alpha, max atom move = 1 2.82847e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.912 | 25.912 | 25.912 | 0.0 | 91.04 Neigh | 0.74923 | 0.74923 | 0.74923 | 0.0 | 2.63 Comm | 0.40705 | 0.40705 | 0.40705 | 0.0 | 1.43 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.01 Other | | 1.391 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1812690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812690 -338.8108 -338.8108 -68.135948 338.66378 -201.77399 -341.29764 -338.8108 0 1812700 -338.81154 -338.81154 48.652415 178.11578 -63.775287 31.616754 -338.81154 0 1812800 -338.81175 -338.81175 -9.247611 -16.991379 1.4790112 -12.230466 -338.81175 0 1812900 -338.81176 -338.81176 -0.50913818 -0.27627408 -0.52526163 -0.72587884 -338.81176 0 1813000 -338.81176 -338.81176 -0.30868221 0.0099221417 -0.79274965 -0.14321913 -338.81176 0 1813100 -338.81176 -338.81176 -0.00010487509 -0.011950296 -0.19779864 0.20943431 -338.81176 0 1813200 -338.81176 -338.81176 -0.00093398204 -0.0013325453 0.022022651 -0.023492052 -338.81176 0 1813300 -338.81176 -338.81176 -0.00050361579 -0.026677573 -0.0011594277 0.026326153 -338.81176 0 1813400 -338.81176 -338.81176 -7.318375e-05 0.003223408 -0.0040172043 0.00057424499 -338.81176 0 1813499 -338.81176 -338.81176 -5.0715583e-07 -4.9907709e-07 -4.9070534e-07 -5.3168505e-07 -338.81176 0 Loop time of 30.0495 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.810796987 -338.811755801 -338.811755801 Force two-norm initial, final = 0.630847 1.14549e-09 Force max component initial, final = 0.405408 6.31628e-10 Final line search alpha, max atom move = 1 6.31628e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.602 | 27.602 | 27.602 | 0.0 | 91.85 Neigh | 0.51954 | 0.51954 | 0.51954 | 0.0 | 1.73 Comm | 0.55974 | 0.55974 | 0.55974 | 0.0 | 1.86 Output | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.07 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.01 Other | | 1.345 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76694 ave 76694 max 76694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76694 Ave neighs/atom = 661.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813499 -338.8665 -338.8665 -67.725778 374.58646 -234.19658 -343.56721 -338.8665 0 1813500 -338.86667 -338.86667 65.494493 83.108926 -2.8341609 116.20871 -338.86667 0 1813600 -338.86751 -338.86751 7.6165324 7.9149973 2.4767592 12.457841 -338.86751 0 1813700 -338.86752 -338.86752 -1.2295797 0.062156548 -0.99533577 -2.7555599 -338.86752 0 1813800 -338.86752 -338.86752 0.44529633 1.152833 0.36401944 -0.18096345 -338.86752 0 1813900 -338.86752 -338.86752 0.38003458 0.54932425 0.34451349 0.24626598 -338.86752 0 1814000 -338.86752 -338.86752 0.032519013 0.072870383 0.098338661 -0.073652006 -338.86752 0 1814064 -338.86752 -338.86752 0.033881024 0.0412526 0.040097403 0.020293069 -338.86752 0 Loop time of 21.9627 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866504522 -338.867523687 -338.867523687 Force two-norm initial, final = 0.675771 7.81486e-05 Force max component initial, final = 0.444904 4.89745e-05 Final line search alpha, max atom move = 1 4.89745e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.446 | 19.446 | 19.446 | 0.0 | 88.54 Neigh | 1.1581 | 1.1581 | 1.1581 | 0.0 | 5.27 Comm | 0.49274 | 0.49274 | 0.49274 | 0.0 | 2.24 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.017754 | 0.017754 | 0.017754 | 0.0 | 0.08 Other | | 0.8478 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 1814064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814064 -338.91706 -338.91706 -60.633391 387.89502 -257.30859 -312.4866 -338.91706 0 1814100 -338.91789 -338.91789 28.072123 40.307644 40.289888 3.6188378 -338.91789 0 1814200 -338.91794 -338.91794 0.44021234 1.2619853 -0.08046478 0.13911645 -338.91794 0 1814300 -338.91794 -338.91794 0.16595946 0.16357722 -0.047617362 0.38191853 -338.91794 0 1814400 -338.91794 -338.91794 0.010139866 0.062873764 -0.25137444 0.21892027 -338.91794 0 1814500 -338.91794 -338.91794 -0.0065738268 0.015422576 -0.013970258 -0.021173798 -338.91794 0 1814600 -338.91794 -338.91794 0.0060101278 0.011230461 0.0038004294 0.0029994926 -338.91794 0 1814700 -338.91794 -338.91794 -3.3539913e-05 0.00055930719 -0.0017645529 0.0011046259 -338.91794 0 1814800 -338.91794 -338.91794 -2.7229762e-05 -2.7146171e-05 -2.7614095e-05 -2.6929021e-05 -338.91794 0 1814871 -338.91794 -338.91794 9.9815044e-09 -4.5147433e-08 7.1562138e-08 3.5298079e-09 -338.91794 0 Loop time of 30.0466 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91705784 -338.917941169 -338.917941169 Force two-norm initial, final = 0.674912 1.29518e-10 Force max component initial, final = 0.460666 8.50024e-11 Final line search alpha, max atom move = 1 8.50024e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.71 | 27.71 | 27.71 | 0.0 | 92.22 Neigh | 0.60211 | 0.60211 | 0.60211 | 0.0 | 2.00 Comm | 0.57175 | 0.57175 | 0.57175 | 0.0 | 1.90 Output | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.06 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.01 Other | | 1.144 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814871 -338.95535 -338.95535 -46.189256 371.35933 -274.57179 -235.35531 -338.95535 0 1814900 -338.95588 -338.95588 10.9694 18.862884 -4.7256371 18.770954 -338.95588 0 1815000 -338.95592 -338.95592 -0.75272858 -0.28950791 -2.2252625 0.25658466 -338.95592 0 1815100 -338.95592 -338.95592 0.37824279 -0.14142486 1.2643824 0.011770787 -338.95592 0 1815200 -338.95592 -338.95592 0.36898071 1.5137545 -0.18380669 -0.22300568 -338.95592 0 1815300 -338.95592 -338.95592 0.080495013 0.062759185 0.075108179 0.10361768 -338.95592 0 1815400 -338.95592 -338.95592 0.016933716 -0.016455472 0.045278088 0.021978532 -338.95592 0 1815500 -338.95592 -338.95592 -0.0065201089 -0.011589211 -0.00064196939 -0.0073291463 -338.95592 0 1815600 -338.95592 -338.95592 4.6462535e-05 -0.00062770639 -0.00032305335 0.0010901473 -338.95592 0 1815700 -338.95592 -338.95592 -3.5059921e-08 -1.8896879e-07 -4.0153474e-07 4.8532377e-07 -338.95592 0 1815800 -338.95592 -338.95592 -8.5391591e-08 -5.3494736e-08 -8.4028133e-08 -1.186519e-07 -338.95592 0 1815831 -338.95592 -338.95592 -2.1116503e-09 -1.7869812e-10 -3.6366798e-09 -2.5195728e-09 -338.95592 0 Loop time of 35.8133 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955345251 -338.9559217 -338.9559217 Force two-norm initial, final = 0.621265 8.09777e-12 Force max component initial, final = 0.440989 4.31954e-12 Final line search alpha, max atom move = 1 4.31954e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.289 | 33.289 | 33.289 | 0.0 | 92.95 Neigh | 0.6423 | 0.6423 | 0.6423 | 0.0 | 1.79 Comm | 0.6172 | 0.6172 | 0.6172 | 0.0 | 1.72 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.00 Modify | 0.0025253 | 0.0025253 | 0.0025253 | 0.0 | 0.01 Other | | 1.261 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815831 -338.97423 -338.97423 -24.208194 327.49972 -281.1582 -118.96611 -338.97423 0 1815900 -338.97446 -338.97446 -0.83003881 0.14980356 -6.0901415 3.4502215 -338.97446 0 1816000 -338.97446 -338.97446 0.37590562 1.5856727 -0.49327449 0.035318619 -338.97446 0 1816100 -338.97446 -338.97446 0.53255191 -0.40632782 1.7446985 0.25928506 -338.97446 0 1816200 -338.97446 -338.97446 0.04641684 0.23995631 -0.37401534 0.27330955 -338.97446 0 1816300 -338.97446 -338.97446 0.07623402 -0.11090534 -0.057183059 0.39679046 -338.97446 0 1816400 -338.97446 -338.97446 -0.0068989783 0.039580421 -0.16717084 0.10689348 -338.97446 0 1816500 -338.97446 -338.97446 -0.054350112 -0.12944439 -0.057826493 0.02422055 -338.97446 0 1816600 -338.97446 -338.97446 0.002083491 -0.0030825862 0.0044147793 0.00491828 -338.97446 0 1816700 -338.97446 -338.97446 1.1511298e-06 -1.8794868e-06 -1.7069724e-06 7.0398487e-06 -338.97446 0 1816791 -338.97446 -338.97446 2.5898969e-08 -2.3663647e-07 2.3003899e-07 8.4294382e-08 -338.97446 0 Loop time of 35.5253 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.97422839 -338.974463839 -338.974463839 Force two-norm initial, final = 0.533433 4.1243e-10 Force max component initial, final = 0.388874 2.8088e-10 Final line search alpha, max atom move = 1 2.8088e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.827 | 32.827 | 32.827 | 0.0 | 92.41 Neigh | 0.33895 | 0.33895 | 0.33895 | 0.0 | 0.95 Comm | 0.78074 | 0.78074 | 0.78074 | 0.0 | 2.20 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.06 Other | | 1.555 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1816791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816791 -338.96763 -338.96763 9.8701116 261.95836 -272.58085 40.232828 -338.96763 0 1816800 -338.96774 -338.96774 -2.1322117 18.46965 -27.52095 2.6546655 -338.96774 0 1816900 -338.96775 -338.96775 0.62429145 0.84295997 0.022909216 1.0070052 -338.96775 0 1817000 -338.96775 -338.96775 0.21051358 -0.20909344 0.28763503 0.55299915 -338.96775 0 1817100 -338.96775 -338.96775 0.18998095 0.36933368 0.18727373 0.01333545 -338.96775 0 1817200 -338.96775 -338.96775 0.0014021368 0.021241617 0.014458016 -0.031493223 -338.96775 0 1817219 -338.96775 -338.96775 0.0010641695 0.016506573 0.011359121 -0.024673185 -338.96775 0 Loop time of 15.765 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 = -338.967633605 -338.967749793 -338.967749793 Force two-norm initial, final = 0.451977 5.67313e-05 Force max component initial, final = 0.323653 2.92952e-05 Final line search alpha, max atom move = 1 2.92952e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.837 | 14.837 | 14.837 | 0.0 | 94.11 Neigh | 0.060757 | 0.060757 | 0.060757 | 0.0 | 0.39 Comm | 0.27107 | 0.27107 | 0.27107 | 0.0 | 1.72 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.595 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1817219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817219 -338.93183 -338.93183 44.559542 169.18724 -256.32501 220.8164 -338.93183 0 1817300 -338.93227 -338.93227 -2.0217559 -3.4271883 -1.3760906 -1.2619889 -338.93227 0 1817400 -338.93227 -338.93227 0.9551943 0.74846029 2.0884467 0.028675886 -338.93227 0 1817500 -338.93227 -338.93227 0.053480968 0.16407919 -0.45094065 0.44730436 -338.93227 0 1817600 -338.93227 -338.93227 0.16717654 0.49589542 0.022587084 -0.016952873 -338.93227 0 1817700 -338.93227 -338.93227 0.1032464 0.51843428 0.015828026 -0.2245231 -338.93227 0 1817800 -338.93227 -338.93227 0.0020270782 -0.0021124182 0.0074702461 0.0007234066 -338.93227 0 1817900 -338.93227 -338.93227 0.0089372331 0.0023732927 0.007390448 0.017047959 -338.93227 0 1818000 -338.93227 -338.93227 -1.4387928e-08 -1.4333146e-07 1.5309404e-08 8.4858276e-08 -338.93227 0 1818100 -338.93227 -338.93227 -7.7679115e-10 -1.4025537e-08 3.9513756e-08 -2.7818592e-08 -338.93227 0 1818126 -338.93227 -338.93227 1.8684745e-09 2.1450455e-08 4.7843921e-09 -2.0629423e-08 -338.93227 0 Loop time of 33.7521 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931827721 -338.932274202 -338.932274202 Force two-norm initial, final = 0.456399 3.5902e-11 Force max component initial, final = 0.30435 2.5467e-11 Final line search alpha, max atom move = 1 2.5467e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.188 | 31.188 | 31.188 | 0.0 | 92.40 Neigh | 0.40399 | 0.40399 | 0.40399 | 0.0 | 1.20 Comm | 0.54386 | 0.54386 | 0.54386 | 0.0 | 1.61 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.002362 | 0.002362 | 0.002362 | 0.0 | 0.01 Other | | 1.613 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818126 -338.86648 -338.86648 80.772255 62.370135 -228.45328 408.39991 -338.86648 0 1818200 -338.86777 -338.86777 0.33073301 -12.478291 25.514111 -12.043621 -338.86777 0 1818300 -338.86779 -338.86779 -0.72011495 -1.4501124 0.38225957 -1.092492 -338.86779 0 1818400 -338.86779 -338.86779 -0.28987435 -0.029709004 -0.39227539 -0.44763867 -338.86779 0 1818500 -338.86779 -338.86779 -0.27271227 -0.17063375 -0.12690392 -0.52059914 -338.86779 0 1818600 -338.86779 -338.86779 0.036147322 0.07570094 -0.043642178 0.076383205 -338.86779 0 1818700 -338.86779 -338.86779 -0.0053116431 -0.010643276 -0.00096111528 -0.0043305382 -338.86779 0 1818800 -338.86779 -338.86779 -0.0035939768 0.00050155863 -0.007708004 -0.0035754849 -338.86779 0 1818900 -338.86779 -338.86779 -0.00011688655 -0.00013960306 -6.3715266e-05 -0.00014734133 -338.86779 0 1818923 -338.86779 -338.86779 1.1108301e-05 1.1574099e-05 1.0166303e-05 1.1584502e-05 -338.86779 0 Loop time of 29.8147 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866481896 -338.867785974 -338.867785974 Force two-norm initial, final = 0.579488 2.30551e-08 Force max component initial, final = 0.484948 1.37538e-08 Final line search alpha, max atom move = 1 1.37538e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.564 | 27.564 | 27.564 | 0.0 | 92.45 Neigh | 0.49248 | 0.49248 | 0.49248 | 0.0 | 1.65 Comm | 0.49245 | 0.49245 | 0.49245 | 0.0 | 1.65 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.08 Other | | 1.243 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818923 -338.77472 -338.77472 114.38388 -45.520646 -195.63359 584.30586 -338.77472 0 1819000 -338.77722 -338.77722 12.210404 16.475639 -3.6804115 23.835983 -338.77722 0 1819100 -338.77725 -338.77725 -1.2578342 -4.2285478 0.58005406 -0.12500896 -338.77725 0 1819200 -338.77726 -338.77726 -0.55798924 -1.9889903 3.1112638 -2.7962412 -338.77726 0 1819300 -338.77726 -338.77726 -0.35572122 -1.0153322 -1.1655367 1.1137052 -338.77726 0 1819400 -338.77726 -338.77726 -0.10256721 -0.14852089 -0.012330719 -0.14685001 -338.77726 0 1819500 -338.77726 -338.77726 0.017867985 0.076424739 0.0017545844 -0.024575367 -338.77726 0 1819600 -338.77726 -338.77726 0.0088624911 0.0003577041 0.012881773 0.013347997 -338.77726 0 Loop time of 25.872 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.774723508 -338.777261465 -338.777261465 Force two-norm initial, final = 0.762632 2.539e-05 Force max component initial, final = 0.693902 1.58485e-05 Final line search alpha, max atom move = 1 1.58485e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.355 | 23.355 | 23.355 | 0.0 | 90.27 Neigh | 0.9682 | 0.9682 | 0.9682 | 0.0 | 3.74 Comm | 0.55431 | 0.55431 | 0.55431 | 0.0 | 2.14 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.9924 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1819600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819600 -338.6625 -338.6625 143.30841 -142.8483 -158.9785 731.75203 -338.6625 0 1819700 -338.66631 -338.66631 -8.991499 -3.0514654 12.11922 -36.042252 -338.66631 0 1819800 -338.66633 -338.66633 -1.1873306 0.75678061 -2.4229981 -1.8957744 -338.66633 0 1819900 -338.66633 -338.66633 0.36840226 -0.61879017 0.93459944 0.78939752 -338.66633 0 1820000 -338.66633 -338.66633 0.24226796 0.12306427 0.28394102 0.31979858 -338.66633 0 1820100 -338.66633 -338.66633 -0.014108771 -0.096727838 0.079208685 -0.024807159 -338.66633 0 1820200 -338.66633 -338.66633 0.0074664932 0.00073636028 0.11908493 -0.097421814 -338.66633 0 1820300 -338.66633 -338.66633 0.0020622411 -0.019133789 0.02388452 0.0014359928 -338.66633 0 1820400 -338.66633 -338.66633 0.0014665745 -0.0017165437 -0.0004891967 0.0066054638 -338.66633 0 1820500 -338.66633 -338.66633 -1.3247196e-06 -1.8810535e-05 -1.5086615e-05 2.9922991e-05 -338.66633 0 1820600 -338.66633 -338.66633 -2.0035351e-05 -2.1364569e-05 -2.4774505e-05 -1.3966977e-05 -338.66633 0 1820700 -338.66633 -338.66633 -1.1517837e-06 1.4201664e-06 3.1577622e-07 -5.1912936e-06 -338.66633 0 1820773 -338.66633 -338.66633 -1.6968789e-08 2.2697419e-08 1.3007541e-08 -8.6611327e-08 -338.66633 0 Loop time of 43.9385 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.662502732 -338.666333197 -338.666333197 Force two-norm initial, final = 0.941339 1.09563e-10 Force max component initial, final = 0.869145 1.0285e-10 Final line search alpha, max atom move = 1 1.0285e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 91.19 Neigh | 0.89957 | 0.89957 | 0.89957 | 0.0 | 2.05 Comm | 0.91688 | 0.91688 | 0.91688 | 0.0 | 2.09 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.02345 | 0.02345 | 0.02345 | 0.0 | 0.05 Other | | 2.03 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1820773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820773 -338.53726 -338.53726 162.19067 -221.09138 -126.44519 834.10858 -338.53726 0 1820800 -338.54169 -338.54169 8.7724932 4.1583759 17.259017 4.9000864 -338.54169 0 1820900 -338.54206 -338.54206 3.8367239 1.1357961 3.3795576 6.9948179 -338.54206 0 1821000 -338.54208 -338.54208 -0.84800302 -0.98920092 2.3220242 -3.8768324 -338.54208 0 1821100 -338.54208 -338.54208 -0.49162746 -1.7687503 1.2412912 -0.94742336 -338.54208 0 1821200 -338.54208 -338.54208 0.20309153 0.49921803 0.34342567 -0.23336911 -338.54208 0 1821300 -338.54208 -338.54208 -0.074604957 -0.039739019 -0.13342169 -0.050654158 -338.54208 0 1821400 -338.54208 -338.54208 -0.0026696743 -0.0028221283 -0.0030245919 -0.0021623026 -338.54208 0 1821479 -338.54208 -338.54208 -5.7693519e-05 -0.00016136579 -0.00010448101 9.2766242e-05 -338.54208 0 Loop time of 26.9932 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.537263011 -338.542079134 -338.542079134 Force two-norm initial, final = 1.07617 1.12334e-06 Force max component initial, final = 0.990927 2.3929e-07 Final line search alpha, max atom move = 1 2.3929e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.278 | 24.278 | 24.278 | 0.0 | 89.94 Neigh | 0.97587 | 0.97587 | 0.97587 | 0.0 | 3.62 Comm | 0.52594 | 0.52594 | 0.52594 | 0.0 | 1.95 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.01 Other | | 1.211 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 1821479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821479 -338.40658 -338.40658 170.89187 -278.76247 -97.597666 889.03574 -338.40658 0 1821500 -338.41132 -338.41132 -51.840368 -125.9893 -27.008977 -2.5228293 -338.41132 0 1821600 -338.41186 -338.41186 0.75691607 -1.8392158 -4.1690142 8.2789782 -338.41186 0 1821700 -338.41187 -338.41187 -1.4334005 1.4041308 -3.3110655 -2.3932669 -338.41187 0 1821800 -338.41187 -338.41187 -0.062057137 0.02276311 -0.22736466 0.01843014 -338.41187 0 1821900 -338.41187 -338.41187 0.036953337 0.023694028 0.1564062 -0.069240212 -338.41187 0 1822000 -338.41187 -338.41187 0.0033602922 0.032395267 -0.036068083 0.013753693 -338.41187 0 1822079 -338.41187 -338.41187 -0.0028581786 -0.019837118 -0.0024093037 0.013671886 -338.41187 0 Loop time of 22.8315 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.406577226 -338.411867002 -338.411867002 Force two-norm initial, final = 1.15478 2.97043e-05 Force max component initial, final = 1.05644 2.35848e-05 Final line search alpha, max atom move = 1 2.35848e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.504 | 20.504 | 20.504 | 0.0 | 89.81 Neigh | 0.84626 | 0.84626 | 0.84626 | 0.0 | 3.71 Comm | 0.54022 | 0.54022 | 0.54022 | 0.0 | 2.37 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.10 Other | | 0.9184 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822079 -338.27731 -338.27731 171.15484 -311.49604 -72.254379 897.21493 -338.27731 0 1822100 -338.28201 -338.28201 -13.421153 -16.851487 -12.776215 -10.635756 -338.28201 0 1822200 -338.28251 -338.28251 -13.685569 -9.0583883 -14.443135 -17.555184 -338.28251 0 1822300 -338.28253 -338.28253 1.1306431 1.23575 3.5265658 -1.3703864 -338.28253 0 1822400 -338.28253 -338.28253 -1.3901955 -3.7331605 -1.0548562 0.61743008 -338.28253 0 1822500 -338.28253 -338.28253 -0.23321998 -0.62225035 -0.090083004 0.012673401 -338.28253 0 1822600 -338.28253 -338.28253 -0.98011986 -1.0878635 -0.83688118 -1.0156149 -338.28253 0 1822700 -338.28253 -338.28253 0.046732515 0.025413547 -0.064881062 0.17966506 -338.28253 0 1822800 -338.28254 -338.28254 -0.065509861 -0.051288531 0.20028645 -0.3455275 -338.28254 0 1822900 -338.28254 -338.28254 0.079430591 0.027399318 0.16411934 0.046773119 -338.28254 0 1823000 -338.28254 -338.28254 0.015824907 0.00079261702 0.019088302 0.027593801 -338.28254 0 1823100 -338.28254 -338.28254 -0.0036472681 -0.0064811481 -0.011215187 0.0067545306 -338.28254 0 1823200 -338.28254 -338.28254 -2.5385146e-05 -0.00036107272 0.00019138335 9.3533937e-05 -338.28254 0 1823300 -338.28254 -338.28254 3.7258228e-08 1.188767e-07 -6.705792e-08 5.9955904e-08 -338.28254 0 1823365 -338.28254 -338.28254 8.7278535e-09 -4.810352e-10 -7.0184609e-09 3.3683056e-08 -338.28254 0 Loop time of 48.6887 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.277308405 -338.282535015 -338.282535015 Force two-norm initial, final = 1.17293 4.49021e-11 Force max component initial, final = 1.06644 4.00277e-11 Final line search alpha, max atom move = 1 4.00277e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.012 | 44.012 | 44.012 | 0.0 | 90.39 Neigh | 1.3374 | 1.3374 | 1.3374 | 0.0 | 2.75 Comm | 1.1544 | 1.1544 | 1.1544 | 0.0 | 2.37 Output | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.00 Modify | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.05 Other | | 2.16 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823365 -338.15521 -338.15521 164.84123 -318.69872 -50.687454 863.90988 -338.15521 0 1823400 -338.1596 -338.1596 7.9441014 34.326492 -6.0968513 -4.397337 -338.1596 0 1823500 -338.15991 -338.15991 3.9977139 3.5832864 4.8816186 3.5282367 -338.15991 0 1823600 -338.15992 -338.15992 -1.3251168 0.41185667 0.85405842 -5.2412655 -338.15992 0 1823700 -338.15992 -338.15992 0.56965489 0.90630343 -0.15718835 0.95984959 -338.15992 0 1823800 -338.15992 -338.15992 -0.37523263 -0.0049344311 -0.76724697 -0.35351648 -338.15992 0 1823900 -338.15992 -338.15992 0.17662665 0.30077026 0.10932256 0.11978712 -338.15992 0 1824000 -338.15992 -338.15992 0.069041306 0.036372508 0.093334848 0.077416562 -338.15992 0 1824100 -338.15992 -338.15992 0.003202989 0.034349623 -0.024460577 -0.00028007891 -338.15992 0 1824200 -338.15992 -338.15992 4.2557344e-05 0.00027522991 0.00030322443 -0.00045078231 -338.15992 0 1824300 -338.15992 -338.15992 4.111413e-07 5.021459e-07 7.6248806e-07 -3.1210063e-08 -338.15992 0 1824400 -338.15992 -338.15992 7.344449e-07 8.620814e-07 7.8990213e-07 5.5135116e-07 -338.15992 0 1824468 -338.15992 -338.15992 8.199871e-09 2.3815363e-08 7.1202797e-09 -6.3360299e-09 -338.15992 0 Loop time of 41.4872 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.155212008 -338.159917819 -338.159917819 Force two-norm initial, final = 1.1346 4.51223e-11 Force max component initial, final = 1.02713 2.83298e-11 Final line search alpha, max atom move = 1 2.83298e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.054 | 38.054 | 38.054 | 0.0 | 91.72 Neigh | 1.0671 | 1.0671 | 1.0671 | 0.0 | 2.57 Comm | 0.6842 | 0.6842 | 0.6842 | 0.0 | 1.65 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0029578 | 0.0029578 | 0.0029578 | 0.0 | 0.01 Other | | 1.678 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1824468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824468 -338.04479 -338.04479 148.00007 -308.07172 -36.820252 788.89219 -338.04479 0 1824500 -338.04837 -338.04837 -13.192072 -54.605743 -11.09339 26.122918 -338.04837 0 1824600 -338.04865 -338.04865 0.61793767 -1.6494081 -0.68016225 4.1833834 -338.04865 0 1824700 -338.04866 -338.04866 0.88716982 1.9118407 -0.43552129 1.1851901 -338.04866 0 1824800 -338.04866 -338.04866 0.64111935 0.93168443 0.8037905 0.18788311 -338.04866 0 1824900 -338.04866 -338.04866 0.0088259579 0.18414832 -0.0075454677 -0.15012498 -338.04866 0 1824925 -338.04866 -338.04866 0.020621288 0.019850622 0.028016947 0.013996295 -338.04866 0 Loop time of 17.8026 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 = -338.044790933 -338.048656289 -338.048656289 Force two-norm initial, final = 1.04241 6.02852e-05 Force max component initial, final = 0.938197 3.33253e-05 Final line search alpha, max atom move = 1 3.33253e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.557 | 15.557 | 15.557 | 0.0 | 87.39 Neigh | 0.94862 | 0.94862 | 0.94862 | 0.0 | 5.33 Comm | 0.35994 | 0.35994 | 0.35994 | 0.0 | 2.02 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.12 Other | | 0.9152 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824925 -337.94939 -337.94939 130.04977 -276.30199 -24.056976 690.50828 -337.94939 0 1825000 -337.95225 -337.95225 -27.938443 -17.114422 -11.135214 -55.565694 -337.95225 0 1825100 -337.95229 -337.95229 1.666455 1.2296251 1.630913 2.138827 -337.95229 0 1825200 -337.95229 -337.95229 1.102095 0.42115996 2.352036 0.53308897 -337.95229 0 1825300 -337.9523 -337.9523 -0.29782585 -0.51095353 -0.48510596 0.10258195 -337.9523 0 1825400 -337.9523 -337.9523 0.016991917 -0.085701793 0.07284691 0.063830635 -337.9523 0 1825500 -337.9523 -337.9523 0.072701191 0.029669911 0.1183768 0.070056863 -337.9523 0 1825600 -337.9523 -337.9523 0.003196288 0.035248605 -0.011138596 -0.014521145 -337.9523 0 1825700 -337.9523 -337.9523 -0.002388654 -0.0027807491 -0.027686555 0.023301342 -337.9523 0 1825800 -337.9523 -337.9523 0.00067157597 0.0061262682 8.2980928e-05 -0.0041945212 -337.9523 0 1825814 -337.9523 -337.9523 0.00047054753 0.00060833907 -0.0024006052 0.0032039087 -337.9523 0 Loop time of 33.4649 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.949390088 -337.952295271 -337.952295271 Force two-norm initial, final = 0.914503 7.59867e-06 Force max component initial, final = 0.821399 3.81076e-06 Final line search alpha, max atom move = 1 3.81076e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.45 | 30.45 | 30.45 | 0.0 | 90.99 Neigh | 0.89563 | 0.89563 | 0.89563 | 0.0 | 2.68 Comm | 0.58964 | 0.58964 | 0.58964 | 0.0 | 1.76 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.022639 | 0.022639 | 0.022639 | 0.0 | 0.07 Other | | 1.506 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1825814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825814 -337.87143 -337.87143 105.3256 -233.57086 -16.20316 565.75081 -337.87143 0 1825900 -337.87336 -337.87336 13.157794 19.491099 17.840356 2.1419281 -337.87336 0 1826000 -337.87337 -337.87337 0.82546978 1.5784381 1.5580697 -0.66009846 -337.87337 0 1826100 -337.87337 -337.87337 0.70678318 0.68978488 0.82359207 0.60697258 -337.87337 0 1826200 -337.87337 -337.87337 -0.027858677 -0.1132249 -0.047693595 0.07734246 -337.87337 0 1826300 -337.87337 -337.87337 0.0023221089 0.068292426 -0.062004572 0.00067847348 -337.87337 0 1826400 -337.87337 -337.87337 0.06024266 0.10112961 0.060395875 0.019202496 -337.87337 0 1826500 -337.87337 -337.87337 -0.0099431543 -0.024021422 -0.016783626 0.010975585 -337.87337 0 1826600 -337.87337 -337.87337 0.001320469 0.00016172709 0.0013231716 0.0024765084 -337.87337 0 1826607 -337.87337 -337.87337 -7.6131307e-05 -0.00010068882 -0.00034346273 0.00021575764 -337.87337 0 Loop time of 29.6287 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.871429967 -337.873371963 -337.873371963 Force two-norm initial, final = 0.752331 9.91044e-07 Force max component initial, final = 0.673144 4.08711e-07 Final line search alpha, max atom move = 1 4.08711e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.988 | 26.988 | 26.988 | 0.0 | 91.09 Neigh | 0.71428 | 0.71428 | 0.71428 | 0.0 | 2.41 Comm | 0.5273 | 0.5273 | 0.5273 | 0.0 | 1.78 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.08 Other | | 1.376 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 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 : 1826607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826607 -337.8126 -337.8126 78.797661 -181.06759 -10.594944 428.05551 -337.8126 0 1826700 -337.8137 -337.8137 5.1170625 3.9781148 1.6969389 9.6761339 -337.8137 0 1826800 -337.81371 -337.81371 -0.4049492 0.89089001 -2.993792 0.88805436 -337.81371 0 1826900 -337.81371 -337.81371 -0.18884569 1.1273266 -0.78599638 -0.90786729 -337.81371 0 1827000 -337.81371 -337.81371 0.078699567 -0.0081687923 0.29616448 -0.051896986 -337.81371 0 1827100 -337.81371 -337.81371 -0.015301305 0.053990061 -0.017341188 -0.082552787 -337.81371 0 1827200 -337.81371 -337.81371 -0.00076066725 -0.0056039783 0.001611534 0.0017104426 -337.81371 0 1827300 -337.81371 -337.81371 -0.0021767365 -0.0016140049 -0.0054230877 0.00050688313 -337.81371 0 1827400 -337.81371 -337.81371 3.7251266e-08 -1.141619e-06 -1.2419332e-06 2.495306e-06 -337.81371 0 1827417 -337.81371 -337.81371 -4.198101e-07 -2.2723326e-07 -1.1638114e-07 -9.1581592e-07 -337.81371 0 Loop time of 30.2768 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.812603297 -337.813714181 -337.813714181 Force two-norm initial, final = 0.571122 1.46789e-09 Force max component initial, final = 0.509405 1.08979e-09 Final line search alpha, max atom move = 1 1.08979e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.739 | 27.739 | 27.739 | 0.0 | 91.62 Neigh | 0.69314 | 0.69314 | 0.69314 | 0.0 | 2.29 Comm | 0.61116 | 0.61116 | 0.61116 | 0.0 | 2.02 Output | 0.037079 | 0.037079 | 0.037079 | 0.0 | 0.12 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.194 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 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 : 1827417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827417 -337.77406 -337.77406 52.213767 -119.26318 -5.2631828 281.16766 -337.77406 0 1827500 -337.77454 -337.77454 3.3530265 -5.2826291 14.649098 0.69261035 -337.77454 0 1827600 -337.77454 -337.77454 0.5353586 0.8674163 0.09375697 0.64490253 -337.77454 0 1827700 -337.77454 -337.77454 -0.50487481 0.15857457 -1.2528029 -0.4203961 -337.77454 0 1827800 -337.77454 -337.77454 0.060234296 0.044521296 0.037767528 0.098414065 -337.77454 0 1827900 -337.77454 -337.77454 0.015006784 0.027734015 0.036537908 -0.019251572 -337.77454 0 1827946 -337.77454 -337.77454 0.040685155 0.042229041 0.075445202 0.0043812234 -337.77454 0 Loop time of 19.682 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.774055384 -337.7745397 -337.7745397 Force two-norm initial, final = 0.375358 0.00010926 Force max component initial, final = 0.33465 8.98016e-05 Final line search alpha, max atom move = 1 8.98016e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 91.68 Neigh | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.59 Comm | 0.38821 | 0.38821 | 0.38821 | 0.0 | 1.97 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.01 Other | | 0.9332 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827946 -337.75646 -337.75646 22.917095 -56.255219 -2.3860506 127.39255 -337.75646 0 1828000 -337.75656 -337.75656 -4.8285708 -4.0530092 -2.4617489 -7.9709542 -337.75656 0 1828100 -337.75656 -337.75656 0.29150709 -0.67696554 0.68178451 0.86970229 -337.75656 0 1828200 -337.75656 -337.75656 1.7328495 1.3133092 1.8820729 2.0031666 -337.75656 0 1828300 -337.75656 -337.75656 0.66322736 0.55775498 0.51940481 0.91252228 -337.75656 0 1828400 -337.75656 -337.75656 0.039340121 0.033783375 0.22141206 -0.13717507 -337.75656 0 1828500 -337.75656 -337.75656 0.059819355 -0.011801749 0.068739193 0.12252062 -337.75656 0 1828600 -337.75656 -337.75656 0.05387395 0.035782144 0.040771462 0.085068243 -337.75656 0 1828700 -337.75656 -337.75656 -0.0044829505 0.00066602579 -0.0027660272 -0.01134885 -337.75656 0 1828800 -337.75656 -337.75656 0.0045373604 0.023414982 -0.0058108363 -0.0039920651 -337.75656 0 1828900 -337.75656 -337.75656 0.008088332 0.0073804004 0.0083899639 0.0084946317 -337.75656 0 1829000 -337.75656 -337.75656 0.0045874675 0.0056965987 0.0071510434 0.00091476032 -337.75656 0 1829100 -337.75656 -337.75656 -2.9113236e-07 1.9527604e-06 6.6858112e-06 -9.5119686e-06 -337.75656 0 1829200 -337.75656 -337.75656 1.0631408e-08 1.7098075e-09 2.0246467e-08 9.9379513e-09 -337.75656 0 1829238 -337.75656 -337.75656 3.3666024e-09 1.1576151e-09 7.7428333e-10 8.1679087e-09 -337.75656 0 Loop time of 47.2929 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.756455078 -337.756564592 -337.756564592 Force two-norm initial, final = 0.171627 1.0793e-11 Force max component initial, final = 0.151639 9.72229e-12 Final line search alpha, max atom move = 1 9.72229e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.928 | 43.928 | 43.928 | 0.0 | 92.89 Neigh | 0.2619 | 0.2619 | 0.2619 | 0.0 | 0.55 Comm | 0.83343 | 0.83343 | 0.83343 | 0.0 | 1.76 Output | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.00 Modify | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.05 Other | | 2.245 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 1829238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829238 -337.76009 -337.76009 -5.6363134 8.9382248 0.26044527 -26.10761 -337.76009 0 1829300 -337.7601 -337.7601 1.7010612 4.4179236 2.3731379 -1.687878 -337.7601 0 1829400 -337.7601 -337.7601 1.4647623 1.7286504 1.8841329 0.7815037 -337.7601 0 1829500 -337.7601 -337.7601 -0.26681783 -1.3461517 -0.60675706 1.1524553 -337.7601 0 1829600 -337.7601 -337.7601 -0.037545923 0.70810816 -0.47889912 -0.34184681 -337.7601 0 1829700 -337.7601 -337.7601 0.072306853 0.022327112 -0.32735491 0.52194836 -337.7601 0 1829800 -337.7601 -337.7601 0.00045229242 -0.0010145731 -0.038091695 0.040463146 -337.7601 0 1829900 -337.7601 -337.7601 0.018606278 0.022293692 0.019495322 0.014029821 -337.7601 0 1830000 -337.7601 -337.7601 0.0083216847 -0.0057795741 0.014490351 0.016254277 -337.7601 0 1830100 -337.7601 -337.7601 0.00049864129 -0.0048328362 -0.00016112729 0.0064898873 -337.7601 0 1830200 -337.7601 -337.7601 -0.0010239786 0.0019133398 -0.00045696671 -0.0045283089 -337.7601 0 1830287 -337.7601 -337.7601 0.0002803163 0.00035234364 0.00035709486 0.00013151038 -337.7601 0 Loop time of 38.3531 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.760087943 -337.760102878 -337.760102878 Force two-norm initial, final = 0.0366763 7.23575e-07 Force max component initial, final = 0.0310779 4.25075e-07 Final line search alpha, max atom move = 1 4.25075e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.975 | 35.975 | 35.975 | 0.0 | 93.80 Neigh | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.31 Comm | 0.69022 | 0.69022 | 0.69022 | 0.0 | 1.80 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.059827 | 0.059827 | 0.059827 | 0.0 | 0.16 Other | | 1.507 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76390 ave 76390 max 76390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76390 Ave neighs/atom = 658.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830287 -337.78491 -337.78491 -33.996101 72.46205 2.8887265 -177.33908 -337.78491 0 1830300 -337.78507 -337.78507 -11.477909 9.7327075 -25.139862 -19.026572 -337.78507 0 1830400 -337.78511 -337.78511 -0.2531388 0.081050951 -0.70992756 -0.1305398 -337.78511 0 1830500 -337.78511 -337.78511 -0.32284119 -0.9801646 0.17386743 -0.16222639 -337.78511 0 1830600 -337.78511 -337.78511 -0.14342808 -0.18509189 -0.032657864 -0.21253449 -337.78511 0 1830700 -337.78511 -337.78511 -0.00030838459 0.039976916 -0.0067071258 -0.034194944 -337.78511 0 1830800 -337.78511 -337.78511 -0.015868432 -0.027696969 0.011542413 -0.03145074 -337.78511 0 1830900 -337.78511 -337.78511 0.0023656578 -0.00033902435 -0.00028233176 0.0077183296 -337.78511 0 1831000 -337.78511 -337.78511 0.00030289611 0.0005426422 0.00035263284 1.3413277e-05 -337.78511 0 1831100 -337.78511 -337.78511 -0.00017540704 -0.0001856248 -0.00032000589 -2.0590416e-05 -337.78511 0 1831200 -337.78511 -337.78511 9.3675027e-09 1.1183438e-08 1.0839584e-08 6.0794858e-09 -337.78511 0 1831300 -337.78511 -337.78511 4.690847e-09 4.6681645e-09 1.0537991e-08 -1.1336148e-09 -337.78511 0 1831364 -337.78511 -337.78511 -2.8610402e-09 -6.0437089e-10 -2.8371086e-09 -5.1416412e-09 -337.78511 0 Loop time of 39.6919 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.784908547 -337.785110262 -337.785110262 Force two-norm initial, final = 0.235691 7.30389e-12 Force max component initial, final = 0.211098 6.1206e-12 Final line search alpha, max atom move = 1 6.1206e-12 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.717 | 36.717 | 36.717 | 0.0 | 92.51 Neigh | 0.32955 | 0.32955 | 0.32955 | 0.0 | 0.83 Comm | 0.78751 | 0.78751 | 0.78751 | 0.0 | 1.98 Output | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.00 Modify | 0.023239 | 0.023239 | 0.023239 | 0.0 | 0.06 Other | | 1.834 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76374 ave 76374 max 76374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76374 Ave neighs/atom = 658.397 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 : 1831364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831364 -337.83049 -337.83049 -59.666561 136.04389 7.5102173 -322.55379 -337.83049 0 1831400 -337.83109 -337.83109 -5.2239559 7.2154965 -3.534984 -19.35238 -337.83109 0 1831500 -337.83114 -337.83114 -0.31082552 0.18039422 -0.20799042 -0.90488037 -337.83114 0 1831600 -337.83114 -337.83114 0.014910614 0.080602904 0.047521639 -0.0833927 -337.83114 0 1831700 -337.83114 -337.83114 -0.055332386 -0.051133257 -0.1595788 0.044714897 -337.83114 0 1831800 -337.83114 -337.83114 0.006103045 0.027518802 0.020727737 -0.029937404 -337.83114 0 1831900 -337.83114 -337.83114 0.022663876 -0.00076274679 0.022055586 0.04669879 -337.83114 0 1831906 -337.83114 -337.83114 0.017166888 0.0070723235 0.031434617 0.012993723 -337.83114 0 Loop time of 20.3181 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.830491554 -337.831143354 -337.831143354 Force two-norm initial, final = 0.430151 4.57591e-05 Force max component initial, final = 0.383933 3.74136e-05 Final line search alpha, max atom move = 1 3.74136e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 90.08 Neigh | 0.53593 | 0.53593 | 0.53593 | 0.0 | 2.64 Comm | 0.45303 | 0.45303 | 0.45303 | 0.0 | 2.23 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.01 Other | | 1.024 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831906 -337.896 -337.896 -84.489154 192.41179 12.362433 -458.24169 -337.896 0 1832000 -337.8973 -337.8973 -0.29295747 -1.970203 6.7564385 -5.6651079 -337.8973 0 1832100 -337.89733 -337.89733 -0.36682775 -3.4272492 0.35269279 1.9740731 -337.89733 0 1832200 -337.89733 -337.89733 -0.098826788 0.49788759 -0.48740059 -0.30696736 -337.89733 0 1832300 -337.89733 -337.89733 0.54862173 0.76330117 1.1810345 -0.29847044 -337.89733 0 1832400 -337.89733 -337.89733 -0.18837683 0.010653316 0.298419 -0.8742028 -337.89733 0 1832500 -337.89733 -337.89733 -0.075908096 -0.066920127 -0.057742913 -0.10306125 -337.89733 0 1832600 -337.89733 -337.89733 -0.025003755 -0.052685322 -0.0080935559 -0.014232387 -337.89733 0 1832700 -337.89733 -337.89733 0.010312717 -0.013611497 0.011138299 0.033411348 -337.89733 0 1832800 -337.89733 -337.89733 -0.0051637783 -0.0064262159 -0.0029378949 -0.006127224 -337.89733 0 1832900 -337.89733 -337.89733 0.00077681625 0.003083244 0.00070810093 -0.0014608961 -337.89733 0 1833000 -337.89733 -337.89733 0.00053800759 0.00053541481 0.0005563569 0.00052225107 -337.89733 0 1833100 -337.89733 -337.89733 -9.7669154e-10 -1.6601015e-08 -4.6686808e-09 1.8339621e-08 -337.89733 0 1833110 -337.89733 -337.89733 1.6292399e-08 2.1336124e-08 1.4480485e-08 1.306059e-08 -337.89733 0 Loop time of 45.0485 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.896000696 -337.897328857 -337.897328857 Force two-norm initial, final = 0.610693 4.66343e-11 Force max component initial, final = 0.545381 2.53861e-11 Final line search alpha, max atom move = 1 2.53861e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.673 | 40.673 | 40.673 | 0.0 | 90.29 Neigh | 1.2169 | 1.2169 | 1.2169 | 0.0 | 2.70 Comm | 0.88476 | 0.88476 | 0.88476 | 0.0 | 1.96 Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.00 Modify | 0.044096 | 0.044096 | 0.044096 | 0.0 | 0.10 Other | | 2.229 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 107 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 : 1833110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833110 -337.9801 -337.9801 -107.62502 239.07472 18.476306 -580.4261 -337.9801 0 1833200 -337.98222 -337.98222 -4.1263927 -4.9280431 4.580218 -12.031353 -337.98222 0 1833300 -337.98227 -337.98227 1.0344704 0.34438799 1.1856278 1.5733953 -337.98227 0 1833400 -337.98227 -337.98227 -2.2484316 -1.9366306 -2.2839979 -2.5246663 -337.98227 0 1833500 -337.98227 -337.98227 0.16799726 0.017874945 0.47674367 0.0093731618 -337.98227 0 1833600 -337.98227 -337.98227 0.11719342 0.11044849 0.1074678 0.13366396 -337.98227 0 1833700 -337.98227 -337.98227 -0.0077229982 -0.0056995204 0.0028930035 -0.020362478 -337.98227 0 1833800 -337.98227 -337.98227 0.016680201 0.025135008 0.01429142 0.010614176 -337.98227 0 1833900 -337.98227 -337.98227 -0.00014189722 0.0013693932 -0.0016990509 -9.6033948e-05 -337.98227 0 1833917 -337.98227 -337.98227 1.3821901e-05 -4.6810397e-05 -0.00016686136 0.00025513746 -337.98227 0 Loop time of 30.3882 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.980102758 -337.982271022 -337.982271022 Force two-norm initial, final = 0.771611 3.72258e-07 Force max component initial, final = 0.690691 3.03638e-07 Final line search alpha, max atom move = 1 3.03638e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.246 | 27.246 | 27.246 | 0.0 | 89.66 Neigh | 1.1356 | 1.1356 | 1.1356 | 0.0 | 3.74 Comm | 0.55293 | 0.55293 | 0.55293 | 0.0 | 1.82 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 0.01 Other | | 1.451 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1833917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833917 -338.08084 -338.08084 -128.6901 273.99274 28.16808 -688.23112 -338.08084 0 1834000 -338.08384 -338.08384 -8.6330733 12.608872 -11.32956 -27.178532 -338.08384 0 1834100 -338.08393 -338.08393 -1.1196444 -0.55590594 0.71827367 -3.5213008 -338.08393 0 1834200 -338.08394 -338.08394 0.55583825 0.21457337 0.18720929 1.2657321 -338.08394 0 1834300 -338.08394 -338.08394 0.40780826 0.014845652 1.447494 -0.23891492 -338.08394 0 1834400 -338.08394 -338.08394 -0.010136822 0.03497893 -0.016292553 -0.049096844 -338.08394 0 1834500 -338.08394 -338.08394 0.0070066418 0.026728108 0.0037261921 -0.0094343749 -338.08394 0 1834600 -338.08394 -338.08394 0.00086534245 0.0010076222 0.0012501134 0.00033829175 -338.08394 0 1834700 -338.08394 -338.08394 7.027015e-07 5.8038403e-06 -4.6957392e-06 1.0000034e-06 -338.08394 0 1834786 -338.08394 -338.08394 -7.4697024e-08 -8.9415276e-08 -9.166063e-08 -4.3015165e-08 -338.08394 0 Loop time of 32.8852 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.080842609 -338.083936035 -338.083936035 Force two-norm initial, final = 0.910923 1.61805e-10 Force max component initial, final = 0.818814 1.09034e-10 Final line search alpha, max atom move = 1 1.09034e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.671 | 29.671 | 29.671 | 0.0 | 90.23 Neigh | 1.1997 | 1.1997 | 1.1997 | 0.0 | 3.65 Comm | 0.55078 | 0.55078 | 0.55078 | 0.0 | 1.67 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.07 Other | | 1.441 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1834786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834786 -338.1955 -338.1955 -143.72314 296.33872 40.467147 -767.97527 -338.1955 0 1834800 -338.19854 -338.19854 74.94085 109.05437 23.393271 92.374909 -338.19854 0 1834900 -338.19942 -338.19942 19.576694 34.96035 -10.368234 34.137967 -338.19942 0 1835000 -338.19946 -338.19946 -0.68112206 -1.4424878 -2.1692777 1.5683994 -338.19946 0 1835100 -338.19946 -338.19946 -0.084163789 0.65022813 -0.68910528 -0.21361422 -338.19946 0 1835200 -338.19946 -338.19946 0.29156735 0.21797337 0.51306949 0.14365918 -338.19946 0 1835300 -338.19946 -338.19946 -0.14880598 -0.064569277 -0.1301553 -0.25169336 -338.19946 0 1835400 -338.19946 -338.19946 -0.12320761 -0.076258326 -0.21230653 -0.081057973 -338.19946 0 1835500 -338.19946 -338.19946 -0.003772732 -0.016609947 0.010128152 -0.0048364011 -338.19946 0 1835600 -338.19946 -338.19946 -0.00078643008 -0.0015677217 -0.00078030341 -1.1265106e-05 -338.19946 0 1835700 -338.19946 -338.19946 -2.7587328e-06 -2.990886e-06 -2.6464038e-06 -2.6389086e-06 -338.19946 0 1835800 -338.19946 -338.19946 4.4507324e-08 4.823341e-08 4.3346121e-08 4.194244e-08 -338.19946 0 1835900 -338.19946 -338.19946 -4.8120936e-08 -1.2019328e-07 -2.0927046e-08 -3.242479e-09 -338.19946 0 1836000 -338.19946 -338.19946 -3.7909486e-09 -5.1424903e-09 -3.0694766e-09 -3.160879e-09 -338.19946 0 1836041 -338.19946 -338.19946 -1.2574567e-08 -1.1513401e-08 -1.4508651e-08 -1.1701648e-08 -338.19946 0 Loop time of 46.6288 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.195497038 -338.199461059 -338.199461059 Force two-norm initial, final = 1.01336 2.67425e-11 Force max component initial, final = 0.913476 1.72543e-11 Final line search alpha, max atom move = 1 1.72543e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.661 | 42.661 | 42.661 | 0.0 | 91.49 Neigh | 0.9878 | 0.9878 | 0.9878 | 0.0 | 2.12 Comm | 0.75345 | 0.75345 | 0.75345 | 0.0 | 1.62 Output | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.00 Modify | 0.0032241 | 0.0032241 | 0.0032241 | 0.0 | 0.01 Other | | 2.222 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836041 -338.32031 -338.32031 -156.79806 298.12718 55.315877 -823.83725 -338.32031 0 1836100 -338.32473 -338.32473 -6.8676557 29.839657 -19.530954 -30.91167 -338.32473 0 1836200 -338.32498 -338.32498 1.9012961 -0.80286511 4.6904499 1.8163034 -338.32498 0 1836300 -338.32498 -338.32498 1.0199889 1.6860268 2.0883781 -0.71443826 -338.32498 0 1836400 -338.32498 -338.32498 0.43125262 0.054104857 0.67105921 0.56859379 -338.32498 0 1836500 -338.32498 -338.32498 -0.0045346568 -0.0080423441 0.010199318 -0.015760945 -338.32498 0 1836600 -338.32498 -338.32498 0.00034224077 -0.0011946996 0.00068914296 0.001532279 -338.32498 0 1836700 -338.32498 -338.32498 5.1725829e-05 0.00011055209 0.00025312679 -0.0002085014 -338.32498 0 1836800 -338.32498 -338.32498 4.4112976e-08 7.3590785e-06 1.1482541e-06 -8.3749937e-06 -338.32498 0 1836900 -338.32498 -338.32498 -3.2053739e-09 -8.5092833e-10 -1.2709397e-08 3.9442034e-09 -338.32498 0 1836908 -338.32498 -338.32498 1.3287942e-09 1.2657537e-09 9.4513787e-10 1.775491e-09 -338.32498 0 Loop time of 32.5885 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.3203137 -338.324981206 -338.324981206 Force two-norm initial, final = 1.07998 4.60825e-12 Force max component initial, final = 0.979671 2.11174e-12 Final line search alpha, max atom move = 1 2.11174e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.497 | 29.497 | 29.497 | 0.0 | 90.51 Neigh | 0.97966 | 0.97966 | 0.97966 | 0.0 | 3.01 Comm | 0.49911 | 0.49911 | 0.49911 | 0.0 | 1.53 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.01 Other | | 1.61 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836908 -338.4504 -338.4504 -161.63505 283.21035 74.911548 -843.02704 -338.4504 0 1837000 -338.45525 -338.45525 5.829113 -8.9470178 42.200245 -15.765888 -338.45525 0 1837100 -338.45543 -338.45543 4.8543432 8.5870175 2.9962278 2.9797842 -338.45543 0 1837200 -338.45543 -338.45543 1.1558931 0.67677625 -1.6554043 4.4463073 -338.45543 0 1837300 -338.45543 -338.45543 0.46235691 0.67892761 0.30824015 0.39990295 -338.45543 0 1837400 -338.45543 -338.45543 0.047472951 0.2327272 0.72270721 -0.81301556 -338.45543 0 1837500 -338.45543 -338.45543 -0.22366405 -0.73637897 0.024177514 0.041209312 -338.45543 0 1837600 -338.45543 -338.45543 -0.5734943 -0.77476501 -0.3302789 -0.61543897 -338.45543 0 1837700 -338.45543 -338.45543 0.0011495435 0.037802653 0.03199302 -0.066347043 -338.45543 0 1837800 -338.45543 -338.45543 0.022160207 0.060428587 -0.012291835 0.018343867 -338.45543 0 1837900 -338.45543 -338.45543 0.0078676509 0.035482892 0.0030150152 -0.014894954 -338.45543 0 1838000 -338.45543 -338.45543 0.0090120116 0.0037185917 -0.015397504 0.038714948 -338.45543 0 1838100 -338.45543 -338.45543 0.00044260538 0.00033916482 0.00016092887 0.00082772245 -338.45543 0 1838200 -338.45543 -338.45543 -1.4534434e-07 4.0346966e-07 1.0422205e-07 -9.4372473e-07 -338.45543 0 1838266 -338.45543 -338.45543 3.257431e-07 4.5355496e-07 4.7688177e-07 4.6792557e-08 -338.45543 0 Loop time of 50.7731 on 1 procs for 1358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.450401636 -338.455429855 -338.455429855 Force two-norm initial, final = 1.09881 7.89033e-10 Force max component initial, final = 1.00222 5.66806e-10 Final line search alpha, max atom move = 1 5.66806e-10 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.24 | 46.24 | 46.24 | 0.0 | 91.07 Neigh | 1.2567 | 1.2567 | 1.2567 | 0.0 | 2.48 Comm | 0.97328 | 0.97328 | 0.97328 | 0.0 | 1.92 Output | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.00 Modify | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.05 Other | | 2.278 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838266 -338.5797 -338.5797 -159.14164 245.90425 98.976168 -822.30535 -338.5797 0 1838300 -338.5841 -338.5841 43.320015 104.79167 33.470586 -8.3022092 -338.5841 0 1838400 -338.58461 -338.58461 -0.43885624 4.4620622 14.596283 -20.374914 -338.58461 0 1838500 -338.58463 -338.58463 -0.064197876 -0.43604542 0.25983818 -0.016386391 -338.58463 0 1838600 -338.58463 -338.58463 1.063055 0.44069051 0.55149932 2.1969753 -338.58463 0 1838700 -338.58463 -338.58463 -0.13030066 -0.16699273 0.20449648 -0.42840572 -338.58463 0 1838800 -338.58463 -338.58463 -0.069524597 -0.086843749 0.10667207 -0.22840211 -338.58463 0 1838900 -338.58463 -338.58463 -0.040070024 -0.095866812 0.053255905 -0.077599164 -338.58463 0 1839000 -338.58463 -338.58463 -0.002582843 -0.0039258361 0.0042563979 -0.0080790908 -338.58463 0 1839100 -338.58463 -338.58463 -0.0017371051 -0.0022154589 -0.00074871451 -0.0022471418 -338.58463 0 1839200 -338.58463 -338.58463 0.00070406159 -0.0011882602 0.00085707973 0.0024433653 -338.58463 0 1839300 -338.58463 -338.58463 2.075832e-05 7.6141451e-05 6.4733758e-06 -2.0339867e-05 -338.58463 0 1839400 -338.58463 -338.58463 5.6725878e-09 5.0253137e-08 -7.2351457e-08 3.9116083e-08 -338.58463 0 1839450 -338.58463 -338.58463 -3.3596863e-09 5.2699583e-09 7.5771471e-10 -1.6106732e-08 -338.58463 0 Loop time of 44.4484 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.579701683 -338.584628889 -338.584628889 Force two-norm initial, final = 1.06475 2.99531e-11 Force max component initial, final = 0.977317 1.91475e-11 Final line search alpha, max atom move = 1 1.91475e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.537 | 40.537 | 40.537 | 0.0 | 91.20 Neigh | 1.1381 | 1.1381 | 1.1381 | 0.0 | 2.56 Comm | 0.90837 | 0.90837 | 0.90837 | 0.0 | 2.04 Output | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.00 Modify | 0.043759 | 0.043759 | 0.043759 | 0.0 | 0.10 Other | | 1.821 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839450 -338.70117 -338.70117 -147.42778 186.82509 128.73162 -757.84003 -338.70117 0 1839500 -338.70529 -338.70529 23.990344 69.017093 14.402338 -11.448398 -338.70529 0 1839600 -338.70547 -338.70547 -1.6561463 -0.0049029343 -3.2733713 -1.6901645 -338.70547 0 1839700 -338.70548 -338.70548 1.615812 2.6083926 1.2864916 0.95255173 -338.70548 0 1839800 -338.70548 -338.70548 0.054413545 -0.68803641 0.43210597 0.41917107 -338.70548 0 1839900 -338.70548 -338.70548 -0.072353241 -0.08596082 -0.078125346 -0.052973555 -338.70548 0 1839953 -338.70548 -338.70548 0.029640052 0.023367096 0.035914592 0.029638467 -338.70548 0 Loop time of 19.3205 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.701168777 -338.70547986 -338.70547986 Force two-norm initial, final = 0.975937 7.69769e-05 Force max component initial, final = 0.900465 4.26628e-05 Final line search alpha, max atom move = 1 4.26628e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 88.05 Neigh | 1.046 | 1.046 | 1.046 | 0.0 | 5.41 Comm | 0.46316 | 0.46316 | 0.46316 | 0.0 | 2.40 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.01 Other | | 0.7974 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 1839953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839953 -338.80728 -338.80728 -128.02637 106.86451 162.51243 -653.45606 -338.80728 0 1840000 -338.81042 -338.81042 -19.20453 -61.648319 -17.969133 22.003862 -338.81042 0 1840100 -338.81055 -338.81055 1.1180929 -2.2105007 -0.73165521 6.2964347 -338.81055 0 1840200 -338.81056 -338.81056 0.45817913 -1.0068473 1.6061921 0.77519258 -338.81056 0 1840300 -338.81056 -338.81056 0.72484139 0.35766996 0.80885738 1.0079968 -338.81056 0 1840400 -338.81056 -338.81056 -0.60200241 -0.62619969 -0.66392129 -0.51588626 -338.81056 0 1840500 -338.81056 -338.81056 -0.10052181 -0.33305063 -0.24974738 0.28123258 -338.81056 0 1840600 -338.81056 -338.81056 0.036718949 0.11581992 0.064112725 -0.069775799 -338.81056 0 1840700 -338.81056 -338.81056 -0.010192726 0.0052108444 -0.014951002 -0.020838019 -338.81056 0 1840800 -338.81056 -338.81056 -5.2390428e-06 -1.054432e-05 -9.5663491e-06 4.3935403e-06 -338.81056 0 1840900 -338.81056 -338.81056 -1.1991994e-08 -2.7644208e-08 -1.6293377e-08 7.9616024e-09 -338.81056 0 1840924 -338.81056 -338.81056 -7.0782245e-10 -2.9035095e-10 -3.4306892e-09 1.5975728e-09 -338.81056 0 Loop time of 36.1726 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.807282799 -338.810557048 -338.810557048 Force two-norm initial, final = 0.841453 6.47605e-12 Force max component initial, final = 0.776256 4.07429e-12 Final line search alpha, max atom move = 1 4.07429e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.93 | 32.93 | 32.93 | 0.0 | 91.04 Neigh | 0.85846 | 0.85846 | 0.85846 | 0.0 | 2.37 Comm | 0.83494 | 0.83494 | 0.83494 | 0.0 | 2.31 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.0024567 | 0.0024567 | 0.0024567 | 0.0 | 0.01 Other | | 1.546 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1840924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840924 -338.89106 -338.89106 -98.685689 11.748575 198.58353 -506.38917 -338.89106 0 1841000 -338.893 -338.893 -17.516406 -21.289993 -37.314464 6.0552379 -338.893 0 1841100 -338.89309 -338.89309 -7.220202 -15.491609 -12.094596 5.9255996 -338.89309 0 1841200 -338.8931 -338.8931 0.92397976 2.3587826 1.6205827 -1.207426 -338.8931 0 1841300 -338.8931 -338.8931 0.21554586 0.41853817 0.14507177 0.083027631 -338.8931 0 1841400 -338.8931 -338.8931 -0.37142439 -0.971998 -0.67731831 0.53504313 -338.8931 0 1841500 -338.8931 -338.8931 -0.039918195 -0.29957854 0.052920848 0.1269031 -338.8931 0 1841600 -338.8931 -338.8931 0.01858486 0.073655909 -0.054101566 0.036200236 -338.8931 0 1841700 -338.8931 -338.8931 0.021280222 0.034652888 0.036422763 -0.0072349849 -338.8931 0 1841800 -338.8931 -338.8931 0.00028020826 -0.00088033991 0.00060521096 0.0011157537 -338.8931 0 1841900 -338.8931 -338.8931 0.0002256838 0.001092033 -0.00019789265 -0.000217089 -338.8931 0 1842000 -338.8931 -338.8931 1.9001188e-05 4.9766075e-05 5.9294499e-05 -5.2057011e-05 -338.8931 0 1842073 -338.8931 -338.8931 -2.1346028e-08 4.058136e-08 -4.6327757e-08 -5.8291687e-08 -338.8931 0 Loop time of 44.4674 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891063769 -338.893103829 -338.893103829 Force two-norm initial, final = 0.670709 1.07482e-10 Force max component initial, final = 0.601436 6.92455e-11 Final line search alpha, max atom move = 1 6.92455e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.725 | 38.725 | 38.725 | 0.0 | 87.09 Neigh | 2.7289 | 2.7289 | 2.7289 | 0.0 | 6.14 Comm | 1.1333 | 1.1333 | 1.1333 | 0.0 | 2.55 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.023458 | 0.023458 | 0.023458 | 0.0 | 0.05 Other | | 1.856 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 Neighbor list builds = 240 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842073 -338.94732 -338.94732 -68.013177 -94.958793 230.00101 -339.08175 -338.94732 0 1842100 -338.94814 -338.94814 9.5206184 5.6605906 27.594186 -4.6929209 -338.94814 0 1842200 -338.94827 -338.94827 -5.8659632 -4.3870186 -5.9952388 -7.2156324 -338.94827 0 1842300 -338.94827 -338.94827 -0.25952186 -0.047842466 0.093094164 -0.82381728 -338.94827 0 1842400 -338.94827 -338.94827 0.071815699 0.06662514 0.21168986 -0.062867897 -338.94827 0 1842500 -338.94827 -338.94827 0.026450927 0.13414269 -0.023149106 -0.031640805 -338.94827 0 1842600 -338.94827 -338.94827 -0.032338532 -0.0047496126 -0.049229524 -0.04303646 -338.94827 0 1842700 -338.94827 -338.94827 0.0027459173 -0.015531326 -0.014181453 0.03795053 -338.94827 0 1842800 -338.94827 -338.94827 0.0059186202 0.0071358937 0.0061165497 0.0045034171 -338.94827 0 1842900 -338.94827 -338.94827 0.001417127 0.0016058778 0.00084519707 0.001800306 -338.94827 0 1843000 -338.94827 -338.94827 4.6134269e-09 7.3299023e-09 -2.8918436e-08 3.5428815e-08 -338.94827 0 Loop time of 34.5326 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.947319407 -338.948267693 -338.948267693 Force two-norm initial, final = 0.513935 2.95618e-10 Force max component initial, final = 0.402666 6.35485e-11 Final line search alpha, max atom move = 1 6.35485e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.569 | 31.569 | 31.569 | 0.0 | 91.42 Neigh | 0.69344 | 0.69344 | 0.69344 | 0.0 | 2.01 Comm | 0.66497 | 0.66497 | 0.66497 | 0.0 | 1.93 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.01 Other | | 1.602 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 1843000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843000 -338.9738 -338.9738 -30.97758 -196.55772 259.70361 -156.07863 -338.9738 0 1843100 -338.97407 -338.97407 -0.57757592 2.1797824 -1.2998636 -2.6126466 -338.97407 0 1843200 -338.97407 -338.97407 1.3485033 1.7089081 1.054381 1.2822206 -338.97407 0 1843300 -338.97407 -338.97407 -0.02061694 0.14426623 -0.012022661 -0.19409439 -338.97407 0 1843400 -338.97407 -338.97407 -0.018877216 -0.076097489 0.021289942 -0.0018241014 -338.97407 0 1843500 -338.97407 -338.97407 0.062918047 0.024005744 0.11524926 0.049499136 -338.97407 0 1843600 -338.97407 -338.97407 0.0034397771 -0.0035235433 0.0020122584 0.011830616 -338.97407 0 1843700 -338.97407 -338.97407 0.0023793166 -0.0018886297 0.0021873143 0.0068392653 -338.97407 0 1843800 -338.97407 -338.97407 -2.4749559e-07 -1.86369e-06 1.3722703e-06 -2.5106701e-07 -338.97407 0 1843886 -338.97407 -338.97407 -9.2345329e-10 1.419693e-08 -1.6966388e-08 -9.0163229e-13 -338.97407 0 Loop time of 32.5204 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.97379583 -338.974069709 -338.974069709 Force two-norm initial, final = 0.43283 2.70043e-11 Force max component initial, final = 0.308373 2.01399e-11 Final line search alpha, max atom move = 1 2.01399e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.223 | 30.223 | 30.223 | 0.0 | 92.94 Neigh | 0.32921 | 0.32921 | 0.32921 | 0.0 | 1.01 Comm | 0.52912 | 0.52912 | 0.52912 | 0.0 | 1.63 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 0.01 Other | | 1.436 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1843886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843886 -338.9718 -338.9718 2.1403481 -286.453 276.58026 16.293784 -338.9718 0 1843900 -338.97191 -338.97191 -1.1638191 0.15048837 0.061527534 -3.7034732 -338.97191 0 1844000 -338.97191 -338.97191 -0.28711272 0.044772647 0.50178527 -1.4078961 -338.97191 0 1844100 -338.97191 -338.97191 0.63214668 0.5300402 0.38201358 0.98438625 -338.97191 0 1844200 -338.97191 -338.97191 -0.28079969 -0.28838941 -0.22083193 -0.33317771 -338.97191 0 1844300 -338.97191 -338.97191 -0.0084425406 -0.15054694 0.0026698454 0.12254948 -338.97191 0 1844400 -338.97191 -338.97191 -0.031274926 -0.0080649381 -0.068774652 -0.01698519 -338.97191 0 1844500 -338.97191 -338.97191 -0.035333633 -0.014855696 -0.012481762 -0.078663442 -338.97191 0 1844600 -338.97191 -338.97191 -0.00053063602 -0.00061856732 -0.00028037623 -0.00069296452 -338.97191 0 1844700 -338.97191 -338.97191 -1.9972611e-06 -4.8345863e-06 -3.9750476e-06 2.8178506e-06 -338.97191 0 1844800 -338.97191 -338.97191 -7.4475272e-09 -3.5543783e-09 -7.1848141e-09 -1.1603389e-08 -338.97191 0 1844900 -338.97191 -338.97191 -1.4556728e-08 -6.0659041e-09 -1.0580051e-08 -2.7024229e-08 -338.97191 0 1844984 -338.97191 -338.97191 -1.7459874e-09 -7.8731612e-09 -5.921251e-09 8.5564501e-09 -338.97191 0 Loop time of 39.7608 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.971798977 -338.971912773 -338.971912773 Force two-norm initial, final = 0.473513 1.63428e-11 Force max component initial, final = 0.340126 1.01596e-11 Final line search alpha, max atom move = 1 1.01596e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.123 | 37.123 | 37.123 | 0.0 | 93.37 Neigh | 0.027888 | 0.027888 | 0.027888 | 0.0 | 0.07 Comm | 0.57281 | 0.57281 | 0.57281 | 0.0 | 1.44 Output | 0.021082 | 0.021082 | 0.021082 | 0.0 | 0.05 Modify | 0.023248 | 0.023248 | 0.023248 | 0.0 | 0.06 Other | | 1.992 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844984 -338.94586 -338.94586 33.667103 -348.45819 282.94184 166.51767 -338.94586 0 1845000 -338.94616 -338.94616 13.577538 -26.462139 -3.0820952 70.276849 -338.94616 0 1845100 -338.9462 -338.9462 1.2830636 2.1857685 -6.167712 7.8311342 -338.9462 0 1845200 -338.9462 -338.9462 0.56578982 1.8562723 1.0796055 -1.2385084 -338.9462 0 1845300 -338.9462 -338.9462 0.45695209 1.2771687 -0.02056107 0.11424861 -338.9462 0 1845400 -338.9462 -338.9462 -0.15683361 0.022538728 -0.26418543 -0.22885412 -338.9462 0 1845500 -338.9462 -338.9462 -0.030652729 0.013421306 -0.14788061 0.042501117 -338.9462 0 1845600 -338.9462 -338.9462 0.037353717 0.075255596 0.073047679 -0.036242124 -338.9462 0 1845700 -338.9462 -338.9462 -0.05204227 -0.082985495 -0.047507202 -0.025634114 -338.9462 0 1845800 -338.9462 -338.9462 0.03086278 0.029978481 0.026536527 0.036073333 -338.9462 0 1845816 -338.9462 -338.9462 0.012941581 0.050493116 -0.0094960464 -0.002172327 -338.9462 0 Loop time of 30.7646 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.945860675 -338.946202029 -338.946202029 Force two-norm initial, final = 0.571621 7.44827e-05 Force max component initial, final = 0.413751 5.9978e-05 Final line search alpha, max atom move = 1 5.9978e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.188 | 28.188 | 28.188 | 0.0 | 91.62 Neigh | 0.66711 | 0.66711 | 0.66711 | 0.0 | 2.17 Comm | 0.5069 | 0.5069 | 0.5069 | 0.0 | 1.65 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 0.01 Other | | 1.4 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1845816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845816 -338.90257 -338.90257 52.865416 -389.79193 275.75292 272.63525 -338.90257 0 1845900 -338.90327 -338.90327 -0.15854068 -12.49399 22.628148 -10.609781 -338.90327 0 1846000 -338.90328 -338.90328 1.0750151 -0.99870544 1.5563427 2.6674079 -338.90328 0 1846100 -338.90328 -338.90328 0.33223638 1.6470247 -0.27433856 -0.37597701 -338.90328 0 1846200 -338.90328 -338.90328 -0.17489004 -0.19453595 -0.47578915 0.14565497 -338.90328 0 1846300 -338.90328 -338.90328 -0.093654044 -0.066522239 -0.086671761 -0.12776813 -338.90328 0 1846400 -338.90328 -338.90328 -0.015998866 -0.0019846647 0.0097777865 -0.055789721 -338.90328 0 1846500 -338.90328 -338.90328 -0.10226783 -0.11473618 -0.1098977 -0.082169595 -338.90328 0 1846600 -338.90328 -338.90328 -0.021680342 -0.052586413 -0.028582272 0.016127659 -338.90328 0 1846700 -338.90328 -338.90328 -0.024027532 0.012918011 -0.014000661 -0.070999947 -338.90328 0 1846800 -338.90328 -338.90328 0.017235407 0.019555707 0.02036248 0.011788034 -338.90328 0 1846900 -338.90328 -338.90328 0.0003731966 0.0017323491 -0.0033366141 0.0027238549 -338.90328 0 1847000 -338.90328 -338.90328 -0.00090744124 0.00062918495 -0.0015174842 -0.0018340245 -338.90328 0 1847100 -338.90328 -338.90328 2.1025762e-05 5.395166e-05 -4.2151793e-05 5.127742e-05 -338.90328 0 1847200 -338.90328 -338.90328 -1.2985201e-05 1.3270061e-05 -3.3010077e-06 -4.8924656e-05 -338.90328 0 1847300 -338.90328 -338.90328 -2.9209573e-07 -4.7835039e-09 4.3132821e-07 -1.3028319e-06 -338.90328 0 1847326 -338.90328 -338.90328 1.6511704e-08 3.8313242e-08 3.4440421e-08 -2.3218551e-08 -338.90328 0 Loop time of 55.29 on 1 procs for 1510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902568931 -338.903280687 -338.903280687 Force two-norm initial, final = 0.660118 7.0018e-11 Force max component initial, final = 0.462851 4.5516e-11 Final line search alpha, max atom move = 1 4.5516e-11 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.928 | 50.928 | 50.928 | 0.0 | 92.11 Neigh | 0.63824 | 0.63824 | 0.63824 | 0.0 | 1.15 Comm | 1.0851 | 1.0851 | 1.0851 | 0.0 | 1.96 Output | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.00 Modify | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.04 Other | | 2.613 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847326 -338.8493 -338.8493 66.034906 -397.90183 258.08902 337.91753 -338.8493 0 1847400 -338.85027 -338.85027 7.1636809 8.5921135 -0.087862254 12.986792 -338.85027 0 1847500 -338.85028 -338.85028 -0.92950339 -1.0952692 1.5287136 -3.2219546 -338.85028 0 1847600 -338.85028 -338.85028 0.086852905 0.40052273 -1.3426537 1.2026897 -338.85028 0 1847700 -338.85028 -338.85028 0.073891834 0.12188117 0.20145755 -0.10166322 -338.85028 0 1847800 -338.85028 -338.85028 0.10973054 0.14773461 0.13378891 0.047668101 -338.85028 0 1847900 -338.85028 -338.85028 0.031715763 0.00068657703 0.14775055 -0.053289835 -338.85028 0 1848000 -338.85028 -338.85028 -0.0027812586 0.040551087 0.020471495 -0.069366358 -338.85028 0 1848100 -338.85028 -338.85028 0.0022541841 -0.012361338 0.028719657 -0.0095957661 -338.85028 0 1848200 -338.85028 -338.85028 -2.6168443e-06 -2.4260304e-05 1.7384095e-05 -9.7432442e-07 -338.85028 0 1848300 -338.85028 -338.85028 -1.6989339e-07 -2.6223885e-07 1.4452995e-09 -2.4888662e-07 -338.85028 0 1848400 -338.85028 -338.85028 1.418748e-09 -4.1889948e-09 6.2016799e-09 2.243559e-09 -338.85028 0 1848408 -338.85028 -338.85028 5.2044567e-10 -1.3098715e-08 1.0232666e-08 4.4273858e-09 -338.85028 0 Loop time of 42.1095 on 1 procs for 1082 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 = -338.849303609 -338.850283685 -338.850283685 Force two-norm initial, final = 0.701879 2.7754e-11 Force max component initial, final = 0.472523 1.55625e-11 Final line search alpha, max atom move = 1 1.55625e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.575 | 38.575 | 38.575 | 0.0 | 91.61 Neigh | 0.77172 | 0.77172 | 0.77172 | 0.0 | 1.83 Comm | 0.9674 | 0.9674 | 0.9674 | 0.0 | 2.30 Output | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.00 Modify | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 0.01 Other | | 1.791 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 1848408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848408 -338.90335 -338.90335 -66.00593 12.412036 124.59592 -335.02575 -338.90335 0 1848500 -338.90421 -338.90421 5.820313 10.170653 3.1132079 4.1770781 -338.90421 0 1848600 -338.90423 -338.90423 4.6301277 4.8582876 6.0332476 2.9988479 -338.90423 0 1848700 -338.90423 -338.90423 -0.66917802 -0.7857667 -0.62822429 -0.59354306 -338.90423 0 1848800 -338.90423 -338.90423 0.095533644 0.27778859 0.36697916 -0.35816681 -338.90423 0 1848900 -338.90423 -338.90423 0.080986252 -0.0042482748 0.085757836 0.1614492 -338.90423 0 1849000 -338.90423 -338.90423 0.096384183 0.19008088 0.045439774 0.053631896 -338.90423 0 1849100 -338.90423 -338.90423 0.0039216446 -0.010058523 0.040494416 -0.018670959 -338.90423 0 1849200 -338.90423 -338.90423 -6.0502066e-05 0.0006447219 -0.00014077431 -0.00068545379 -338.90423 0 1849300 -338.90423 -338.90423 -2.3387817e-06 -7.88282e-06 3.6362916e-06 -2.7698168e-06 -338.90423 0 1849400 -338.90423 -338.90423 -3.7325637e-09 4.3731008e-08 -2.5025553e-08 -2.9903146e-08 -338.90423 0 1849440 -338.90423 -338.90423 4.7862896e-09 -1.9039056e-08 2.5211401e-09 3.0876785e-08 -338.90423 0 Loop time of 41.3333 on 1 procs for 1032 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90335494 -338.904233082 -338.904233082 Force two-norm initial, final = 0.440849 4.38745e-11 Force max component initial, final = 0.397893 3.66753e-11 Final line search alpha, max atom move = 1 3.66753e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.698 | 36.698 | 36.698 | 0.0 | 88.78 Neigh | 1.9254 | 1.9254 | 1.9254 | 0.0 | 4.66 Comm | 0.98481 | 0.98481 | 0.98481 | 0.0 | 2.38 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.019068 | 0.019068 | 0.019068 | 0.0 | 0.05 Other | | 1.706 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 148 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 : 1849440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849440 -338.85168 -338.85168 63.493679 -385.5085 252.34728 323.64226 -338.85168 0 1849500 -338.85256 -338.85256 -11.239736 -15.851122 3.7592513 -21.627338 -338.85256 0 1849600 -338.85259 -338.85259 -1.3542831 -1.4373355 -1.6742959 -0.95121786 -338.85259 0 1849700 -338.85259 -338.85259 -0.15499613 -0.72115023 0.41364936 -0.15748752 -338.85259 0 1849800 -338.85259 -338.85259 0.033267878 0.19012973 -0.090208509 -0.00011758679 -338.85259 0 1849900 -338.85259 -338.85259 -0.31169835 -0.47570695 -0.31265131 -0.1467368 -338.85259 0 1850000 -338.85259 -338.85259 -0.062660868 0.016547443 -0.10510293 -0.099427122 -338.85259 0 1850100 -338.85259 -338.85259 0.0012367906 0.00048226464 0.0014211272 0.0018069799 -338.85259 0 1850200 -338.85259 -338.85259 9.4183814e-06 5.1786556e-06 8.4669318e-06 1.4609557e-05 -338.85259 0 1850283 -338.85259 -338.85259 -4.4822896e-08 -5.3746637e-08 -2.5347362e-08 -5.537469e-08 -338.85259 0 Loop time of 33.0074 on 1 procs for 843 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 = -338.851676064 -338.85258638 -338.85258638 Force two-norm initial, final = 0.678657 1.14368e-10 Force max component initial, final = 0.457805 6.57521e-11 Final line search alpha, max atom move = 1 6.57521e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.331 | 30.331 | 30.331 | 0.0 | 91.89 Neigh | 0.77012 | 0.77012 | 0.77012 | 0.0 | 2.33 Comm | 0.52891 | 0.52891 | 0.52891 | 0.0 | 1.60 Output | 0.041229 | 0.041229 | 0.041229 | 0.0 | 0.12 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.07 Other | | 1.314 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1850283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850283 -338.80184 -338.80184 60.449385 -343.46784 211.95968 312.85631 -338.80184 0 1850300 -338.80253 -338.80253 -32.708017 -57.921741 -40.560459 0.35814787 -338.80253 0 1850400 -338.80266 -338.80266 4.3155925 6.1742018 10.968318 -4.1957419 -338.80266 0 1850500 -338.80266 -338.80266 -0.044377868 -0.84990948 0.80753126 -0.090755385 -338.80266 0 1850600 -338.80266 -338.80266 -0.26365867 -0.11386111 0.10334781 -0.78046269 -338.80266 0 1850700 -338.80266 -338.80266 0.11485844 0.057221986 -0.0078914628 0.2952448 -338.80266 0 1850800 -338.80266 -338.80266 0.021937185 0.018763068 0.037412551 0.0096359351 -338.80266 0 1850900 -338.80266 -338.80266 0.01394748 0.00928098 0.0092600248 0.023301434 -338.80266 0 1851000 -338.80266 -338.80266 -0.078835615 -0.035603747 -0.11142725 -0.089475851 -338.80266 0 1851100 -338.80266 -338.80266 -0.0022336811 -0.0061036868 -0.00087214715 0.00027479062 -338.80266 0 1851200 -338.80266 -338.80266 5.4728242e-06 0.00029957183 -0.0003126985 2.9545149e-05 -338.80266 0 1851300 -338.80266 -338.80266 -3.2117382e-09 5.8583349e-08 3.9378814e-09 -7.2156445e-08 -338.80266 0 1851400 -338.80266 -338.80266 -8.6617522e-10 4.5127996e-10 1.184769e-09 -4.2345746e-09 -338.80266 0 1851413 -338.80266 -338.80266 -2.9858108e-09 4.300107e-09 -3.5258546e-09 -9.7316848e-09 -338.80266 0 Loop time of 43.2053 on 1 procs for 1130 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 = -338.801840824 -338.802660861 -338.802660861 Force two-norm initial, final = 0.616746 1.59724e-11 Force max component initial, final = 0.407918 1.15566e-11 Final line search alpha, max atom move = 1 1.15566e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 91.56 Neigh | 0.55044 | 0.55044 | 0.55044 | 0.0 | 1.27 Comm | 0.71089 | 0.71089 | 0.71089 | 0.0 | 1.65 Output | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.05 Modify | 0.023345 | 0.023345 | 0.023345 | 0.0 | 0.05 Other | | 2.341 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76606 ave 76606 max 76606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76606 Ave neighs/atom = 660.397 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 : 1851413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851413 -338.75891 -338.75891 52.516805 -281.39042 167.546 271.39483 -338.75891 0 1851500 -338.75951 -338.75951 0.43876568 2.0179261 -2.3843388 1.6827097 -338.75951 0 1851600 -338.75952 -338.75952 -1.2102649 -3.9708635 -0.056644694 0.39671349 -338.75952 0 1851700 -338.75952 -338.75952 -0.099080835 -0.37427454 -0.095056763 0.1720888 -338.75952 0 1851800 -338.75952 -338.75952 0.12951863 0.11939466 0.22424123 0.044920011 -338.75952 0 1851900 -338.75952 -338.75952 0.045080943 -0.037817069 0.021892939 0.15116696 -338.75952 0 1852000 -338.75952 -338.75952 -0.0033957567 0.00017538762 -0.0092041579 -0.0011585 -338.75952 0 1852100 -338.75952 -338.75952 8.4738315e-05 0.00015999571 0.0010380198 -0.00094380055 -338.75952 0 1852200 -338.75952 -338.75952 1.5105852e-07 -1.5192272e-07 1.7893997e-06 -1.1843014e-06 -338.75952 0 1852205 -338.75952 -338.75952 -1.0950462e-06 -5.7216902e-07 -1.3964887e-06 -1.3164809e-06 -338.75952 0 Loop time of 29.3091 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.758914778 -338.759515573 -338.759515573 Force two-norm initial, final = 0.514361 2.39665e-09 Force max component initial, final = 0.334222 1.65857e-09 Final line search alpha, max atom move = 1 1.65857e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 91.01 Neigh | 0.65102 | 0.65102 | 0.65102 | 0.0 | 2.22 Comm | 0.66221 | 0.66221 | 0.66221 | 0.0 | 2.26 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.08 Other | | 1.3 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852205 -338.72662 -338.72662 40.850547 -202.87356 118.32666 207.09855 -338.72662 0 1852300 -338.72696 -338.72696 -1.0230193 4.5961041 -5.7183322 -1.9468298 -338.72696 0 1852400 -338.72696 -338.72696 0.32496341 -0.44404114 -0.33081154 1.7497429 -338.72696 0 1852500 -338.72696 -338.72696 -0.04634121 0.73931671 -1.2720562 0.39371586 -338.72696 0 1852600 -338.72696 -338.72696 -0.32032643 -0.55021552 0.037925171 -0.44868893 -338.72696 0 1852700 -338.72696 -338.72696 0.23527091 0.11906018 0.32697408 0.25977848 -338.72696 0 1852800 -338.72696 -338.72696 -0.031535693 -0.012487742 -0.11620399 0.034084655 -338.72696 0 1852900 -338.72696 -338.72696 -0.03903088 -0.029485837 -0.050420601 -0.0371862 -338.72696 0 1852953 -338.72696 -338.72696 0.00054920353 -0.00045899048 0.00034318875 0.0017634123 -338.72696 0 Loop time of 27.6526 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.726623084 -338.726962981 -338.726962981 Force two-norm initial, final = 0.379048 2.82056e-06 Force max component initial, final = 0.246003 2.09454e-06 Final line search alpha, max atom move = 1 2.09454e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.398 | 25.398 | 25.398 | 0.0 | 91.85 Neigh | 0.45724 | 0.45724 | 0.45724 | 0.0 | 1.65 Comm | 0.53719 | 0.53719 | 0.53719 | 0.0 | 1.94 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 1.258 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1852953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852953 -338.70747 -338.70747 24.159717 -118.67201 68.880819 122.27034 -338.70747 0 1853000 -338.70759 -338.70759 1.9295535 2.1968773 2.1278827 1.4639004 -338.70759 0 1853100 -338.70759 -338.70759 0.31304202 0.77019873 0.91852291 -0.74959556 -338.70759 0 1853200 -338.70759 -338.70759 0.68405917 0.70023966 0.78222219 0.56971567 -338.70759 0 1853300 -338.70759 -338.70759 0.58020837 0.72477357 0.87631038 0.13954115 -338.70759 0 1853400 -338.70759 -338.70759 -0.17528168 -0.32614817 -0.21399596 0.014299089 -338.70759 0 1853500 -338.70759 -338.70759 0.030180902 0.059400368 0.26052944 -0.2293871 -338.70759 0 1853600 -338.70759 -338.70759 -0.018682017 -0.021808108 0.0077767228 -0.042014667 -338.70759 0 1853700 -338.70759 -338.70759 -0.0002810093 -0.0038231276 -0.0034725973 0.006452697 -338.70759 0 1853750 -338.70759 -338.70759 -2.3855545e-05 -7.6590786e-05 -7.6786972e-05 8.1811125e-05 -338.70759 0 Loop time of 28.8958 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.707468237 -338.707590464 -338.707590464 Force two-norm initial, final = 0.222689 1.61703e-07 Force max component initial, final = 0.145248 9.71819e-08 Final line search alpha, max atom move = 1 9.71819e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.961 | 26.961 | 26.961 | 0.0 | 93.30 Neigh | 0.16881 | 0.16881 | 0.16881 | 0.0 | 0.58 Comm | 0.56611 | 0.56611 | 0.56611 | 0.0 | 1.96 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 0.01 Other | | 1.197 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853750 -338.70284 -338.70284 5.8194479 -28.527579 16.64679 29.339132 -338.70284 0 1853800 -338.70285 -338.70285 0.7815486 -0.10878069 1.3252654 1.1281611 -338.70285 0 1853900 -338.70285 -338.70285 -0.4094177 0.11270712 -0.8620197 -0.47894053 -338.70285 0 1854000 -338.70285 -338.70285 -0.39963376 0.26062703 0.093916742 -1.5534451 -338.70285 0 1854100 -338.70285 -338.70285 0.01243631 0.028403816 -0.011329362 0.020234475 -338.70285 0 1854106 -338.70285 -338.70285 -0.011871514 -0.023022946 -0.0033101103 -0.0092814856 -338.70285 0 Loop time of 12.9749 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.702835224 -338.702847371 -338.702847371 Force two-norm initial, final = 0.0543075 3.54218e-05 Force max component initial, final = 0.0348539 2.73514e-05 Final line search alpha, max atom move = 1 2.73514e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.07 | 12.07 | 12.07 | 0.0 | 93.02 Neigh | 0.089099 | 0.089099 | 0.089099 | 0.0 | 0.69 Comm | 0.2401 | 0.2401 | 0.2401 | 0.0 | 1.85 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.01 Other | | 0.575 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854106 -338.71302 -338.71302 -14.477369 60.276915 -37.77509 -65.933933 -338.71302 0 1854200 -338.71306 -338.71306 0.46114119 0.76657205 1.1218728 -0.50502125 -338.71306 0 1854300 -338.71306 -338.71306 0.18516173 0.34360911 0.15974896 0.052127111 -338.71306 0 1854400 -338.71306 -338.71306 0.10820453 -0.084981913 0.024968997 0.3846265 -338.71306 0 1854500 -338.71306 -338.71306 0.015210566 0.014342457 0.01296802 0.01832122 -338.71306 0 1854600 -338.71306 -338.71306 1.7084756e-05 1.5472303e-05 1.750741e-05 1.8274554e-05 -338.71306 0 1854633 -338.71306 -338.71306 -2.2787981e-08 4.3652539e-07 2.5916129e-07 -7.6405063e-07 -338.71306 0 Loop time of 19.2742 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 = -338.713024115 -338.713062707 -338.713062707 Force two-norm initial, final = 0.117808 1.20781e-09 Force max component initial, final = 0.0783281 9.07692e-10 Final line search alpha, max atom move = 1 9.07692e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.966 | 17.966 | 17.966 | 0.0 | 93.21 Neigh | 0.09656 | 0.09656 | 0.09656 | 0.0 | 0.50 Comm | 0.30026 | 0.30026 | 0.30026 | 0.0 | 1.56 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Other | | 0.91 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1854633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854633 -338.7373 -338.7373 -31.345247 148.89544 -87.519122 -155.41206 -338.7373 0 1854700 -338.73748 -338.73748 1.0556861 5.37916 -9.9332746 7.7211728 -338.73748 0 1854800 -338.73749 -338.73749 -2.2799477 -3.0434117 -0.12525727 -3.6711741 -338.73749 0 1854900 -338.73749 -338.73749 -0.34915189 -0.03811753 -1.0640371 0.054699005 -338.73749 0 1855000 -338.73749 -338.73749 0.22444508 0.20141601 1.0475847 -0.57566552 -338.73749 0 1855100 -338.73749 -338.73749 -0.0053148234 -0.0096275017 -0.012986532 0.0066695637 -338.73749 0 1855200 -338.73749 -338.73749 0.0022828497 0.002567344 0.0010646128 0.0032165923 -338.73749 0 1855300 -338.73749 -338.73749 -0.00030977655 -0.00044608771 -0.00070328636 0.0002200444 -338.73749 0 1855400 -338.73749 -338.73749 -4.3593624e-06 4.6578337e-06 -1.4180411e-05 -3.5555101e-06 -338.73749 0 1855500 -338.73749 -338.73749 -7.6067662e-08 -4.1702199e-08 -1.0625767e-07 -8.0243116e-08 -338.73749 0 1855521 -338.73749 -338.73749 -1.7827793e-08 -3.0957319e-09 -4.5761085e-08 -4.6265617e-09 -338.73749 0 Loop time of 33.0576 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.737299187 -338.737491455 -338.737491455 Force two-norm initial, final = 0.281342 6.11247e-11 Force max component initial, final = 0.184622 5.43636e-11 Final line search alpha, max atom move = 1 5.43636e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.378 | 30.378 | 30.378 | 0.0 | 91.89 Neigh | 0.76245 | 0.76245 | 0.76245 | 0.0 | 2.31 Comm | 0.58752 | 0.58752 | 0.58752 | 0.0 | 1.78 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.01 Other | | 1.327 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1855521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855521 -338.77387 -338.77387 -45.986872 227.93477 -135.64545 -230.24994 -338.77387 0 1855600 -338.77429 -338.77429 0.4550606 0.82207474 1.2674168 -0.72430979 -338.77429 0 1855700 -338.7743 -338.7743 0.25540453 0.73307394 0.31476018 -0.28162054 -338.7743 0 1855800 -338.7743 -338.7743 -0.2102963 -0.32623948 0.013127548 -0.31777696 -338.7743 0 1855900 -338.7743 -338.7743 0.10731293 0.013448853 0.14071771 0.16777224 -338.7743 0 1855979 -338.7743 -338.7743 -0.0074300624 -0.0057630605 -0.001730382 -0.014796745 -338.7743 0 Loop time of 17.2094 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.773869865 -338.774299068 -338.774299068 Force two-norm initial, final = 0.42501 2.38788e-05 Force max component initial, final = 0.273513 1.75783e-05 Final line search alpha, max atom move = 1 1.75783e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 90.45 Neigh | 0.64558 | 0.64558 | 0.64558 | 0.0 | 3.75 Comm | 0.4121 | 0.4121 | 0.4121 | 0.0 | 2.39 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.01 Other | | 0.5836 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1855979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855979 -338.81975 -338.81975 -55.570568 298.65339 -182.03377 -283.33132 -338.81975 0 1856000 -338.82033 -338.82033 22.03371 37.650195 24.696971 3.7539649 -338.82033 0 1856100 -338.82042 -338.82042 -0.3975722 -0.83502187 1.3887901 -1.7464849 -338.82042 0 1856200 -338.82042 -338.82042 -0.1824714 -0.45515765 -0.85688681 0.76463025 -338.82042 0 1856300 -338.82042 -338.82042 -0.035794268 -0.085757337 -0.07715047 0.055525005 -338.82042 0 1856400 -338.82042 -338.82042 -0.0060336691 -0.0060212438 -0.0067019721 -0.0053777914 -338.82042 0 1856500 -338.82042 -338.82042 -0.0016539271 -0.0017181358 -0.0023232375 -0.0009204079 -338.82042 0 1856600 -338.82042 -338.82042 -0.0063646707 -0.006533801 -0.006237363 -0.0063228483 -338.82042 0 1856700 -338.82042 -338.82042 -0.0036729037 -0.0048717582 -0.0047996411 -0.0013473119 -338.82042 0 1856800 -338.82042 -338.82042 1.0341053e-06 3.5112563e-06 3.3398344e-06 -3.7487749e-06 -338.82042 0 1856900 -338.82042 -338.82042 2.4833801e-07 1.3940312e-07 2.9688622e-07 3.0872467e-07 -338.82042 0 1857000 -338.82042 -338.82042 -1.7411541e-08 1.6807506e-08 -3.0688169e-08 -3.835396e-08 -338.82042 0 1857013 -338.82042 -338.82042 4.0629279e-08 3.796815e-08 1.279414e-08 7.1125548e-08 -338.82042 0 Loop time of 38.3644 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.819746657 -338.820424454 -338.820424454 Force two-norm initial, final = 0.544061 9.91742e-11 Force max component initial, final = 0.354745 8.44918e-11 Final line search alpha, max atom move = 1 8.44918e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.143 | 35.143 | 35.143 | 0.0 | 91.60 Neigh | 0.69784 | 0.69784 | 0.69784 | 0.0 | 1.82 Comm | 0.81897 | 0.81897 | 0.81897 | 0.0 | 2.13 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.0026479 | 0.0026479 | 0.0026479 | 0.0 | 0.01 Other | | 1.702 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857013 -338.87072 -338.87072 -62.842127 349.67551 -222.9611 -315.24079 -338.87072 0 1857100 -338.87156 -338.87156 -14.587592 -19.917255 25.615091 -49.460611 -338.87156 0 1857200 -338.87158 -338.87158 -0.15806432 3.0414845 -1.5174005 -1.998277 -338.87158 0 1857300 -338.87158 -338.87158 0.91564095 0.084342115 0.18673202 2.4758487 -338.87158 0 1857400 -338.87158 -338.87158 0.0033933735 -0.076695633 -0.15664402 0.24351978 -338.87158 0 1857500 -338.87158 -338.87158 -0.020304261 -0.0294342 -0.040221189 0.0087426067 -338.87158 0 1857600 -338.87158 -338.87158 -0.016648597 -0.015761472 -0.01780222 -0.016382098 -338.87158 0 1857668 -338.87158 -338.87158 0.0009358133 -0.00066107612 0.00017242063 0.0032960954 -338.87158 0 Loop time of 24.4656 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.870724707 -338.871576995 -338.871576995 Force two-norm initial, final = 0.628651 4.7471e-06 Force max component initial, final = 0.415311 3.91521e-06 Final line search alpha, max atom move = 1 3.91521e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.368 | 22.368 | 22.368 | 0.0 | 91.43 Neigh | 0.51634 | 0.51634 | 0.51634 | 0.0 | 2.11 Comm | 0.46143 | 0.46143 | 0.46143 | 0.0 | 1.89 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.01 Other | | 1.118 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76746 ave 76746 max 76746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76746 Ave neighs/atom = 661.603 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857668 -338.92133 -338.92133 -60.546796 385.41813 -258.15723 -308.90129 -338.92133 0 1857700 -338.92215 -338.92215 9.358288 -1.3241231 51.364965 -21.965978 -338.92215 0 1857800 -338.9222 -338.9222 1.2326878 6.6549964 0.49662928 -3.4535623 -338.9222 0 1857900 -338.9222 -338.9222 -0.84245981 0.52211395 0.83713473 -3.8866281 -338.9222 0 1858000 -338.9222 -338.9222 0.081375655 -0.02469885 0.20173272 0.067093095 -338.9222 0 1858100 -338.9222 -338.9222 0.017230259 0.027790566 -0.0046229838 0.028523196 -338.9222 0 1858200 -338.9222 -338.9222 0.01757805 0.039158397 0.035475101 -0.02189935 -338.9222 0 1858235 -338.9222 -338.9222 -0.0073448259 -0.00055887665 0.0041541133 -0.025629714 -338.9222 0 Loop time of 21.3832 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.921333184 -338.922202242 -338.922202242 Force two-norm initial, final = 0.670991 3.11634e-05 Force max component initial, final = 0.457721 3.04411e-05 Final line search alpha, max atom move = 1 3.04411e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.227 | 19.227 | 19.227 | 0.0 | 89.92 Neigh | 0.67495 | 0.67495 | 0.67495 | 0.0 | 3.16 Comm | 0.4609 | 0.4609 | 0.4609 | 0.0 | 2.16 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.01 Other | | 1.018 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858235 -338.96507 -338.96507 -52.982088 394.59 -285.96155 -267.57471 -338.96507 0 1858300 -338.96576 -338.96576 0.39997064 -3.437735 -2.3366807 6.9743277 -338.96576 0 1858400 -338.96577 -338.96577 0.048669082 -0.52599938 0.19357022 0.4784364 -338.96577 0 1858500 -338.96577 -338.96577 -0.11510365 0.24387921 -0.3671238 -0.22206636 -338.96577 0 1858600 -338.96577 -338.96577 -0.05755353 -0.05843271 -0.042611199 -0.071616681 -338.96577 0 1858700 -338.96577 -338.96577 0.046372303 0.034385268 0.0040971067 0.10063453 -338.96577 0 1858800 -338.96577 -338.96577 -0.0095138086 0.0060685713 0.01323153 -0.047841527 -338.96577 0 1858900 -338.96577 -338.96577 -0.003016116 -0.045712356 -0.012777608 0.049441616 -338.96577 0 1859000 -338.96577 -338.96577 0.0010272621 0.0014731648 0.00097745895 0.00063116251 -338.96577 0 1859100 -338.96577 -338.96577 3.602795e-06 2.1260239e-06 2.7059972e-06 5.9763641e-06 -338.96577 0 1859137 -338.96577 -338.96577 -2.136413e-06 4.6556713e-06 -8.2104132e-06 -2.854497e-06 -338.96577 0 Loop time of 33.3162 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.965070957 -338.965774913 -338.965774913 Force two-norm initial, final = 0.667019 1.2063e-08 Force max component initial, final = 0.468572 9.75188e-09 Final line search alpha, max atom move = 1 9.75188e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.957 | 30.957 | 30.957 | 0.0 | 92.92 Neigh | 0.32148 | 0.32148 | 0.32148 | 0.0 | 0.96 Comm | 0.56359 | 0.56359 | 0.56359 | 0.0 | 1.69 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 1.471 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859137 -338.99475 -338.99475 -35.793927 377.40011 -303.483 -181.29889 -338.99475 0 1859200 -338.99514 -338.99514 9.4575609 -0.53453522 7.4187756 21.488442 -338.99514 0 1859300 -338.99516 -338.99516 3.0746798 1.7840586 1.2909557 6.1490251 -338.99516 0 1859400 -338.99516 -338.99516 0.82326116 1.6937725 0.2363521 0.53965885 -338.99516 0 1859500 -338.99516 -338.99516 0.21002981 0.52150428 0.085732153 0.022853004 -338.99516 0 1859600 -338.99516 -338.99516 -0.13846463 -0.029560841 -0.15830605 -0.227527 -338.99516 0 1859700 -338.99516 -338.99516 -0.047955164 0.0047522983 -0.096213436 -0.052404355 -338.99516 0 1859800 -338.99516 -338.99516 -0.0083262548 -0.024113598 0.0085894746 -0.0094546415 -338.99516 0 1859900 -338.99516 -338.99516 1.9404613e-06 -1.9876481e-05 -1.7575836e-05 4.3273701e-05 -338.99516 0 1860000 -338.99516 -338.99516 -1.0693175e-08 -1.1665811e-07 1.3705519e-07 -5.2476613e-08 -338.99516 0 1860002 -338.99516 -338.99516 -1.1624045e-07 -1.0935718e-07 -1.43663e-07 -9.5701174e-08 -338.99516 0 Loop time of 32.3686 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.994747584 -338.995161145 -338.995161145 Force two-norm initial, final = 0.617497 2.50318e-10 Force max component initial, final = 0.448125 1.70632e-10 Final line search alpha, max atom move = 1 1.70632e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.813 | 29.813 | 29.813 | 0.0 | 92.10 Neigh | 0.61017 | 0.61017 | 0.61017 | 0.0 | 1.89 Comm | 0.44912 | 0.44912 | 0.44912 | 0.0 | 1.39 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.022758 | 0.022758 | 0.022758 | 0.0 | 0.07 Other | | 1.473 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860002 -339.00342 -339.00342 -11.354192 330.34075 -308.83909 -55.564234 -339.00342 0 1860100 -339.00358 -339.00358 -1.5676158 -0.90188681 -1.9803219 -1.8206388 -339.00358 0 1860200 -339.00358 -339.00358 -1.4379689 -1.4217776 -0.69703007 -2.1950991 -339.00358 0 1860300 -339.00358 -339.00358 0.92695466 1.0401663 0.46911993 1.2715777 -339.00358 0 1860400 -339.00358 -339.00358 -0.1939771 -0.0090105886 -0.24105431 -0.33186641 -339.00358 0 1860500 -339.00358 -339.00358 -0.11341071 -0.1977363 -0.048598032 -0.093897784 -339.00358 0 1860600 -339.00358 -339.00358 -0.014306083 -0.0077921941 -0.030922491 -0.004203563 -339.00358 0 1860645 -339.00358 -339.00358 0.077023705 0.078561895 0.088802874 0.063706347 -339.00358 0 Loop time of 23.8037 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.003423299 -339.003584817 -339.003584817 Force two-norm initial, final = 0.541516 0.000170257 Force max component initial, final = 0.392221 0.000105469 Final line search alpha, max atom move = 1 0.000105469 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.233 | 22.233 | 22.233 | 0.0 | 93.40 Neigh | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.64 Comm | 0.45176 | 0.45176 | 0.45176 | 0.0 | 1.90 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.09 Modify | 0.022011 | 0.022011 | 0.022011 | 0.0 | 0.09 Other | | 0.9231 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860645 -338.98546 -338.98546 23.471756 260.28589 -299.94128 110.07066 -338.98546 0 1860700 -338.98566 -338.98566 2.3663558 1.6890335 1.1894348 4.220599 -338.98566 0 1860800 -338.98566 -338.98566 -1.3725954 -0.78980094 0.82277399 -4.1507592 -338.98566 0 1860900 -338.98566 -338.98566 -1.1929336 -2.1656407 -1.7339268 0.32076659 -338.98566 0 1861000 -338.98567 -338.98567 -0.62790027 -0.46507954 -0.63762113 -0.78100015 -338.98567 0 1861100 -338.98567 -338.98567 -0.1360423 0.12740934 -0.33485665 -0.20067959 -338.98567 0 1861200 -338.98567 -338.98567 0.043990748 0.028449792 0.0014893432 0.10203311 -338.98567 0 1861300 -338.98567 -338.98567 -0.015003294 -0.016351552 -0.017726548 -0.010931782 -338.98567 0 1861400 -338.98567 -338.98567 -0.0013835485 -0.0012719842 -0.0047501173 0.0018714561 -338.98567 0 1861500 -338.98567 -338.98567 0.001376013 0.00196307 0.0034053674 -0.0012403985 -338.98567 0 1861600 -338.98567 -338.98567 -8.434832e-06 1.1878969e-05 -4.3879105e-05 6.6956398e-06 -338.98567 0 1861631 -338.98567 -338.98567 -8.0862629e-06 -3.5691818e-05 2.6446615e-06 8.7883681e-06 -338.98567 0 Loop time of 36.4702 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.985460972 -338.985665595 -338.985665595 Force two-norm initial, final = 0.491195 5.42622e-08 Force max component initial, final = 0.356122 4.23667e-08 Final line search alpha, max atom move = 1 4.23667e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.037 | 34.037 | 34.037 | 0.0 | 93.33 Neigh | 0.24185 | 0.24185 | 0.24185 | 0.0 | 0.66 Comm | 0.61317 | 0.61317 | 0.61317 | 0.0 | 1.68 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.06 Other | | 1.554 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1861631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861631 -338.9379 -338.9379 58.930784 164.0539 -281.26851 294.00695 -338.9379 0 1861700 -338.93863 -338.93863 -5.7742667 0.28416419 -2.6960744 -14.91089 -338.93863 0 1861800 -338.93864 -338.93864 -1.1869149 -1.287048 -1.4199613 -0.85373532 -338.93864 0 1861900 -338.93864 -338.93864 0.071338773 0.4600301 0.64877516 -0.89478895 -338.93864 0 1862000 -338.93864 -338.93864 0.26435959 0.22599924 0.24056225 0.32651729 -338.93864 0 1862100 -338.93864 -338.93864 -0.049212301 -0.042478888 -0.01890417 -0.086253845 -338.93864 0 1862200 -338.93864 -338.93864 0.04749456 0.073084387 0.031974415 0.037424878 -338.93864 0 1862300 -338.93864 -338.93864 -0.0097859186 -0.03335849 -0.047174983 0.051175718 -338.93864 0 1862400 -338.93864 -338.93864 2.6547914e-05 -0.00020841828 -0.00025004268 0.00053810471 -338.93864 0 1862500 -338.93864 -338.93864 -7.2524934e-07 -1.9692678e-07 1.2191031e-06 -3.1979244e-06 -338.93864 0 1862594 -338.93864 -338.93864 3.4685271e-09 4.5882543e-09 3.7247185e-09 2.0926084e-09 -338.93864 0 Loop time of 35.7697 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.937900525 -338.938641301 -338.938641301 Force two-norm initial, final = 0.531718 1.19183e-11 Force max component initial, final = 0.349082 5.44738e-12 Final line search alpha, max atom move = 1 5.44738e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.097 | 33.097 | 33.097 | 0.0 | 92.53 Neigh | 0.39693 | 0.39693 | 0.39693 | 0.0 | 1.11 Comm | 0.55477 | 0.55477 | 0.55477 | 0.0 | 1.55 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.01 Other | | 1.718 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862594 -338.86124 -338.86124 96.227688 58.975133 -251.62637 481.3343 -338.86124 0 1862600 -338.86239 -338.86239 0.14009488 27.361922 -5.0010929 -21.940544 -338.86239 0 1862700 -338.86302 -338.86302 -0.54796858 -0.39382982 -0.89840831 -0.35166762 -338.86302 0 1862800 -338.86303 -338.86303 -1.0190191 4.5029053 -1.9918894 -5.5680731 -338.86303 0 1862900 -338.86303 -338.86303 -0.056551302 -0.043411134 -0.071781167 -0.054461605 -338.86303 0 1863000 -338.86303 -338.86303 -0.005398961 -0.0011569336 -0.0066275915 -0.0084123578 -338.86303 0 1863035 -338.86303 -338.86303 0.0050644744 0.0083214564 -0.003641413 0.01051338 -338.86303 0 Loop time of 16.8987 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.861241 -338.863028765 -338.863028765 Force two-norm initial, final = 0.671237 1.96561e-05 Force max component initial, final = 0.571545 1.24817e-05 Final line search alpha, max atom move = 1 1.24817e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.138 | 15.138 | 15.138 | 0.0 | 89.58 Neigh | 0.7414 | 0.7414 | 0.7414 | 0.0 | 4.39 Comm | 0.25176 | 0.25176 | 0.25176 | 0.0 | 1.49 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.13 Other | | 0.7458 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 1863035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863035 -338.7594 -338.7594 127.26157 -51.761335 -216.97525 650.52129 -338.7594 0 1863100 -338.76245 -338.76245 -29.008106 -25.654148 -56.678293 -4.6918756 -338.76245 0 1863200 -338.76252 -338.76252 0.21214783 -0.33875242 1.4865785 -0.51138261 -338.76252 0 1863300 -338.76252 -338.76252 -2.0105768 -2.043493 -2.138419 -1.8498186 -338.76252 0 1863400 -338.76252 -338.76252 -0.4147524 -0.8088786 -0.29531352 -0.14006507 -338.76252 0 1863500 -338.76252 -338.76252 -0.0018858239 -0.0074158849 -0.0031969169 0.0049553301 -338.76252 0 1863563 -338.76252 -338.76252 0.0027998219 0.0028853811 0.0021372013 0.0033768833 -338.76252 0 Loop time of 20.1502 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.75939729 -338.762523261 -338.762523261 Force two-norm initial, final = 0.848827 7.3845e-06 Force max component initial, final = 0.772544 4.00944e-06 Final line search alpha, max atom move = 1 4.00944e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 90.17 Neigh | 0.71809 | 0.71809 | 0.71809 | 0.0 | 3.56 Comm | 0.40032 | 0.40032 | 0.40032 | 0.0 | 1.99 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 0.8611 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1863563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863563 -338.63877 -338.63877 154.6467 -147.35286 -180.48092 791.77388 -338.63877 0 1863600 -338.64293 -338.64293 -30.815548 -143.86959 -12.716008 64.138951 -338.64293 0 1863700 -338.6432 -338.6432 0.77767368 0.62328703 -0.090521381 1.8002554 -338.6432 0 1863800 -338.6432 -338.6432 0.60578748 -1.1218402 0.46473198 2.4744706 -338.6432 0 1863900 -338.6432 -338.6432 -0.13187128 0.25592381 -0.28712055 -0.3644171 -338.6432 0 1864000 -338.6432 -338.6432 0.12563936 0.3776553 0.20707506 -0.2078123 -338.6432 0 1864100 -338.6432 -338.6432 0.070571187 0.10187319 0.083844697 0.025995677 -338.6432 0 1864200 -338.6432 -338.6432 -0.021464217 -0.03898529 -0.048285135 0.022877773 -338.6432 0 1864300 -338.6432 -338.6432 1.3928478e-07 -0.00010815193 0.00043082657 -0.00032225678 -338.6432 0 1864400 -338.6432 -338.6432 -7.6252685e-08 3.1065892e-07 4.3433804e-07 -9.7375502e-07 -338.6432 0 1864446 -338.6432 -338.6432 2.6436885e-08 2.2568538e-08 3.663022e-08 2.0111897e-08 -338.6432 0 Loop time of 33.1005 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 = -338.638768949 -338.643199743 -338.643199743 Force two-norm initial, final = 1.01887 5.93917e-11 Force max component initial, final = 0.940462 4.35219e-11 Final line search alpha, max atom move = 1 4.35219e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.395 | 30.395 | 30.395 | 0.0 | 91.83 Neigh | 0.65032 | 0.65032 | 0.65032 | 0.0 | 1.96 Comm | 0.55315 | 0.55315 | 0.55315 | 0.0 | 1.67 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0023575 | 0.0023575 | 0.0023575 | 0.0 | 0.01 Other | | 1.499 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864446 -338.50697 -338.50697 170.8156 -226.20012 -144.97623 883.62314 -338.50697 0 1864500 -338.51204 -338.51204 41.145107 68.553026 48.102486 6.7798092 -338.51204 0 1864600 -338.5123 -338.5123 -1.9032851 -2.7954837 0.72215693 -3.6365285 -338.5123 0 1864700 -338.51231 -338.51231 -0.068690267 0.58526386 -1.6652542 0.87391952 -338.51231 0 1864800 -338.51231 -338.51231 0.0036428265 0.03171801 -0.033893705 0.013104174 -338.51231 0 1864900 -338.51231 -338.51231 -0.1080928 -0.12345342 -0.33489988 0.13407489 -338.51231 0 1865000 -338.51231 -338.51231 -0.031970788 0.10184354 -0.022937885 -0.17481802 -338.51231 0 1865067 -338.51231 -338.51231 0.033451092 -0.0090940008 0.015935306 0.093511972 -338.51231 0 Loop time of 23.9817 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.506969163 -338.512309103 -338.512309103 Force two-norm initial, final = 1.13944 0.000133341 Force max component initial, final = 1.0498 0.00011107 Final line search alpha, max atom move = 1 0.00011107 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.319 | 21.319 | 21.319 | 0.0 | 88.90 Neigh | 1.1803 | 1.1803 | 1.1803 | 0.0 | 4.92 Comm | 0.31892 | 0.31892 | 0.31892 | 0.0 | 1.33 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 1.161 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 Neighbor list builds = 103 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 : 1865067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865067 -338.37147 -338.37147 178.00934 -279.39217 -113.04086 926.46104 -338.37147 0 1865100 -338.37674 -338.37674 -22.55768 3.5774192 -27.71389 -43.536568 -338.37674 0 1865200 -338.37716 -338.37716 0.061838601 -0.12829254 -4.3462776 4.6600859 -338.37716 0 1865300 -338.37717 -338.37717 2.4290096 1.6658572 3.081633 2.5395387 -338.37717 0 1865400 -338.37717 -338.37717 0.31567679 -0.23944075 0.53148015 0.65499098 -338.37717 0 1865500 -338.37717 -338.37717 -0.9080645 -0.26464618 -1.4027012 -1.0568461 -338.37717 0 1865600 -338.37717 -338.37717 0.47284447 0.46896437 0.64329552 0.30627353 -338.37717 0 1865700 -338.37717 -338.37717 0.14011273 0.055925551 0.10173236 0.26268028 -338.37717 0 1865800 -338.37717 -338.37717 0.0031598828 -0.0058831814 0.014923956 0.00043887404 -338.37717 0 1865900 -338.37717 -338.37717 0.00059067772 0.00035512786 0.00082765175 0.00058925354 -338.37717 0 1866000 -338.37717 -338.37717 0.00050122588 0.00011288593 0.00088624057 0.00050455115 -338.37717 0 1866100 -338.37717 -338.37717 5.0381778e-05 3.4675288e-05 6.6289232e-05 5.0180813e-05 -338.37717 0 1866200 -338.37717 -338.37717 -1.1556729e-08 -9.0174837e-09 -1.1922437e-08 -1.3730267e-08 -338.37717 0 1866272 -338.37717 -338.37717 1.3919596e-10 4.0479113e-08 -1.2775802e-08 -2.7285723e-08 -338.37717 0 Loop time of 44.9647 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.371472443 -338.377168765 -338.377168765 Force two-norm initial, final = 1.20104 6.27977e-11 Force max component initial, final = 1.10098 4.81299e-11 Final line search alpha, max atom move = 1 4.81299e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.227 | 41.227 | 41.227 | 0.0 | 91.69 Neigh | 0.87401 | 0.87401 | 0.87401 | 0.0 | 1.94 Comm | 0.74151 | 0.74151 | 0.74151 | 0.0 | 1.65 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.00 Modify | 0.0031302 | 0.0031302 | 0.0031302 | 0.0 | 0.01 Other | | 2.119 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76574 ave 76574 max 76574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76574 Ave neighs/atom = 660.121 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 : 1866272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866272 -338.2389 -338.2389 176.27952 -309.63069 -86.873339 925.34259 -338.2389 0 1866300 -338.24399 -338.24399 -8.5383195 11.981001 -12.439829 -25.156131 -338.24399 0 1866400 -338.24439 -338.24439 -4.1854973 -4.7254891 2.5743659 -10.405369 -338.24439 0 1866500 -338.2444 -338.2444 -0.19908492 -0.112559 -0.96492462 0.48022885 -338.2444 0 1866600 -338.2444 -338.2444 -0.039657869 -0.47192004 0.33586859 0.017077848 -338.2444 0 1866700 -338.2444 -338.2444 0.1116352 -0.14235782 -0.14227611 0.61953953 -338.2444 0 1866800 -338.2444 -338.2444 -0.02100439 -0.020848321 0.023807483 -0.065972333 -338.2444 0 1866900 -338.2444 -338.2444 0.064911982 0.16233868 0.061954983 -0.029557714 -338.2444 0 1867000 -338.2444 -338.2444 0.077855379 0.032637945 0.13722985 0.063698341 -338.2444 0 1867022 -338.2444 -338.2444 5.4028738e-05 -0.00079157645 0.005856912 -0.0049032493 -338.2444 0 Loop time of 28.368 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.23889913 -338.244402172 -338.244402172 Force two-norm initial, final = 1.20646 1.83999e-05 Force max component initial, final = 1.09995 6.96372e-06 Final line search alpha, max atom move = 1 6.96372e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.433 | 25.433 | 25.433 | 0.0 | 89.65 Neigh | 0.97349 | 0.97349 | 0.97349 | 0.0 | 3.43 Comm | 0.64743 | 0.64743 | 0.64743 | 0.0 | 2.28 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.06 Other | | 1.295 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867022 -338.11472 -338.11472 166.37678 -317.01824 -64.741099 880.88968 -338.11472 0 1867100 -338.11949 -338.11949 -10.974786 -22.09717 -7.7700556 -3.057132 -338.11949 0 1867200 -338.11958 -338.11958 0.22196918 -0.094079282 0.61726643 0.14272038 -338.11958 0 1867300 -338.11959 -338.11959 0.21829957 0.41263851 0.55851034 -0.31625015 -338.11959 0 1867400 -338.11959 -338.11959 0.26374103 -0.73631662 0.60990479 0.91763492 -338.11959 0 1867500 -338.11959 -338.11959 0.029367364 0.036620642 0.052348152 -0.00086670328 -338.11959 0 1867600 -338.11959 -338.11959 -2.6341161e-05 -0.0039684326 -0.0053157824 0.0092051916 -338.11959 0 1867675 -338.11959 -338.11959 -0.0019121043 -0.0020616571 -0.0032952754 -0.00037938039 -338.11959 0 Loop time of 24.9531 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 = -338.114721795 -338.119586678 -338.119586678 Force two-norm initial, final = 1.15481 4.81705e-06 Force max component initial, final = 1.04741 3.91902e-06 Final line search alpha, max atom move = 1 3.91902e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.555 | 22.555 | 22.555 | 0.0 | 90.39 Neigh | 0.86909 | 0.86909 | 0.86909 | 0.0 | 3.48 Comm | 0.41349 | 0.41349 | 0.41349 | 0.0 | 1.66 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 1.114 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1867675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867675 -338.00313 -338.00313 151.7711 -302.63162 -46.044607 803.98953 -338.00313 0 1867700 -338.00675 -338.00675 -2.2704292 6.8030355 -3.8501063 -9.7642168 -338.00675 0 1867800 -338.00708 -338.00708 1.9565901 0.16078577 2.4174035 3.291581 -338.00708 0 1867900 -338.00709 -338.00709 1.5578485 -0.46288407 3.3293979 1.8070315 -338.00709 0 1868000 -338.00709 -338.00709 0.19626785 -0.12804423 0.39718392 0.31966385 -338.00709 0 1868100 -338.00709 -338.00709 -3.126926e-05 -0.00086138161 -0.00076213139 0.0015297052 -338.00709 0 1868200 -338.00709 -338.00709 6.9958123e-07 1.0565558e-06 3.1631447e-07 7.2587337e-07 -338.00709 0 1868276 -338.00709 -338.00709 -4.2938896e-08 -3.2859052e-08 7.352506e-09 -1.0331014e-07 -338.00709 0 Loop time of 23.0455 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.003128406 -338.0070891 -338.0070891 Force two-norm initial, final = 1.05787 1.31411e-10 Force max component initial, final = 0.956236 1.22855e-10 Final line search alpha, max atom move = 1 1.22855e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 89.31 Neigh | 0.9832 | 0.9832 | 0.9832 | 0.0 | 4.27 Comm | 0.50277 | 0.50277 | 0.50277 | 0.0 | 2.18 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.042401 | 0.042401 | 0.042401 | 0.0 | 0.18 Other | | 0.9349 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1868276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868276 -337.90728 -337.90728 129.85321 -272.01669 -33.299947 694.87627 -337.90728 0 1868300 -337.90995 -337.90995 -7.029451 -16.218397 6.3634764 -11.233432 -337.90995 0 1868400 -337.9102 -337.9102 -4.6391557 0.065631525 -10.669202 -3.3138965 -337.9102 0 1868500 -337.91021 -337.91021 -1.2861438 -1.0416044 -2.5275474 -0.28927955 -337.91021 0 1868600 -337.91021 -337.91021 -0.40700271 0.28259672 -0.58817235 -0.91543251 -337.91021 0 1868700 -337.91021 -337.91021 -0.060903329 -0.085739096 0.10195918 -0.19893007 -337.91021 0 1868800 -337.91021 -337.91021 0.0084529714 -0.079931672 0.04321939 0.062071196 -337.91021 0 1868900 -337.91021 -337.91021 -0.0360563 -0.098048133 -0.044230568 0.034109801 -337.91021 0 1869000 -337.91021 -337.91021 -0.0018199911 -0.0019986787 0.0045730861 -0.0080343807 -337.91021 0 1869100 -337.91021 -337.91021 0.0016242667 -0.0051531688 -0.00097912942 0.011005098 -337.91021 0 1869200 -337.91021 -337.91021 -1.5372759e-06 9.0988939e-05 0.00015584737 -0.00025144813 -337.91021 0 1869252 -337.91021 -337.91021 6.5674941e-05 6.2825841e-05 3.4730726e-05 9.9468256e-05 -337.91021 0 Loop time of 36.6874 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.907284457 -337.91021474 -337.91021474 Force two-norm initial, final = 0.918231 1.46404e-07 Force max component initial, final = 0.826674 1.1832e-07 Final line search alpha, max atom move = 1 1.1832e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.498 | 33.498 | 33.498 | 0.0 | 91.31 Neigh | 0.80397 | 0.80397 | 0.80397 | 0.0 | 2.19 Comm | 0.517 | 0.517 | 0.517 | 0.0 | 1.41 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 0.01 Other | | 1.865 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869252 -337.82939 -337.82939 105.35117 -228.5973 -23.04642 567.69724 -337.82939 0 1869300 -337.83128 -337.83128 1.2952848 7.3402061 -5.614147 2.1597953 -337.83128 0 1869400 -337.83134 -337.83134 -2.7194639 -1.3656798 -3.3709756 -3.4217361 -337.83134 0 1869500 -337.83134 -337.83134 -0.75874359 -0.99077026 -1.0736939 -0.21176659 -337.83134 0 1869600 -337.83134 -337.83134 -0.081511236 -0.046945001 0.0049286915 -0.2025174 -337.83134 0 1869700 -337.83134 -337.83134 0.15935519 0.12060798 0.43117221 -0.073714611 -337.83134 0 1869800 -337.83134 -337.83134 -0.044214734 -0.055528094 -0.071765301 -0.0053508054 -337.83134 0 1869900 -337.83134 -337.83134 0.0033187043 -0.0037431029 0.0028971519 0.010802064 -337.83134 0 1870000 -337.83134 -337.83134 -8.1743302e-05 8.6206914e-05 -0.00022079667 -0.00011064015 -337.83134 0 1870100 -337.83134 -337.83134 -1.2833802e-07 -7.1730382e-08 -2.2332085e-07 -8.996284e-08 -337.83134 0 1870141 -337.83134 -337.83134 2.0787984e-09 -6.3862823e-09 1.0888376e-08 1.7343014e-09 -337.83134 0 Loop time of 33.0036 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.829394871 -337.831335668 -337.831335668 Force two-norm initial, final = 0.752616 2.0748e-11 Force max component initial, final = 0.675525 1.29582e-11 Final line search alpha, max atom move = 1 1.29582e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.296 | 30.296 | 30.296 | 0.0 | 91.80 Neigh | 0.5611 | 0.5611 | 0.5611 | 0.0 | 1.70 Comm | 0.78464 | 0.78464 | 0.78464 | 0.0 | 2.38 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.06 Other | | 1.343 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870141 -337.77103 -337.77103 79.454505 -174.33415 -14.912782 427.61045 -337.77103 0 1870200 -337.77208 -337.77208 16.814562 -0.082702694 26.08251 24.443878 -337.77208 0 1870300 -337.77213 -337.77213 -2.9169745 -2.4900653 -4.7514071 -1.5094512 -337.77213 0 1870400 -337.77213 -337.77213 0.10056915 0.13506963 0.10975147 0.056886356 -337.77213 0 1870500 -337.77213 -337.77213 -0.045263925 -0.017819197 -0.071034094 -0.046938483 -337.77213 0 1870600 -337.77213 -337.77213 0.088577527 -0.045372188 0.37509634 -0.063991571 -337.77213 0 1870700 -337.77213 -337.77213 0.01982873 0.0083077064 0.02856225 0.022616235 -337.77213 0 1870800 -337.77213 -337.77213 -0.0053833919 -0.00021307308 0.0010540301 -0.016991133 -337.77213 0 1870900 -337.77213 -337.77213 0.004273245 0.0085901825 0.0076595325 -0.00342998 -337.77213 0 1871000 -337.77213 -337.77213 0.0041802643 0.0081351773 0.0079694135 -0.0035637978 -337.77213 0 1871100 -337.77213 -337.77213 0.001148198 0.0011287179 0.0011369219 0.0011789543 -337.77213 0 1871200 -337.77213 -337.77213 9.7948398e-07 0.00036854398 -0.00037354814 7.9426098e-06 -337.77213 0 1871271 -337.77213 -337.77213 -4.4189558e-07 -7.0266084e-07 -1.9722287e-07 -4.2580304e-07 -337.77213 0 Loop time of 42.2254 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.771030416 -337.772127067 -337.772127067 Force two-norm initial, final = 0.567666 1.03246e-09 Force max component initial, final = 0.508926 8.36494e-10 Final line search alpha, max atom move = 1 8.36494e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.571 | 38.571 | 38.571 | 0.0 | 91.35 Neigh | 0.92796 | 0.92796 | 0.92796 | 0.0 | 2.20 Comm | 0.85242 | 0.85242 | 0.85242 | 0.0 | 2.02 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.00 Modify | 0.023336 | 0.023336 | 0.023336 | 0.0 | 0.06 Other | | 1.85 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871271 -337.73324 -337.73324 50.731776 -115.95337 -8.4468389 276.59553 -337.73324 0 1871300 -337.73367 -337.73367 22.362179 -25.398692 44.395667 48.089563 -337.73367 0 1871400 -337.7337 -337.7337 0.080360482 0.71184233 0.16313907 -0.63389996 -337.7337 0 1871500 -337.7337 -337.7337 1.3159268 1.2983155 1.3845152 1.2649497 -337.7337 0 1871600 -337.7337 -337.7337 0.064564247 0.041774207 0.12420903 0.027709504 -337.7337 0 1871700 -337.7337 -337.7337 0.015162143 0.00085755109 0.019869717 0.024759162 -337.7337 0 1871800 -337.7337 -337.7337 0.0093055542 0.015568451 0.016073982 -0.0037257711 -337.7337 0 1871900 -337.7337 -337.7337 -0.00056907325 0.0070005669 -0.0094407843 0.00073299771 -337.7337 0 1872000 -337.7337 -337.7337 -0.0052555043 -0.00090561547 -0.00067082164 -0.014190076 -337.7337 0 1872100 -337.7337 -337.7337 0.00025939639 0.00037342502 0.00034113336 6.3630784e-05 -337.7337 0 1872200 -337.7337 -337.7337 -1.6182945e-06 -1.1848585e-06 -1.2623898e-06 -2.4076351e-06 -337.7337 0 1872300 -337.7337 -337.7337 3.7843429e-07 -6.2596274e-08 6.3322457e-08 1.1345767e-06 -337.7337 0 1872400 -337.7337 -337.7337 -6.4508763e-08 -4.828093e-08 -3.2521796e-08 -1.1272356e-07 -337.7337 0 1872480 -337.7337 -337.7337 -1.9034941e-09 -4.5539657e-09 1.5426571e-09 -2.6991737e-09 -337.7337 0 Loop time of 44.5642 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.733235982 -337.733702878 -337.733702878 Force two-norm initial, final = 0.368726 7.71567e-12 Force max component initial, final = 0.329241 5.42165e-12 Final line search alpha, max atom move = 1 5.42165e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.31 | 41.31 | 41.31 | 0.0 | 92.70 Neigh | 0.50589 | 0.50589 | 0.50589 | 0.0 | 1.14 Comm | 0.68135 | 0.68135 | 0.68135 | 0.0 | 1.53 Output | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.00 Modify | 0.023548 | 0.023548 | 0.023548 | 0.0 | 0.05 Other | | 2.043 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1872480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872480 -337.71662 -337.71662 21.821439 -51.726036 -3.5915719 120.78192 -337.71662 0 1872500 -337.7167 -337.7167 -5.4805601 2.631267 -3.3542973 -15.71865 -337.7167 0 1872600 -337.71672 -337.71672 0.74216237 1.0445416 0.58426344 0.59768207 -337.71672 0 1872700 -337.71672 -337.71672 -0.11248903 -0.26751476 -0.21476761 0.14481527 -337.71672 0 1872800 -337.71672 -337.71672 0.068691004 0.068400782 0.16287805 -0.025205819 -337.71672 0 1872900 -337.71672 -337.71672 -0.099989287 -0.02911906 -0.14797334 -0.12287546 -337.71672 0 1873000 -337.71672 -337.71672 0.015496377 -0.027521824 0.10167787 -0.02766691 -337.71672 0 1873100 -337.71672 -337.71672 -0.013491691 -0.0091207892 -0.04440097 0.013046687 -337.71672 0 1873200 -337.71672 -337.71672 -0.0037487682 -0.019638776 0.00045915942 0.0079333125 -337.71672 0 1873300 -337.71672 -337.71672 0.0022826326 0.0023486093 0.0047831806 -0.00028389215 -337.71672 0 1873400 -337.71672 -337.71672 -0.0001466208 -0.00016724769 -0.0003618528 8.9238089e-05 -337.71672 0 1873500 -337.71672 -337.71672 3.2257822e-05 6.0460537e-05 9.7868181e-05 -6.1555253e-05 -337.71672 0 1873600 -337.71672 -337.71672 -3.8711126e-08 4.703284e-07 -1.6383472e-07 -4.2262705e-07 -337.71672 0 1873700 -337.71672 -337.71672 -2.3231003e-08 -4.8863353e-08 2.5710724e-08 -4.6540379e-08 -337.71672 0 1873800 -337.71672 -337.71672 1.5141643e-09 2.4666704e-09 4.4428504e-10 1.6315375e-09 -337.71672 0 1873820 -337.71672 -337.71672 5.1511691e-10 1.9304584e-09 6.4607031e-10 -1.031178e-09 -337.71672 0 Loop time of 49.0003 on 1 procs for 1340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.716618141 -337.716717423 -337.716717423 Force two-norm initial, final = 0.162088 3.35106e-12 Force max component initial, final = 0.143784 2.29827e-12 Final line search alpha, max atom move = 1 2.29827e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.999 | 45.999 | 45.999 | 0.0 | 93.88 Neigh | 0.1407 | 0.1407 | 0.1407 | 0.0 | 0.29 Comm | 0.61354 | 0.61354 | 0.61354 | 0.0 | 1.25 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.05 Other | | 2.222 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 1873820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873820 -337.72143 -337.72143 -7.4405274 11.793027 0.62939856 -34.744007 -337.72143 0 1873900 -337.72144 -337.72144 0.19554579 2.9790227 -1.6808033 -0.71158213 -337.72144 0 1874000 -337.72144 -337.72144 -0.37276902 1.0414754 -2.0190346 -0.14074786 -337.72144 0 1874100 -337.72144 -337.72144 -0.64257959 -0.16438144 -1.2152248 -0.54813258 -337.72144 0 1874200 -337.72144 -337.72144 0.0077541415 0.29310577 0.25058414 -0.52042748 -337.72144 0 1874300 -337.72144 -337.72144 -0.0097376627 -0.020947738 -0.010008298 0.0017430483 -337.72144 0 1874374 -337.72144 -337.72144 -0.0017514751 0.012119402 -0.014778321 -0.0025955066 -337.72144 0 Loop time of 20.4217 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.721425618 -337.721443824 -337.721443824 Force two-norm initial, final = 0.0472474 2.3356e-05 Force max component initial, final = 0.0413625 1.75933e-05 Final line search alpha, max atom move = 1 1.75933e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 93.02 Neigh | 0.099356 | 0.099356 | 0.099356 | 0.0 | 0.49 Comm | 0.43462 | 0.43462 | 0.43462 | 0.0 | 2.13 Output | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.10 Modify | 0.042257 | 0.042257 | 0.042257 | 0.0 | 0.21 Other | | 0.8276 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76330 ave 76330 max 76330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76330 Ave neighs/atom = 658.017 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 : 1874374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874374 -337.7476 -337.7476 -35.2814 75.630008 5.993937 -187.46815 -337.7476 0 1874400 -337.7478 -337.7478 -3.5953675 3.8586821 -12.159142 -2.4856428 -337.7478 0 1874500 -337.74782 -337.74782 0.3077077 -2.7811225 1.2178285 2.4864171 -337.74782 0 1874600 -337.74782 -337.74782 0.812696 0.45591458 1.5857399 0.39643349 -337.74782 0 1874700 -337.74782 -337.74782 -0.83593657 -1.033792 0.074453438 -1.5484711 -337.74782 0 1874800 -337.74783 -337.74783 0.14257429 0.17732929 0.076310112 0.17408348 -337.74783 0 1874900 -337.74783 -337.74783 0.086165945 -0.048834885 0.040586183 0.26674654 -337.74783 0 1875000 -337.74783 -337.74783 -0.0041886376 0.072739311 -0.036132774 -0.04917245 -337.74783 0 1875100 -337.74783 -337.74783 0.033914553 0.045858399 0.042123626 0.013761635 -337.74783 0 1875149 -337.74783 -337.74783 0.012726446 0.010597692 0.021919866 0.0056617812 -337.74783 0 Loop time of 28.8094 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.747602006 -337.747825055 -337.747825055 Force two-norm initial, final = 0.248762 3.72413e-05 Force max component initial, final = 0.223177 2.6094e-05 Final line search alpha, max atom move = 1 2.6094e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.719 | 26.719 | 26.719 | 0.0 | 92.75 Neigh | 0.43521 | 0.43521 | 0.43521 | 0.0 | 1.51 Comm | 0.45805 | 0.45805 | 0.45805 | 0.0 | 1.59 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 1.194 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 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 : 1875149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875149 -337.79473 -337.79473 -61.846722 137.35075 11.738648 -334.62956 -337.79473 0 1875200 -337.79539 -337.79539 -4.2233246 -7.2471456 3.1224215 -8.5452498 -337.79539 0 1875300 -337.79542 -337.79542 -5.1921047 -3.5302073 -5.2893068 -6.7567998 -337.79542 0 1875400 -337.79542 -337.79542 -0.01751446 -0.16874733 0.47835456 -0.36215061 -337.79542 0 1875500 -337.79542 -337.79542 0.10274337 -0.020599864 -0.09807739 0.42690735 -337.79542 0 1875600 -337.79542 -337.79542 0.18055606 0.090934903 0.13467128 0.31606199 -337.79542 0 1875700 -337.79542 -337.79542 0.15969039 0.21029347 0.019263933 0.24951378 -337.79542 0 1875800 -337.79542 -337.79542 0.007804195 0.093894608 -0.0098039401 -0.060678083 -337.79542 0 1875900 -337.79542 -337.79542 0.012568715 0.0057959996 0.028243788 0.0036663563 -337.79542 0 1876000 -337.79542 -337.79542 0.027372733 0.019835515 0.049326065 0.01295662 -337.79542 0 1876100 -337.79542 -337.79542 0.00043581539 -0.00010581209 -0.00011062117 0.0015238794 -337.79542 0 1876200 -337.79542 -337.79542 2.2260396e-05 -2.6572045e-05 7.2005658e-05 2.1347576e-05 -337.79542 0 1876300 -337.79542 -337.79542 1.9938074e-08 -9.6237095e-08 6.6318501e-08 8.9732815e-08 -337.79542 0 1876377 -337.79542 -337.79542 4.0042172e-10 -1.0047215e-09 2.894123e-09 -6.8813627e-10 -337.79542 0 Loop time of 45.5778 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.794726685 -337.795423246 -337.795423246 Force two-norm initial, final = 0.444659 4.87342e-12 Force max component initial, final = 0.398343 3.44489e-12 Final line search alpha, max atom move = 1 3.44489e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.811 | 41.811 | 41.811 | 0.0 | 91.74 Neigh | 0.88038 | 0.88038 | 0.88038 | 0.0 | 1.93 Comm | 0.69901 | 0.69901 | 0.69901 | 0.0 | 1.53 Output | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.00 Modify | 0.023567 | 0.023567 | 0.023567 | 0.0 | 0.05 Other | | 2.163 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76398 ave 76398 max 76398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76398 Ave neighs/atom = 658.603 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876377 -337.862 -337.862 -87.006797 192.29262 18.810818 -472.12383 -337.862 0 1876400 -337.86318 -337.86318 -93.470254 -87.126657 -84.786854 -108.49725 -337.86318 0 1876500 -337.86337 -337.86337 -1.282252 -0.78209739 -16.590377 13.525719 -337.86337 0 1876600 -337.8634 -337.8634 -3.302542 -3.2146836 -5.9728651 -0.72007712 -337.8634 0 1876700 -337.8634 -337.8634 0.61078956 0.73375188 1.5344342 -0.43581735 -337.8634 0 1876800 -337.8634 -337.8634 -0.31149068 -1.3348846 0.12099665 0.27941588 -337.8634 0 1876900 -337.8634 -337.8634 -0.30197096 -0.43968565 0.15904805 -0.62527528 -337.8634 0 1877000 -337.8634 -337.8634 -0.12081231 -0.071235056 0.060636484 -0.35183835 -337.8634 0 1877100 -337.8634 -337.8634 0.072996253 0.11260984 0.059252168 0.047126756 -337.8634 0 1877200 -337.8634 -337.8634 0.022217102 0.029339108 0.012095252 0.025216946 -337.8634 0 1877300 -337.8634 -337.8634 -0.010766262 -0.0045123576 -0.017186805 -0.010599624 -337.8634 0 1877400 -337.8634 -337.8634 -0.0026306976 -0.0045398351 0.0012045135 -0.0045567712 -337.8634 0 1877500 -337.8634 -337.8634 0.00056342353 0.0008800477 0.00026230026 0.00054792261 -337.8634 0 1877598 -337.8634 -337.8634 -9.2833411e-09 1.322982e-07 1.1530292e-07 -2.7545114e-07 -337.8634 0 Loop time of 46.5544 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.861996367 -337.863396795 -337.863396795 Force two-norm initial, final = 0.626734 4.38373e-10 Force max component initial, final = 0.561951 3.27885e-10 Final line search alpha, max atom move = 1 3.27885e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42 | 42 | 42 | 0.0 | 90.22 Neigh | 1.7827 | 1.7827 | 1.7827 | 0.0 | 3.83 Comm | 0.7461 | 0.7461 | 0.7461 | 0.0 | 1.60 Output | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.00 Modify | 0.0032344 | 0.0032344 | 0.0032344 | 0.0 | 0.01 Other | | 2.022 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 188 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877598 -337.94814 -337.94814 -109.67731 238.89376 27.705675 -595.63138 -337.94814 0 1877600 -337.94837 -337.94837 -127.40761 -193.14619 -142.90865 -46.167989 -337.94837 0 1877700 -337.95036 -337.95036 -22.596861 -14.088964 -58.318333 4.616715 -337.95036 0 1877800 -337.95041 -337.95041 0.25290202 -0.81439405 3.2166421 -1.643542 -337.95041 0 1877900 -337.95041 -337.95041 0.67106418 0.73556892 0.26744218 1.0101815 -337.95041 0 1878000 -337.95041 -337.95041 -0.0010408186 -0.39096907 -0.020055352 0.40790197 -337.95041 0 1878100 -337.95041 -337.95041 -0.04098435 -0.01370429 -0.0042095149 -0.10503924 -337.95041 0 1878200 -337.95041 -337.95041 0.066000451 0.15004036 0.023185586 0.024775408 -337.95041 0 1878300 -337.95041 -337.95041 0.0020265618 0.0024154294 0.0012840062 0.0023802496 -337.95041 0 1878330 -337.95041 -337.95041 -0.00012078872 0.00025076072 -0.00085988211 0.00024675521 -337.95041 0 Loop time of 27.8449 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.948139405 -337.950411103 -337.950411103 Force two-norm initial, final = 0.789377 1.66521e-06 Force max component initial, final = 0.708843 1.02318e-06 Final line search alpha, max atom move = 1 1.02318e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.893 | 24.893 | 24.893 | 0.0 | 89.40 Neigh | 1.2703 | 1.2703 | 1.2703 | 0.0 | 4.56 Comm | 0.50622 | 0.50622 | 0.50622 | 0.0 | 1.82 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Other | | 1.173 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1878330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878330 -338.05126 -338.05126 -132.16941 271.74903 37.376411 -705.63366 -338.05126 0 1878400 -338.05443 -338.05443 -1.2928255 1.5579563 1.5946177 -7.0310507 -338.05443 0 1878500 -338.0545 -338.0545 -0.57454138 -9.4150181 5.8399604 1.8514335 -338.0545 0 1878600 -338.0545 -338.0545 -0.39970425 1.1483209 -0.11993078 -2.2275028 -338.0545 0 1878700 -338.0545 -338.0545 0.58699475 0.50750804 0.74260769 0.51086853 -338.0545 0 1878800 -338.0545 -338.0545 0.11398973 0.072570549 0.23453997 0.034858664 -338.0545 0 1878900 -338.0545 -338.0545 -0.059928859 -0.10078799 -0.0054001362 -0.073598455 -338.0545 0 1879000 -338.0545 -338.0545 -0.013582651 -0.034105662 -0.033699911 0.027057621 -338.0545 0 1879100 -338.0545 -338.0545 -0.011324789 -0.0088908321 -0.013094763 -0.01198877 -338.0545 0 1879200 -338.0545 -338.0545 0.011728715 0.011411089 0.018835675 0.0049393814 -338.0545 0 1879300 -338.0545 -338.0545 0.0051470512 0.0065611831 0.0062544281 0.0026255423 -338.0545 0 1879400 -338.0545 -338.0545 -0.00011118952 -9.2578141e-05 -9.5947449e-05 -0.00014504296 -338.0545 0 1879500 -338.0545 -338.0545 0.00030357675 3.846602e-05 3.0292949e-05 0.0008419713 -338.0545 0 1879600 -338.0545 -338.0545 8.1609219e-05 0.00016803052 -0.00010851404 0.00018531118 -338.0545 0 1879700 -338.0545 -338.0545 3.8401669e-05 3.679187e-05 2.9714789e-05 4.8698347e-05 -338.0545 0 1879724 -338.0545 -338.0545 9.863159e-05 4.5271061e-05 3.5275084e-05 0.00021534863 -338.0545 0 Loop time of 51.5611 on 1 procs for 1394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.051257452 -338.054497719 -338.054497719 Force two-norm initial, final = 0.930545 4.84908e-07 Force max component initial, final = 0.839582 2.56262e-07 Final line search alpha, max atom move = 1 2.56262e-07 Iterations, force evaluations = 1394 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.63 | 47.63 | 47.63 | 0.0 | 92.38 Neigh | 0.79832 | 0.79832 | 0.79832 | 0.0 | 1.55 Comm | 0.83195 | 0.83195 | 0.83195 | 0.0 | 1.61 Output | 0.04162 | 0.04162 | 0.04162 | 0.0 | 0.08 Modify | 0.0035896 | 0.0035896 | 0.0035896 | 0.0 | 0.01 Other | | 2.256 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1879724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879724 -338.16877 -338.16877 -147.39182 294.97608 51.967836 -789.11936 -338.16877 0 1879800 -338.1728 -338.1728 -11.595067 -20.615155 9.904966 -24.075012 -338.1728 0 1879900 -338.17293 -338.17293 2.9922094 3.499853 0.62628342 4.8504917 -338.17293 0 1880000 -338.17293 -338.17293 1.6896109 2.5266192 0.64519662 1.8970168 -338.17293 0 1880100 -338.17293 -338.17293 0.16271646 0.0067155277 0.25700793 0.22442591 -338.17293 0 1880200 -338.17293 -338.17293 0.037687556 0.003915588 0.19679557 -0.087648488 -338.17293 0 1880300 -338.17293 -338.17293 -0.030251173 -0.043575074 -0.011404106 -0.035774339 -338.17293 0 1880400 -338.17293 -338.17293 -0.15198478 -0.26620643 -0.11949628 -0.070251641 -338.17293 0 1880500 -338.17293 -338.17293 -0.00040642004 0.0012233354 -0.00064202487 -0.0018005707 -338.17293 0 1880600 -338.17293 -338.17293 -0.0001449797 -9.8306377e-05 -0.00015959051 -0.00017704221 -338.17293 0 1880700 -338.17293 -338.17293 -2.5068087e-07 5.3619531e-07 5.7158678e-07 -1.8598247e-06 -338.17293 0 1880800 -338.17293 -338.17293 3.8424147e-09 1.7790474e-09 2.78465e-09 6.9635467e-09 -338.17293 0 1880900 -338.17293 -338.17293 2.0328985e-09 5.5100853e-09 -8.3029139e-10 1.4189015e-09 -338.17293 0 1880952 -338.17293 -338.17293 -1.2318569e-09 -1.1486426e-09 -1.007783e-09 -1.5391451e-09 -338.17293 0 Loop time of 46.152 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.168773364 -338.172933762 -338.172933762 Force two-norm initial, final = 1.03794 3.57221e-12 Force max component initial, final = 0.938689 1.83118e-12 Final line search alpha, max atom move = 1 1.83118e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.82 | 41.82 | 41.82 | 0.0 | 90.61 Neigh | 1.4898 | 1.4898 | 1.4898 | 0.0 | 3.23 Comm | 0.66641 | 0.66641 | 0.66641 | 0.0 | 1.44 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.00 Modify | 0.019567 | 0.019567 | 0.019567 | 0.0 | 0.04 Other | | 2.155 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 132 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 : 1880952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880952 -338.29702 -338.29702 -161.88663 294.24617 68.835535 -848.74159 -338.29702 0 1881000 -338.30153 -338.30153 35.34447 28.709271 6.4964429 70.827696 -338.30153 0 1881100 -338.30191 -338.30191 12.486067 -22.130212 51.614974 7.9734376 -338.30191 0 1881200 -338.30194 -338.30194 2.3701977 3.7422887 1.1197515 2.2485529 -338.30194 0 1881300 -338.30194 -338.30194 1.42308 0.63445821 2.5176641 1.1171176 -338.30194 0 1881400 -338.30194 -338.30194 -0.30244598 -0.15939144 -0.47479258 -0.27315392 -338.30194 0 1881500 -338.30194 -338.30194 0.073048802 0.24404391 -0.16156547 0.13666796 -338.30194 0 1881600 -338.30194 -338.30194 0.017547026 0.0014842627 0.032639567 0.018517249 -338.30194 0 1881648 -338.30194 -338.30194 -0.053691814 -0.020838622 -0.04992561 -0.090311211 -338.30194 0 Loop time of 26.4927 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.297017335 -338.301944039 -338.301944039 Force two-norm initial, final = 1.10853 0.000129419 Force max component initial, final = 1.00935 0.000107421 Final line search alpha, max atom move = 1 0.000107421 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.651 | 23.651 | 23.651 | 0.0 | 89.28 Neigh | 1.0888 | 1.0888 | 1.0888 | 0.0 | 4.11 Comm | 0.55483 | 0.55483 | 0.55483 | 0.0 | 2.09 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.15 Other | | 1.159 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 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 : 1881648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881648 -338.4313 -338.4313 -166.63069 279.21312 91.468359 -870.57356 -338.4313 0 1881700 -338.43627 -338.43627 -126.55497 -100.74327 -207.3101 -71.611547 -338.43627 0 1881800 -338.43663 -338.43663 -14.36391 -15.653444 -10.572991 -16.865293 -338.43663 0 1881900 -338.43664 -338.43664 2.8879668 2.4851577 2.5796573 3.5990853 -338.43664 0 1882000 -338.43664 -338.43664 0.017907479 0.060992286 0.15935406 -0.16662391 -338.43664 0 1882100 -338.43664 -338.43664 0.081927017 0.27700616 0.093175163 -0.12440028 -338.43664 0 1882200 -338.43664 -338.43664 -0.013431776 0.041712479 0.0026626379 -0.084670443 -338.43664 0 1882211 -338.43664 -338.43664 0.070447039 0.0543688 0.088123964 0.068848353 -338.43664 0 Loop time of 21.4884 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.431295516 -338.436641374 -338.436641374 Force two-norm initial, final = 1.13146 0.000161565 Force max component initial, final = 1.03502 0.000104745 Final line search alpha, max atom move = 1 0.000104745 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 87.13 Neigh | 1.2588 | 1.2588 | 1.2588 | 0.0 | 5.86 Comm | 0.5348 | 0.5348 | 0.5348 | 0.0 | 2.49 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.10 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.9495 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 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 : 1882211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882211 -338.56565 -338.56565 -164.93581 241.1664 118.41681 -854.39065 -338.56565 0 1882300 -338.57091 -338.57091 -20.370253 -70.648414 8.3342614 1.203394 -338.57091 0 1882400 -338.57096 -338.57096 -0.99327928 -0.043576286 -1.1235971 -1.8126644 -338.57096 0 1882500 -338.57096 -338.57096 -0.89257747 -0.49586477 1.2484377 -3.4303054 -338.57096 0 1882600 -338.57096 -338.57096 0.054111093 -0.8315206 -0.18495932 1.1788132 -338.57096 0 1882700 -338.57096 -338.57096 0.20872955 0.081076138 0.37975475 0.16535778 -338.57096 0 1882800 -338.57096 -338.57096 -0.011377506 -0.11912651 0.025403613 0.059590382 -338.57096 0 1882900 -338.57096 -338.57096 -0.022569369 -0.01439564 -0.036280041 -0.017032427 -338.57096 0 1883000 -338.57096 -338.57096 0.0038278843 0.0040245565 0.0065859811 0.00087311535 -338.57096 0 1883100 -338.57096 -338.57096 -0.00037259177 0.0036273469 0.002039215 -0.0067843372 -338.57096 0 1883161 -338.57096 -338.57096 -0.0006879223 -0.00065209196 -0.00077623197 -0.00063544296 -338.57096 0 Loop time of 35.6002 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.565647432 -338.570957755 -338.570957755 Force two-norm initial, final = 1.10394 1.48761e-06 Force max component initial, final = 1.01549 9.22352e-07 Final line search alpha, max atom move = 1 9.22352e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.298 | 32.298 | 32.298 | 0.0 | 90.73 Neigh | 1.0055 | 1.0055 | 1.0055 | 0.0 | 2.82 Comm | 0.53992 | 0.53992 | 0.53992 | 0.0 | 1.52 Output | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.06 Modify | 0.0024517 | 0.0024517 | 0.0024517 | 0.0 | 0.01 Other | | 1.733 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76470 ave 76470 max 76470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76470 Ave neighs/atom = 659.224 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 : 1883161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883161 -338.69315 -338.69315 -154.54342 182.50936 149.73428 -795.8739 -338.69315 0 1883200 -338.69756 -338.69756 -8.9735179 13.822707 98.443754 -139.18701 -338.69756 0 1883300 -338.69788 -338.69788 -1.5420139 -6.7016759 -2.8726011 4.9482353 -338.69788 0 1883400 -338.69789 -338.69789 3.3615433 0.74758975 3.7236987 5.6133414 -338.69789 0 1883500 -338.69789 -338.69789 -0.69938154 1.0439 -2.0564642 -1.0855804 -338.69789 0 1883600 -338.69789 -338.69789 -0.21872618 -0.35413799 -0.33573583 0.03369528 -338.69789 0 1883700 -338.69789 -338.69789 -0.040120925 -0.014815235 0.067985083 -0.17353262 -338.69789 0 1883800 -338.69789 -338.69789 -0.1418878 -0.18647495 -0.14367821 -0.095510249 -338.69789 0 1883900 -338.69789 -338.69789 -0.014599696 0.02570462 -0.016325508 -0.0531782 -338.69789 0 1884000 -338.69789 -338.69789 0.010382472 0.019579002 0.0054764867 0.0060919264 -338.69789 0 1884100 -338.69789 -338.69789 -0.0088515431 -0.011701521 -0.01516619 0.00031308189 -338.69789 0 1884197 -338.69789 -338.69789 7.2706495e-06 0.00036140045 0.00017977521 -0.00051936371 -338.69789 0 Loop time of 38.781 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.693146409 -338.69789144 -338.69789144 Force two-norm initial, final = 1.0241 8.66757e-07 Force max component initial, final = 0.945684 6.17277e-07 Final line search alpha, max atom move = 1 6.17277e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.214 | 35.214 | 35.214 | 0.0 | 90.80 Neigh | 1.0717 | 1.0717 | 1.0717 | 0.0 | 2.76 Comm | 0.91449 | 0.91449 | 0.91449 | 0.0 | 2.36 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.00 Modify | 0.063918 | 0.063918 | 0.063918 | 0.0 | 0.16 Other | | 1.517 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 1884197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884197 -338.80629 -338.80629 -135.38421 102.32209 185.54535 -694.02005 -338.80629 0 1884200 -338.80821 -338.80821 -327.23877 -169.62729 -830.59108 18.502057 -338.80821 0 1884300 -338.80997 -338.80997 -2.2465385 1.6852537 -9.788222 1.3633528 -338.80997 0 1884400 -338.80999 -338.80999 -8.9200518 -12.029665 -1.4657237 -13.264766 -338.80999 0 1884500 -338.81 -338.81 -0.12062572 0.065743293 -0.13460887 -0.29301158 -338.81 0 1884600 -338.81 -338.81 0.047091244 0.12997123 0.11255632 -0.10125382 -338.81 0 1884700 -338.81 -338.81 0.0067664912 0.020855295 0.046386494 -0.046942315 -338.81 0 1884797 -338.81 -338.81 -0.011760956 -0.019582733 -0.0080435487 -0.0076565854 -338.81 0 Loop time of 22.6586 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 = -338.806290031 -338.809999359 -338.809999359 Force two-norm initial, final = 0.895583 2.88789e-05 Force max component initial, final = 0.824454 2.32551e-05 Final line search alpha, max atom move = 1 2.32551e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.473 | 20.473 | 20.473 | 0.0 | 90.35 Neigh | 0.65649 | 0.65649 | 0.65649 | 0.0 | 2.90 Comm | 0.49138 | 0.49138 | 0.49138 | 0.0 | 2.17 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.17 Other | | 0.9996 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1884797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884797 -338.89794 -338.89794 -110.02296 5.571734 220.66285 -556.30348 -338.89794 0 1884800 -338.89867 -338.89867 -75.509576 437.04522 -588.45828 -75.115662 -338.89867 0 1884900 -338.90033 -338.90033 1.9598636 -7.2412603 5.9673684 7.1534826 -338.90033 0 1885000 -338.90038 -338.90038 -0.18443714 -0.41131187 0.2441865 -0.38618604 -338.90038 0 1885100 -338.90038 -338.90038 -1.1460003 -2.6138982 -0.017061475 -0.80704113 -338.90038 0 1885200 -338.90038 -338.90038 0.025774132 0.096350865 -0.026688077 0.0076596092 -338.90038 0 1885300 -338.90038 -338.90038 0.00064651488 0.00041115309 -0.00090141238 0.0024298039 -338.90038 0 1885400 -338.90038 -338.90038 -0.00017498155 -0.0005625011 -0.0001459077 0.00018346414 -338.90038 0 1885500 -338.90038 -338.90038 5.3914264e-06 -3.1244986e-05 1.4839428e-05 3.2579837e-05 -338.90038 0 1885600 -338.90038 -338.90038 7.5711143e-09 -3.2108513e-08 -4.266312e-09 5.9088168e-08 -338.90038 0 1885606 -338.90038 -338.90038 1.2442088e-07 2.6457183e-07 -6.3407526e-08 1.7209833e-07 -338.90038 0 Loop time of 30.6891 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.897936483 -338.900377292 -338.900377292 Force two-norm initial, final = 0.737415 3.83228e-10 Force max component initial, final = 0.66072 3.14167e-10 Final line search alpha, max atom move = 1 3.14167e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.188 | 27.188 | 27.188 | 0.0 | 88.59 Neigh | 1.2403 | 1.2403 | 1.2403 | 0.0 | 4.04 Comm | 0.56521 | 0.56521 | 0.56521 | 0.0 | 1.84 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.01 Other | | 1.693 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885606 -338.96262 -338.96262 -75.159722 -98.974884 257.50872 -384.013 -338.96262 0 1885700 -338.96384 -338.96384 -2.3646618 -2.1903495 -3.6222729 -1.2813631 -338.96384 0 1885800 -338.96386 -338.96386 -0.45515754 0.50798574 -2.2072427 0.33378437 -338.96386 0 1885900 -338.96386 -338.96386 -0.87570091 -1.3643965 -0.0045353767 -1.2581708 -338.96386 0 1886000 -338.96386 -338.96386 0.0039921422 0.070111059 0.053099999 -0.11123463 -338.96386 0 1886100 -338.96386 -338.96386 -0.062864984 -0.058580997 0.0088162313 -0.13883019 -338.96386 0 1886200 -338.96386 -338.96386 0.0015246619 0.0019591609 0.0028365539 -0.00022172923 -338.96386 0 1886300 -338.96386 -338.96386 0.00051363904 -0.0001015434 0.00042789221 0.0012145683 -338.96386 0 1886400 -338.96386 -338.96386 -4.4556024e-07 -4.4935697e-07 -4.0114914e-07 -4.8617462e-07 -338.96386 0 1886426 -338.96386 -338.96386 -3.5022179e-09 5.0108258e-09 1.2302322e-08 -2.7819802e-08 -338.96386 0 Loop time of 30.7765 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 = -338.962623039 -338.963862356 -338.963862356 Force two-norm initial, final = 0.578354 4.77625e-11 Force max component initial, final = 0.456016 3.30409e-11 Final line search alpha, max atom move = 1 3.30409e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 90.65 Neigh | 1.0172 | 1.0172 | 1.0172 | 0.0 | 3.31 Comm | 0.59115 | 0.59115 | 0.59115 | 0.0 | 1.92 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 1.266 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 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 : 1886426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886426 -338.99765 -338.99765 -41.868941 -203.42742 285.60613 -207.78554 -338.99765 0 1886500 -338.99807 -338.99807 7.1296759 -1.7364856 14.523737 8.6017761 -338.99807 0 1886600 -338.99808 -338.99808 -0.16268696 -0.74222209 0.52884367 -0.27468247 -338.99808 0 1886700 -338.99808 -338.99808 -1.4884337 -2.7788006 -1.4941443 -0.19235613 -338.99808 0 1886800 -338.99808 -338.99808 -0.5963608 -1.4648679 -0.74828945 0.42407493 -338.99808 0 1886900 -338.99808 -338.99808 -0.0038357673 -0.0044167398 0.016776611 -0.023867173 -338.99808 0 1887000 -338.99808 -338.99808 0.0028333105 -0.00046742823 0.034261939 -0.02529458 -338.99808 0 1887100 -338.99808 -338.99808 0.0044833573 -0.0013046105 -0.032577256 0.047331939 -338.99808 0 1887200 -338.99808 -338.99808 1.6975438e-05 -4.5935736e-05 0.00011274826 -1.5886209e-05 -338.99808 0 1887300 -338.99808 -338.99808 -4.0721423e-07 -2.3856465e-05 7.8669896e-06 1.4767833e-05 -338.99808 0 1887400 -338.99808 -338.99808 -3.9777442e-08 -6.8273899e-08 -2.8277172e-08 -2.2781255e-08 -338.99808 0 1887500 -338.99808 -338.99808 -6.6435491e-09 -1.140549e-08 -4.3741783e-09 -4.1509792e-09 -338.99808 0 1887561 -338.99808 -338.99808 -7.4066504e-09 4.5316644e-09 -1.7160948e-08 -9.5906678e-09 -338.99808 0 Loop time of 41.7909 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.99764762 -338.998082624 -338.998082624 Force two-norm initial, final = 0.489921 2.9418e-11 Force max component initial, final = 0.339121 2.03695e-11 Final line search alpha, max atom move = 1 2.03695e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.514 | 38.514 | 38.514 | 0.0 | 92.16 Neigh | 0.51608 | 0.51608 | 0.51608 | 0.0 | 1.23 Comm | 0.87488 | 0.87488 | 0.87488 | 0.0 | 2.09 Output | 0.017021 | 0.017021 | 0.017021 | 0.0 | 0.04 Modify | 0.0030272 | 0.0030272 | 0.0030272 | 0.0 | 0.01 Other | | 1.866 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76486 ave 76486 max 76486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76486 Ave neighs/atom = 659.362 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 : 1887561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887561 -339.00384 -339.00384 -7.5821299 -293.08296 303.98488 -33.648305 -339.00384 0 1887600 -339.00397 -339.00397 -0.77987048 -1.1218687 2.6229189 -3.8406615 -339.00397 0 1887700 -339.00398 -339.00398 -0.57559442 -2.3959835 0.47410183 0.19509846 -339.00398 0 1887800 -339.00398 -339.00398 1.0585617 1.4629541 1.7633436 -0.05061247 -339.00398 0 1887900 -339.00398 -339.00398 0.10405084 -0.66035269 0.88344489 0.089060327 -339.00398 0 1888000 -339.00398 -339.00398 -0.3544919 -0.26717836 -0.23938771 -0.55690964 -339.00398 0 1888100 -339.00398 -339.00398 0.013665563 -0.10566159 -0.15200173 0.29866001 -339.00398 0 1888200 -339.00398 -339.00398 0.052206425 0.045271118 0.18137205 -0.070023894 -339.00398 0 1888300 -339.00398 -339.00398 0.0056429914 0.046863243 -0.012981836 -0.016952433 -339.00398 0 1888400 -339.00398 -339.00398 0.012610959 0.032463471 -0.010498018 0.015867425 -339.00398 0 1888500 -339.00398 -339.00398 0.0025083811 0.002250999 0.0025104443 0.0027637001 -339.00398 0 1888600 -339.00398 -339.00398 0.010788454 0.0018803709 0.017272113 0.013212878 -339.00398 0 1888700 -339.00398 -339.00398 -1.6552641e-05 -1.3160269e-05 -1.2885416e-05 -2.3612239e-05 -339.00398 0 1888800 -339.00398 -339.00398 -4.0952095e-08 -4.1150981e-08 -3.4901484e-08 -4.6803821e-08 -339.00398 0 1888850 -339.00398 -339.00398 1.8580374e-08 -2.2891499e-08 1.1126773e-07 -3.2635109e-08 -339.00398 0 Loop time of 46.7794 on 1 procs for 1289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.003844922 -339.003977562 -339.003977562 Force two-norm initial, final = 0.503373 1.45054e-10 Force max component initial, final = 0.360928 1.32069e-10 Final line search alpha, max atom move = 1 1.32069e-10 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.507 | 43.507 | 43.507 | 0.0 | 93.01 Neigh | 0.20079 | 0.20079 | 0.20079 | 0.0 | 0.43 Comm | 0.68145 | 0.68145 | 0.68145 | 0.0 | 1.46 Output | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.00 Modify | 0.003372 | 0.003372 | 0.003372 | 0.0 | 0.01 Other | | 2.386 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888850 -338.98536 -338.98536 25.874027 -354.82707 310.73642 121.71273 -338.98536 0 1888900 -338.98561 -338.98561 7.6677457 13.570985 9.0053549 0.42689768 -338.98561 0 1889000 -338.98562 -338.98562 -0.63320097 -0.79447857 -0.92461723 -0.1805071 -338.98562 0 1889100 -338.98562 -338.98562 0.32670829 -0.23188333 0.93637779 0.27563042 -338.98562 0 1889200 -338.98562 -338.98562 -0.20804785 0.035202335 -0.33637254 -0.32297335 -338.98562 0 1889300 -338.98562 -338.98562 0.08710761 -0.14462825 0.22063187 0.18531921 -338.98562 0 1889400 -338.98562 -338.98562 -0.092006147 -0.29646874 0.020389208 6.1090903e-05 -338.98562 0 1889500 -338.98562 -338.98562 0.0017107805 -0.00023714472 -0.0033618588 0.008731345 -338.98562 0 1889600 -338.98562 -338.98562 6.0227666e-05 -0.00028837892 0.00032309272 0.0001459692 -338.98562 0 1889688 -338.98562 -338.98562 0.00019785817 1.7237832e-05 0.00022297852 0.00035335815 -338.98562 0 Loop time of 30.5351 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.98536427 -338.985619551 -338.985619551 Force two-norm initial, final = 0.580017 5.05634e-07 Force max component initial, final = 0.42129 4.19534e-07 Final line search alpha, max atom move = 1 4.19534e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.418 | 28.418 | 28.418 | 0.0 | 93.07 Neigh | 0.30528 | 0.30528 | 0.30528 | 0.0 | 1.00 Comm | 0.4288 | 0.4288 | 0.4288 | 0.0 | 1.40 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.01 Other | | 1.381 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889688 -338.94857 -338.94857 44.395828 -396.74434 302.92368 227.00814 -338.94857 0 1889700 -338.94903 -338.94903 10.146365 -2.3363126 12.511531 20.263877 -338.94903 0 1889800 -338.94912 -338.94912 -1.6822122 -3.1489682 -1.4099371 -0.48773134 -338.94912 0 1889900 -338.94912 -338.94912 -1.3228278 -1.2081073 -1.4801953 -1.2801808 -338.94912 0 1890000 -338.94912 -338.94912 -0.28756005 0.1221976 -0.64887658 -0.33600117 -338.94912 0 1890100 -338.94912 -338.94912 0.044507572 -0.24798145 0.35023129 0.031272875 -338.94912 0 1890200 -338.94912 -338.94912 -0.010929398 -0.0042410906 -0.0074446232 -0.021102481 -338.94912 0 1890300 -338.94912 -338.94912 -6.9216235e-05 0.00014420867 -6.8460601e-05 -0.00028339677 -338.94912 0 1890400 -338.94912 -338.94912 2.5594045e-06 2.805502e-06 2.2982729e-06 2.5744386e-06 -338.94912 0 1890500 -338.94912 -338.94912 4.2217255e-09 -6.5012242e-09 1.0798661e-08 8.3677395e-09 -338.94912 0 1890509 -338.94912 -338.94912 8.8807289e-09 2.1267179e-09 1.1972385e-09 2.331823e-08 -338.94912 0 Loop time of 30.1878 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.948566756 -338.949123343 -338.949123343 Force two-norm initial, final = 0.656336 2.98827e-11 Force max component initial, final = 0.471082 2.7685e-11 Final line search alpha, max atom move = 1 2.7685e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.639 | 27.639 | 27.639 | 0.0 | 91.56 Neigh | 0.51357 | 0.51357 | 0.51357 | 0.0 | 1.70 Comm | 0.67523 | 0.67523 | 0.67523 | 0.0 | 2.24 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.01 Other | | 1.357 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1890509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890509 -338.90073 -338.90073 58.515135 -405.09243 282.06861 298.56922 -338.90073 0 1890600 -338.90155 -338.90155 -1.3572114 1.4413086 -0.76134923 -4.7515936 -338.90155 0 1890700 -338.90155 -338.90155 -0.44559368 -1.0548758 -1.4188926 1.1369874 -338.90155 0 1890800 -338.90156 -338.90156 0.12200367 -0.0024632804 0.17555633 0.19291796 -338.90156 0 1890900 -338.90156 -338.90156 0.022134695 0.10934464 -0.072562458 0.029621907 -338.90156 0 1891000 -338.90156 -338.90156 0.0092305028 -0.010171101 0.01940782 0.018454789 -338.90156 0 1891100 -338.90156 -338.90156 0.0010422845 0.00015749124 0.0027162192 0.00025314304 -338.90156 0 1891200 -338.90156 -338.90156 -0.00072544657 -0.00083461922 -0.00035238906 -0.00098933144 -338.90156 0 1891300 -338.90156 -338.90156 -1.9893044e-05 -1.7715387e-05 -2.3316576e-05 -1.864717e-05 -338.90156 0 1891400 -338.90156 -338.90156 -2.1874765e-08 -3.1892166e-08 -2.9342385e-08 -4.389743e-09 -338.90156 0 1891419 -338.90156 -338.90156 -1.0999511e-08 -1.213402e-08 -5.9898869e-08 3.9034357e-08 -338.90156 0 Loop time of 33.5048 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.900734695 -338.901555055 -338.901555055 Force two-norm initial, final = 0.693353 9.30775e-11 Force max component initial, final = 0.481024 7.11128e-11 Final line search alpha, max atom move = 1 7.11128e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.752 | 30.752 | 30.752 | 0.0 | 91.78 Neigh | 0.65385 | 0.65385 | 0.65385 | 0.0 | 1.95 Comm | 0.49784 | 0.49784 | 0.49784 | 0.0 | 1.49 Output | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.06 Modify | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.06 Other | | 1.561 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1891419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891419 -338.94776 -338.94776 -57.084991 11.662163 106.7749 -289.69204 -338.94776 0 1891500 -338.9484 -338.9484 12.489942 23.73762 13.667996 0.064211745 -338.9484 0 1891600 -338.94842 -338.94842 0.83021641 2.8987496 1.6229641 -2.0310645 -338.94842 0 1891700 -338.94843 -338.94843 -0.18128501 0.30902004 0.35144301 -1.2043181 -338.94843 0 1891800 -338.94843 -338.94843 -1.4131791 -1.2990983 -1.096307 -1.844132 -338.94843 0 1891900 -338.94843 -338.94843 -0.14019394 -0.20641925 -0.22250639 0.008343817 -338.94843 0 1892000 -338.94843 -338.94843 -0.065458027 -0.06254852 -0.091378481 -0.042447079 -338.94843 0 1892094 -338.94843 -338.94843 0.00098391903 0.0018690166 0.0014493333 -0.00036659282 -338.94843 0 Loop time of 26.4244 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.947759388 -338.948425319 -338.948425319 Force two-norm initial, final = 0.380952 2.88411e-06 Force max component initial, final = 0.344021 2.21938e-06 Final line search alpha, max atom move = 1 2.21938e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.69 | 22.69 | 22.69 | 0.0 | 85.87 Neigh | 1.9192 | 1.9192 | 1.9192 | 0.0 | 7.26 Comm | 0.64396 | 0.64396 | 0.64396 | 0.0 | 2.44 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 1.169 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892094 -338.89991 -338.89991 58.720559 -391.80839 269.97304 297.99703 -338.89991 0 1892100 -338.90047 -338.90047 19.796523 27.344641 12.977151 19.067776 -338.90047 0 1892200 -338.90071 -338.90071 0.17027584 -0.52308063 0.40321317 0.63069498 -338.90071 0 1892300 -338.90071 -338.90071 0.38943694 -0.63650081 0.4013971 1.4034145 -338.90071 0 1892400 -338.90071 -338.90071 0.23971649 0.31387068 0.33043679 0.074842 -338.90071 0 1892500 -338.90071 -338.90071 0.038821911 0.024016808 0.059404361 0.033044563 -338.90071 0 1892600 -338.90071 -338.90071 0.012129915 0.019935176 0.004017306 0.012437263 -338.90071 0 1892700 -338.90071 -338.90071 0.00023865466 0.0014656448 -0.0022423462 0.0014926653 -338.90071 0 1892800 -338.90071 -338.90071 0.00036398167 0.00037525527 0.00037017134 0.0003465184 -338.90071 0 1892900 -338.90071 -338.90071 1.0804679e-06 1.130216e-06 1.033508e-06 1.0776796e-06 -338.90071 0 1893000 -338.90071 -338.90071 2.3029255e-08 -4.1627322e-09 1.5177096e-08 5.80734e-08 -338.90071 0 1893080 -338.90071 -338.90071 2.2160141e-09 -5.3710914e-10 1.0327412e-08 -3.1422611e-09 -338.90071 0 Loop time of 36.1198 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.899913908 -338.900712149 -338.900712149 Force two-norm initial, final = 0.67514 1.33964e-11 Force max component initial, final = 0.465251 1.22611e-11 Final line search alpha, max atom move = 1 1.22611e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.203 | 33.203 | 33.203 | 0.0 | 91.92 Neigh | 0.67156 | 0.67156 | 0.67156 | 0.0 | 1.86 Comm | 0.51365 | 0.51365 | 0.51365 | 0.0 | 1.42 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.023014 | 0.023014 | 0.023014 | 0.0 | 0.06 Other | | 1.708 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893080 -338.85327 -338.85327 57.579178 -347.09961 226.82444 293.01271 -338.85327 0 1893100 -338.85391 -338.85391 -4.8883898 -6.3492808 -12.878586 4.562697 -338.85391 0 1893200 -338.854 -338.854 -0.62714878 -0.48610197 -0.68761667 -0.7077277 -338.854 0 1893300 -338.854 -338.854 0.070648616 0.17397263 0.3618747 -0.32390149 -338.854 0 1893400 -338.854 -338.854 -0.33068601 -0.13684639 -0.093360291 -0.76185134 -338.854 0 1893500 -338.854 -338.854 0.010123838 -0.024098949 0.013699368 0.040771094 -338.854 0 1893600 -338.854 -338.854 -0.0073388091 -0.0073030988 -0.0093695896 -0.0053437388 -338.854 0 1893700 -338.854 -338.854 0.0002097338 9.9994842e-06 0.00021566351 0.0004035384 -338.854 0 1893800 -338.854 -338.854 5.4660821e-07 2.5940434e-07 8.1296303e-07 5.6745726e-07 -338.854 0 1893900 -338.854 -338.854 2.8131069e-08 1.0355998e-08 6.1322611e-08 1.2714599e-08 -338.854 0 1894000 -338.854 -338.854 -9.6328998e-09 -9.4687785e-09 -3.5101407e-10 -1.9078907e-08 -338.854 0 1894026 -338.854 -338.854 2.8827084e-10 -2.115836e-09 -1.8947612e-09 4.8754097e-09 -338.854 0 Loop time of 34.6968 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.853271615 -338.85400433 -338.85400433 Force two-norm initial, final = 0.611892 8.55021e-12 Force max component initial, final = 0.412196 5.78919e-12 Final line search alpha, max atom move = 1 5.78919e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.761 | 31.761 | 31.761 | 0.0 | 91.54 Neigh | 0.63646 | 0.63646 | 0.63646 | 0.0 | 1.83 Comm | 0.64908 | 0.64908 | 0.64908 | 0.0 | 1.87 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.07 Other | | 1.626 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894026 -338.8129 -338.8129 50.240761 -282.73859 178.6468 254.81408 -338.8129 0 1894100 -338.81343 -338.81343 5.8711517 -7.4260963 13.429448 11.610104 -338.81343 0 1894200 -338.81343 -338.81343 -0.47508246 1.1547944 -0.055230713 -2.5248111 -338.81343 0 1894300 -338.81343 -338.81343 -0.22990241 0.14436782 -0.48308482 -0.35099023 -338.81343 0 1894400 -338.81343 -338.81343 0.088426915 0.072152425 0.1369178 0.056210518 -338.81343 0 1894500 -338.81343 -338.81343 -0.0040344705 0.01210154 -0.058064342 0.03385939 -338.81343 0 1894600 -338.81343 -338.81343 0.031837027 0.031393737 0.020286403 0.04383094 -338.81343 0 1894700 -338.81343 -338.81343 0.0031060493 0.0029954395 0.026899711 -0.020577003 -338.81343 0 1894800 -338.81343 -338.81343 -1.8940236e-05 0.00030120453 -0.00038302955 2.5004312e-05 -338.81343 0 1894900 -338.81343 -338.81343 -1.7593668e-08 -1.0393045e-07 4.9759086e-10 5.0651854e-08 -338.81343 0 1894920 -338.81343 -338.81343 -2.0580012e-08 1.2714985e-08 -1.3315505e-08 -6.1139516e-08 -338.81343 0 Loop time of 32.7445 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812896717 -338.813434464 -338.813434464 Force two-norm initial, final = 0.507488 7.69039e-11 Force max component initial, final = 0.335795 7.26064e-11 Final line search alpha, max atom move = 1 7.26064e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.403 | 30.403 | 30.403 | 0.0 | 92.85 Neigh | 0.46982 | 0.46982 | 0.46982 | 0.0 | 1.43 Comm | 0.36947 | 0.36947 | 0.36947 | 0.0 | 1.13 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.01 Other | | 1.499 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894920 -338.78257 -338.78257 38.947814 -202.08725 124.86377 194.06692 -338.78257 0 1895000 -338.78287 -338.78287 -4.0544485 -3.9296522 -7.1660538 -1.0676396 -338.78287 0 1895100 -338.78287 -338.78287 -0.96584442 -1.5572468 -0.55687466 -0.78341183 -338.78287 0 1895200 -338.78287 -338.78287 0.17752052 -0.097372774 -0.14110836 0.77104268 -338.78287 0 1895300 -338.78287 -338.78287 -0.26426106 -0.28379253 -0.21105647 -0.29793417 -338.78287 0 1895400 -338.78287 -338.78287 0.024582761 0.036889326 0.046607505 -0.0097485489 -338.78287 0 1895500 -338.78287 -338.78287 0.011260936 0.01840353 0.010200527 0.0051787501 -338.78287 0 1895600 -338.78287 -338.78287 0.0028995415 0.0021368391 0.0040510944 0.0025106909 -338.78287 0 1895700 -338.78287 -338.78287 -7.6978748e-07 -1.1625977e-06 -7.0192502e-07 -4.448397e-07 -338.78287 0 1895800 -338.78287 -338.78287 5.658888e-08 6.0291523e-08 5.3967809e-08 5.5507309e-08 -338.78287 0 1895856 -338.78287 -338.78287 -8.4750689e-10 -8.6519706e-10 -4.4537065e-09 2.7763829e-09 -338.78287 0 Loop time of 34.1272 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.782567268 -338.782870672 -338.782870672 Force two-norm initial, final = 0.370659 8.67545e-12 Force max component initial, final = 0.240026 5.28956e-12 Final line search alpha, max atom move = 1 5.28956e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.561 | 31.561 | 31.561 | 0.0 | 92.48 Neigh | 0.30097 | 0.30097 | 0.30097 | 0.0 | 0.88 Comm | 0.57512 | 0.57512 | 0.57512 | 0.0 | 1.69 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.01 Other | | 1.687 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895856 -338.76485 -338.76485 20.666822 -117.61892 69.231278 110.38811 -338.76485 0 1895900 -338.76495 -338.76495 -0.40375762 0.090220171 -0.72577691 -0.57571613 -338.76495 0 1896000 -338.76495 -338.76495 0.081507975 0.014282294 0.12800984 0.10223179 -338.76495 0 1896100 -338.76495 -338.76495 -0.29616263 -0.86975749 0.39848523 -0.41721562 -338.76495 0 1896200 -338.76495 -338.76495 -0.0033044655 -0.013848303 0.0047490536 -0.00081414663 -338.76495 0 1896300 -338.76495 -338.76495 -3.2665288e-05 -7.6098485e-05 -1.5277542e-06 -2.0369625e-05 -338.76495 0 1896400 -338.76495 -338.76495 -0.00019433463 -0.00024877211 -0.00016640437 -0.00016782741 -338.76495 0 1896500 -338.76495 -338.76495 5.7272809e-07 7.3767764e-07 5.8221717e-07 3.9828946e-07 -338.76495 0 1896563 -338.76495 -338.76495 -2.0407099e-08 1.229887e-07 -1.5925807e-07 -2.4951933e-08 -338.76495 0 Loop time of 25.8667 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.7648492 -338.764954021 -338.764954021 Force two-norm initial, final = 0.21236 2.4439e-10 Force max component initial, final = 0.139708 1.89162e-10 Final line search alpha, max atom move = 1 1.89162e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.913 | 23.913 | 23.913 | 0.0 | 92.45 Neigh | 0.21293 | 0.21293 | 0.21293 | 0.0 | 0.82 Comm | 0.48418 | 0.48418 | 0.48418 | 0.0 | 1.87 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.01 Other | | 1.255 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1896563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896563 -338.76113 -338.76113 4.472412 -23.833909 13.551108 23.700038 -338.76113 0 1896600 -338.76114 -338.76114 -0.62060083 -2.7417228 -0.52203271 1.4019531 -338.76114 0 1896700 -338.76114 -338.76114 1.2544311 1.9591164 2.0754746 -0.27129779 -338.76114 0 1896800 -338.76114 -338.76114 0.10939697 0.088138819 0.16428921 0.075762872 -338.76114 0 1896900 -338.76114 -338.76114 -0.00312099 -0.012570994 -0.00074123456 0.0039492584 -338.76114 0 1896938 -338.76114 -338.76114 0.011426708 -0.044832816 0.077347437 0.0017655036 -338.76114 0 Loop time of 13.6221 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 = -338.761128923 -338.761137891 -338.761137891 Force two-norm initial, final = 0.0447062 0.000108076 Force max component initial, final = 0.0283109 9.18759e-05 Final line search alpha, max atom move = 1 9.18759e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 93.99 Neigh | 0.044425 | 0.044425 | 0.044425 | 0.0 | 0.33 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 1.29 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.5966 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896938 -338.77167 -338.77167 -14.444828 67.049313 -41.95958 -68.424217 -338.77167 0 1897000 -338.77171 -338.77171 -0.12098516 -0.35268891 1.4176937 -1.4279603 -338.77171 0 1897100 -338.77171 -338.77171 -0.034092502 1.2106077 -0.01223146 -1.3006537 -338.77171 0 1897200 -338.77171 -338.77171 -0.20460534 0.1860014 -0.11597412 -0.68384329 -338.77171 0 1897300 -338.77171 -338.77171 0.00062910736 0.0061415146 0.0043894668 -0.0086436593 -338.77171 0 1897400 -338.77171 -338.77171 -0.00014470918 -0.0006418246 0.00075824189 -0.00055054484 -338.77171 0 1897500 -338.77171 -338.77171 -1.8422334e-06 -1.8687552e-06 -1.7034835e-06 -1.9544614e-06 -338.77171 0 1897600 -338.77171 -338.77171 1.203445e-07 2.2656026e-08 1.0481819e-07 2.3355928e-07 -338.77171 0 1897700 -338.77171 -338.77171 -1.1756893e-10 3.1487881e-08 3.7567372e-09 -3.5597325e-08 -338.77171 0 1897737 -338.77171 -338.77171 1.1786999e-09 2.8876222e-10 -3.1127657e-09 6.3601032e-09 -338.77171 0 Loop time of 29.4388 on 1 procs for 799 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 = -338.771668705 -338.771709276 -338.771709276 Force two-norm initial, final = 0.126716 1.33152e-11 Force max component initial, final = 0.0812776 7.55499e-12 Final line search alpha, max atom move = 1 7.55499e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.377 | 27.377 | 27.377 | 0.0 | 93.00 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.56 Comm | 0.45218 | 0.45218 | 0.45218 | 0.0 | 1.54 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.01 Other | | 1.441 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897737 -338.79565 -338.79565 -29.682609 157.03577 -95.99568 -150.08792 -338.79565 0 1897800 -338.79583 -338.79583 7.8120075 7.832543 6.1755872 9.4278922 -338.79583 0 1897900 -338.79583 -338.79583 -0.57820479 0.166888 -0.15050203 -1.7510003 -338.79583 0 1898000 -338.79583 -338.79583 -1.1082363 -1.9612722 -0.898494 -0.46494285 -338.79583 0 1898100 -338.79583 -338.79583 -0.084944597 0.31362504 -0.11457087 -0.45388796 -338.79583 0 1898200 -338.79583 -338.79583 -0.0043433483 0.0046183136 -0.019411354 0.0017629961 -338.79583 0 1898300 -338.79583 -338.79583 0.0064712263 0.0093946741 0.0014481628 0.008570842 -338.79583 0 1898400 -338.79583 -338.79583 -0.00026784865 0.00010513453 -0.0013896443 0.00048096383 -338.79583 0 1898500 -338.79583 -338.79583 2.928521e-06 -5.00336e-05 -9.645676e-05 0.00015527592 -338.79583 0 1898594 -338.79583 -338.79583 -2.0163593e-07 -3.8407247e-07 -2.425075e-07 2.1672193e-08 -338.79583 0 Loop time of 31.7743 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.795645349 -338.795832744 -338.795832744 Force two-norm initial, final = 0.287111 5.91088e-10 Force max component initial, final = 0.186531 4.5613e-10 Final line search alpha, max atom move = 1 4.5613e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.183 | 29.183 | 29.183 | 0.0 | 91.84 Neigh | 0.46631 | 0.46631 | 0.46631 | 0.0 | 1.47 Comm | 0.61162 | 0.61162 | 0.61162 | 0.0 | 1.92 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 1.511 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898594 -338.83111 -338.83111 -45.565192 234.82357 -150.02112 -221.49803 -338.83111 0 1898600 -338.83138 -338.83138 -3.581721 28.407096 -3.2099747 -35.942284 -338.83138 0 1898700 -338.83151 -338.83151 2.5872256 4.2487651 5.1382056 -1.6252938 -338.83151 0 1898800 -338.83151 -338.83151 -0.46265017 -0.77615877 -0.968543 0.35675127 -338.83151 0 1898900 -338.83151 -338.83151 -0.46726978 -0.5588016 -0.61449164 -0.22851612 -338.83151 0 1899000 -338.83151 -338.83151 0.13042766 0.084058441 0.04549058 0.26173397 -338.83151 0 1899100 -338.83151 -338.83151 0.048322294 -0.04719601 -0.050013881 0.24217677 -338.83151 0 1899200 -338.83151 -338.83151 0.10006458 0.11644091 0.12813979 0.055613038 -338.83151 0 1899300 -338.83151 -338.83151 0.0015849729 0.0017417939 0.0014323571 0.0015807677 -338.83151 0 1899400 -338.83151 -338.83151 1.1128327e-05 9.867498e-06 1.0665121e-05 1.2852364e-05 -338.83151 0 1899493 -338.83151 -338.83151 -1.8477942e-08 1.9645218e-08 -4.3995885e-08 -3.1083158e-08 -338.83151 0 Loop time of 33.8422 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.831105454 -338.831513833 -338.831513833 Force two-norm initial, final = 0.429955 7.2897e-11 Force max component initial, final = 0.278917 5.22606e-11 Final line search alpha, max atom move = 1 5.22606e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.415 | 30.415 | 30.415 | 0.0 | 89.87 Neigh | 1.0976 | 1.0976 | 1.0976 | 0.0 | 3.24 Comm | 0.63419 | 0.63419 | 0.63419 | 0.0 | 1.87 Output | 0.020919 | 0.020919 | 0.020919 | 0.0 | 0.06 Modify | 0.002316 | 0.002316 | 0.002316 | 0.0 | 0.01 Other | | 1.672 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1899493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899493 -338.87489 -338.87489 -54.127498 306.35552 -198.59547 -270.14255 -338.87489 0 1899500 -338.87532 -338.87532 16.826442 9.8621946 16.147446 24.469685 -338.87532 0 1899600 -338.87551 -338.87551 -0.39592815 -4.1007459 3.5715167 -0.65855534 -338.87551 0 1899700 -338.87551 -338.87551 0.19229896 0.43827135 0.46120407 -0.32257855 -338.87551 0 1899800 -338.87551 -338.87551 0.52786385 1.2306225 -0.1607217 0.51369071 -338.87551 0 1899900 -338.87551 -338.87551 -0.096441645 -0.1098471 0.050473765 -0.2299516 -338.87551 0 1900000 -338.87551 -338.87551 0.22448821 0.30055161 0.17177776 0.20113526 -338.87551 0 1900100 -338.87551 -338.87551 -0.055386341 -0.069453927 -0.073883664 -0.022821431 -338.87551 0 1900200 -338.87551 -338.87551 0.052088393 0.10925674 -0.0070987509 0.054107191 -338.87551 0 1900300 -338.87551 -338.87551 -0.0044205307 -0.0050802785 -0.015213165 0.0070318516 -338.87551 0 1900400 -338.87551 -338.87551 0.00012269374 0.00069361864 0.0032498909 -0.0035754283 -338.87551 0 1900500 -338.87551 -338.87551 -0.00017982912 -0.00034987327 -4.2688954e-05 -0.00014692513 -338.87551 0 1900544 -338.87551 -338.87551 -0.00069354336 -0.00092889902 -0.00077319424 -0.00037853684 -338.87551 0 Loop time of 39.2488 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874885452 -338.875513264 -338.875513264 Force two-norm initial, final = 0.547837 1.62222e-06 Force max component initial, final = 0.363856 1.10285e-06 Final line search alpha, max atom move = 1 1.10285e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.753 | 35.753 | 35.753 | 0.0 | 91.09 Neigh | 0.85961 | 0.85961 | 0.85961 | 0.0 | 2.19 Comm | 0.84277 | 0.84277 | 0.84277 | 0.0 | 2.15 Output | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.00 Modify | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.06 Other | | 1.77 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 72 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 : 1900544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900544 -338.92257 -338.92257 -57.261904 361.46417 -243.07034 -290.17954 -338.92257 0 1900600 -338.9233 -338.9233 0.74710756 18.241734 19.25834 -35.258751 -338.9233 0 1900700 -338.92333 -338.92333 -2.0483836 -4.4951387 0.35023489 -2.0002469 -338.92333 0 1900800 -338.92333 -338.92333 -0.33968934 0.097985217 -0.40247093 -0.71458232 -338.92333 0 1900900 -338.92333 -338.92333 0.072627785 0.45034946 -0.067992443 -0.16447366 -338.92333 0 1901000 -338.92333 -338.92333 -0.039318086 -0.11212503 -0.084919929 0.079090701 -338.92333 0 1901100 -338.92333 -338.92333 -0.0025845359 -0.00027285105 -0.0014558538 -0.006024903 -338.92333 0 1901187 -338.92333 -338.92333 0.0017300122 0.00098330043 0.001556134 0.0026506023 -338.92333 0 Loop time of 24.1642 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.922566701 -338.923327794 -338.923327794 Force two-norm initial, final = 0.630161 4.6592e-06 Force max component initial, final = 0.429271 3.14815e-06 Final line search alpha, max atom move = 1 3.14815e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 90.56 Neigh | 0.704 | 0.704 | 0.704 | 0.0 | 2.91 Comm | 0.48112 | 0.48112 | 0.48112 | 0.0 | 1.99 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 1.095 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 1901187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901187 -338.96846 -338.96846 -56.827529 392.88742 -282.91533 -280.45467 -338.96846 0 1901200 -338.96907 -338.96907 23.100674 13.290068 31.355849 24.656105 -338.96907 0 1901300 -338.9692 -338.9692 10.654756 11.812835 -0.80416099 20.955593 -338.9692 0 1901400 -338.96921 -338.96921 0.71688767 -0.29936 1.0432639 1.4067592 -338.96921 0 1901500 -338.96921 -338.96921 0.7115252 1.4838787 -0.9994652 1.6501621 -338.96921 0 1901600 -338.96921 -338.96921 -0.35856451 -0.29894463 -0.26658278 -0.51016613 -338.96921 0 1901700 -338.96921 -338.96921 0.17865427 0.23977125 0.17510548 0.12108609 -338.96921 0 1901800 -338.96921 -338.96921 0.0071237468 -0.011826581 0.028548398 0.0046494234 -338.96921 0 1901900 -338.96921 -338.96921 0.0011442207 -0.0050452677 0.011963076 -0.0034851456 -338.96921 0 1902000 -338.96921 -338.96921 -4.8671851e-05 -8.3240412e-05 -7.4148652e-05 1.1373511e-05 -338.96921 0 1902100 -338.96921 -338.96921 -1.6214908e-08 -4.1244193e-08 -2.6824307e-08 1.9423777e-08 -338.96921 0 1902200 -338.96921 -338.96921 5.3532626e-09 7.7782182e-09 -1.1140176e-08 1.9421746e-08 -338.96921 0 1902280 -338.96921 -338.96921 2.2741448e-09 -4.5663394e-09 -8.9251706e-09 2.0313944e-08 -338.96921 0 Loop time of 40.8536 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.968459047 -338.969207733 -338.969207733 Force two-norm initial, final = 0.671846 2.71972e-11 Force max component initial, final = 0.466549 2.4125e-11 Final line search alpha, max atom move = 1 2.4125e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.297 | 37.297 | 37.297 | 0.0 | 91.29 Neigh | 0.90783 | 0.90783 | 0.90783 | 0.0 | 2.22 Comm | 0.88928 | 0.88928 | 0.88928 | 0.0 | 2.18 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.05 Other | | 1.74 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76718 ave 76718 max 76718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76718 Ave neighs/atom = 661.362 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902280 -339.00592 -339.00592 -44.930999 401.67907 -309.7307 -226.74137 -339.00592 0 1902300 -339.00642 -339.00642 31.183021 33.571672 -19.629102 79.606493 -339.00642 0 1902400 -339.00648 -339.00648 -8.9845129 -8.4397152 -16.139248 -2.3745753 -339.00648 0 1902500 -339.00648 -339.00648 -1.7856824 -2.0546596 -0.62751755 -2.67487 -339.00648 0 1902600 -339.00649 -339.00649 -1.2003226 -1.514196 -0.91175952 -1.1750122 -339.00649 0 1902700 -339.00649 -339.00649 -0.42228614 -0.46755884 -0.32631967 -0.47297989 -339.00649 0 1902800 -339.00649 -339.00649 -0.12214507 -0.16188873 -0.21104926 0.0065027807 -339.00649 0 1902900 -339.00649 -339.00649 0.069975175 0.059740026 0.04820762 0.10197788 -339.00649 0 1903000 -339.00649 -339.00649 0.0030315797 -0.0030316659 0.0071805953 0.0049458096 -339.00649 0 1903100 -339.00649 -339.00649 0.00018815562 -7.1155258e-06 0.00036128002 0.00021030237 -339.00649 0 1903200 -339.00649 -339.00649 2.5289984e-07 2.4294495e-07 8.3137848e-07 -3.1562389e-07 -339.00649 0 1903213 -339.00649 -339.00649 -1.5277643e-08 9.8658167e-08 6.5135235e-09 -1.5100462e-07 -339.00649 0 Loop time of 34.7043 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.005921596 -339.006485325 -339.006485325 Force two-norm initial, final = 0.664722 3.3191e-10 Force max component initial, final = 0.476951 1.79317e-10 Final line search alpha, max atom move = 1 1.79317e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.101 | 32.101 | 32.101 | 0.0 | 92.50 Neigh | 0.68702 | 0.68702 | 0.68702 | 0.0 | 1.98 Comm | 0.50925 | 0.50925 | 0.50925 | 0.0 | 1.47 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.01 Other | | 1.404 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903213 -339.02776 -339.02776 -27.833995 380.45122 -329.22605 -134.72716 -339.02776 0 1903300 -339.02806 -339.02806 4.7933207 13.088895 1.4174673 -0.12640023 -339.02806 0 1903400 -339.02806 -339.02806 -0.63705952 -2.3067402 -1.3529988 1.7485604 -339.02806 0 1903500 -339.02806 -339.02806 0.041639356 0.21709794 -0.980546 0.88836613 -339.02806 0 1903600 -339.02806 -339.02806 0.14176186 0.05764529 0.19359883 0.17404146 -339.02806 0 1903700 -339.02806 -339.02806 -0.10681737 -0.11100573 -0.028771577 -0.1806748 -339.02806 0 1903800 -339.02806 -339.02806 0.013123871 0.026222709 0.031010517 -0.017861612 -339.02806 0 1903900 -339.02806 -339.02806 -0.01887655 0.0061831654 -0.028341012 -0.034471804 -339.02806 0 1903961 -339.02806 -339.02806 0.0035044555 0.0029324025 0.0036142324 0.0039667315 -339.02806 0 Loop time of 27.8543 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.027756106 -339.028061344 -339.028061344 Force two-norm initial, final = 0.620337 7.78446e-06 Force max component initial, final = 0.451717 4.70993e-06 Final line search alpha, max atom move = 1 4.70993e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.803 | 25.803 | 25.803 | 0.0 | 92.64 Neigh | 0.34158 | 0.34158 | 0.34158 | 0.0 | 1.23 Comm | 0.45407 | 0.45407 | 0.45407 | 0.0 | 1.63 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.054907 | 0.054907 | 0.054907 | 0.0 | 0.20 Other | | 1.2 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903961 -339.02724 -339.02724 1.3354321 332.58077 -331.88851 3.3140385 -339.02724 0 1904000 -339.02738 -339.02738 0.57483869 1.5303311 0.031311077 0.16287385 -339.02738 0 1904100 -339.02738 -339.02738 -0.80276658 -0.79384998 -0.27685801 -1.3375918 -339.02738 0 1904200 -339.02738 -339.02738 0.38212847 0.74025469 0.76355561 -0.35742489 -339.02738 0 1904300 -339.02738 -339.02738 0.39316963 0.19189365 0.23354881 0.75406643 -339.02738 0 1904400 -339.02738 -339.02738 0.19965072 0.25342991 0.25073562 0.094786614 -339.02738 0 1904500 -339.02738 -339.02738 0.068428098 0.083893815 -0.027641658 0.14903214 -339.02738 0 1904600 -339.02738 -339.02738 0.019078877 0.0099618173 0.089682951 -0.042408137 -339.02738 0 1904700 -339.02738 -339.02738 -0.0010853147 -0.011348211 0.0066355326 0.0014567346 -339.02738 0 1904800 -339.02738 -339.02738 -5.2554788e-05 -1.7254513e-05 -2.8941502e-06 -0.0001375157 -339.02738 0 1904900 -339.02738 -339.02738 8.2233733e-09 4.8512477e-08 3.6125989e-08 -5.9968346e-08 -339.02738 0 1904927 -339.02738 -339.02738 -4.6471219e-08 -1.5544029e-07 4.1675394e-08 -2.5648759e-08 -339.02738 0 Loop time of 35.3898 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.027235999 -339.02738413 -339.02738413 Force two-norm initial, final = 0.558071 2.28141e-10 Force max component initial, final = 0.394859 1.84486e-10 Final line search alpha, max atom move = 1 1.84486e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.397 | 33.397 | 33.397 | 0.0 | 94.37 Neigh | 0.048605 | 0.048605 | 0.048605 | 0.0 | 0.14 Comm | 0.53351 | 0.53351 | 0.53351 | 0.0 | 1.51 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0024848 | 0.0024848 | 0.0024848 | 0.0 | 0.01 Other | | 1.407 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904927 -338.99919 -338.99919 35.392934 257.96843 -323.66383 171.87421 -338.99919 0 1905000 -338.99953 -338.99953 -6.2166621 -5.7519951 -5.0348447 -7.8631466 -338.99953 0 1905100 -338.99954 -338.99954 1.2791357 0.23215928 1.8083878 1.7968601 -338.99954 0 1905200 -338.99954 -338.99954 -0.27122808 -0.078159918 0.12826112 -0.86378543 -338.99954 0 1905300 -338.99954 -338.99954 -0.013031134 -0.087346814 0.20417745 -0.15592404 -338.99954 0 1905400 -338.99954 -338.99954 -0.043792744 -0.025221223 -0.12337486 0.017217852 -338.99954 0 1905500 -338.99954 -338.99954 0.0023669716 0.00056244837 0.0020844498 0.0044540165 -338.99954 0 1905600 -338.99954 -338.99954 0.00014187115 -0.00012299566 0.00026278214 0.00028582698 -338.99954 0 1905700 -338.99954 -338.99954 -7.175812e-09 5.3515397e-08 5.0445876e-08 -1.2548871e-07 -338.99954 0 1905800 -338.99954 -338.99954 3.6269825e-09 1.1804988e-08 3.962326e-09 -4.8863661e-09 -338.99954 0 1905847 -338.99954 -338.99954 -2.0554613e-09 1.5126466e-08 -1.1282223e-08 -1.0010627e-08 -338.99954 0 Loop time of 34.2295 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.999188924 -338.999536765 -338.999536765 Force two-norm initial, final = 0.535947 2.71258e-11 Force max component initial, final = 0.384273 1.7955e-11 Final line search alpha, max atom move = 1 1.7955e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.924 | 31.924 | 31.924 | 0.0 | 93.26 Neigh | 0.3781 | 0.3781 | 0.3781 | 0.0 | 1.10 Comm | 0.65156 | 0.65156 | 0.65156 | 0.0 | 1.90 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.06 Modify | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.05 Other | | 1.236 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 1905847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905847 -338.94138 -338.94138 71.51492 159.60869 -302.73398 357.67006 -338.94138 0 1905900 -338.94241 -338.94241 -14.034728 -30.247303 9.2708438 -21.127723 -338.94241 0 1906000 -338.94244 -338.94244 -0.19230686 -0.73338819 0.62114812 -0.46468052 -338.94244 0 1906100 -338.94244 -338.94244 -0.11278674 1.57572 -0.16946037 -1.7446198 -338.94244 0 1906200 -338.94244 -338.94244 0.094217053 0.66347251 -0.85986805 0.47904669 -338.94244 0 1906300 -338.94244 -338.94244 0.065353072 0.051314307 0.044930921 0.099813988 -338.94244 0 1906368 -338.94244 -338.94244 -0.020682121 -0.040389793 -0.062250314 0.040593744 -338.94244 0 Loop time of 19.7716 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.941379356 -338.942443722 -338.942443722 Force two-norm initial, final = 0.601835 0.000117451 Force max component initial, final = 0.424661 7.39368e-05 Final line search alpha, max atom move = 1 7.39368e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.993 | 17.993 | 17.993 | 0.0 | 91.01 Neigh | 0.51686 | 0.51686 | 0.51686 | 0.0 | 2.61 Comm | 0.36073 | 0.36073 | 0.36073 | 0.0 | 1.82 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.8992 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1906368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906368 -338.85504 -338.85504 108.65345 53.022748 -270.63251 543.57013 -338.85504 0 1906400 -338.85707 -338.85707 -28.542808 -13.677078 17.666403 -89.617749 -338.85707 0 1906500 -338.85729 -338.85729 -0.35980561 -2.6709781 -0.94842035 2.5399816 -338.85729 0 1906600 -338.85729 -338.85729 1.2462224 0.84702086 0.81173109 2.0799153 -338.85729 0 1906700 -338.8573 -338.8573 -0.45862461 -0.96221557 -0.29892103 -0.11473721 -338.8573 0 1906800 -338.8573 -338.8573 0.02761008 0.10062682 -0.21793563 0.20013905 -338.8573 0 1906900 -338.8573 -338.8573 -0.033652615 -0.031301569 -0.031391729 -0.038264548 -338.8573 0 1907000 -338.8573 -338.8573 0.011619145 0.021623739 0.012171716 0.0010619814 -338.8573 0 1907094 -338.8573 -338.8573 0.0023310822 0.0053150992 -0.00035011789 0.0020282655 -338.8573 0 Loop time of 27.5763 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 = -338.855035645 -338.857295313 -338.857295313 Force two-norm initial, final = 0.749422 6.9174e-06 Force max component initial, final = 0.645441 6.31203e-06 Final line search alpha, max atom move = 1 6.31203e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 91.02 Neigh | 0.83935 | 0.83935 | 0.83935 | 0.0 | 3.04 Comm | 0.48093 | 0.48093 | 0.48093 | 0.0 | 1.74 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 1.154 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907094 -338.74469 -338.74469 139.42577 -55.836817 -235.11916 709.23329 -338.74469 0 1907100 -338.74707 -338.74707 3.9658314 39.908609 -19.135276 -8.8758387 -338.74707 0 1907200 -338.74834 -338.74834 -3.1696288 21.23508 -18.13461 -12.609356 -338.74834 0 1907300 -338.74837 -338.74837 -0.19038936 -0.18353466 -0.91073941 0.52310598 -338.74837 0 1907400 -338.74837 -338.74837 -0.73055694 -1.2953177 -0.72885072 -0.16750238 -338.74837 0 1907500 -338.74837 -338.74837 0.25586026 0.90860413 -0.40080353 0.25978019 -338.74837 0 1907600 -338.74837 -338.74837 0.066388186 0.052935711 0.047115189 0.09911366 -338.74837 0 1907700 -338.74837 -338.74837 0.0006748703 0.0012590707 -0.0043785359 0.0051440761 -338.74837 0 1907800 -338.74837 -338.74837 -1.1072902e-05 -1.0504208e-05 -1.083818e-05 -1.187632e-05 -338.74837 0 1907900 -338.74837 -338.74837 9.6868045e-08 5.7522464e-08 -2.105591e-07 4.4364078e-07 -338.74837 0 1907910 -338.74837 -338.74837 5.1904551e-08 3.9108205e-07 4.4024966e-07 -6.7561806e-07 -338.74837 0 Loop time of 31.374 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.744693708 -338.748371302 -338.748371302 Force two-norm initial, final = 0.924637 1.06799e-09 Force max component initial, final = 0.842277 8.02168e-10 Final line search alpha, max atom move = 1 8.02168e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.938 | 27.938 | 27.938 | 0.0 | 89.05 Neigh | 1.4672 | 1.4672 | 1.4672 | 0.0 | 4.68 Comm | 0.47521 | 0.47521 | 0.47521 | 0.0 | 1.51 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.01 Other | | 1.491 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 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 : 1907910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907910 -338.61714 -338.61714 163.68958 -153.10305 -196.41148 840.58327 -338.61714 0 1908000 -338.62207 -338.62207 -23.354848 -49.348398 -4.035425 -16.68072 -338.62207 0 1908100 -338.6221 -338.6221 -0.44447486 -0.080537648 -3.942722 2.689835 -338.6221 0 1908200 -338.6221 -338.6221 0.30844768 0.61556125 0.71381967 -0.40403789 -338.6221 0 1908300 -338.6221 -338.6221 0.31259929 0.57150978 -0.2028331 0.56912118 -338.6221 0 1908400 -338.6221 -338.6221 0.057589033 -0.0038566504 0.087587805 0.089035945 -338.6221 0 1908500 -338.6221 -338.6221 0.043798762 0.0117418 0.082459261 0.037195226 -338.6221 0 1908600 -338.6221 -338.6221 -0.0037476167 0.0036175302 -0.010161272 -0.0046991079 -338.6221 0 1908700 -338.6221 -338.6221 0.0021304477 0.0039981703 0.0017660497 0.00062712308 -338.6221 0 1908785 -338.6221 -338.6221 0.0020782386 0.00039268188 0.0026842379 0.0031577961 -338.6221 0 Loop time of 33.2908 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.617136269 -338.622097226 -338.622097226 Force two-norm initial, final = 1.08217 5.02682e-06 Force max component initial, final = 0.998464 3.74995e-06 Final line search alpha, max atom move = 1 3.74995e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.024 | 30.024 | 30.024 | 0.0 | 90.19 Neigh | 1.0855 | 1.0855 | 1.0855 | 0.0 | 3.26 Comm | 0.75309 | 0.75309 | 0.75309 | 0.0 | 2.26 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.043192 | 0.043192 | 0.043192 | 0.0 | 0.13 Other | | 1.385 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1908785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908785 -338.48004 -338.48004 177.13655 -229.41104 -160.37261 921.1933 -338.48004 0 1908800 -338.48496 -338.48496 -27.506355 -118.18586 -37.906387 73.573184 -338.48496 0 1908900 -338.4858 -338.4858 7.3125722 8.3402549 26.965729 -13.368267 -338.4858 0 1909000 -338.48582 -338.48582 0.75685444 0.98377108 -0.71991742 2.0067096 -338.48582 0 1909100 -338.48582 -338.48582 -0.13935516 -0.92412215 0.3494531 0.15660356 -338.48582 0 1909200 -338.48582 -338.48582 0.24110067 0.32853953 0.18130486 0.21345762 -338.48582 0 1909300 -338.48582 -338.48582 0.0047150444 -0.20506678 -0.001542917 0.22075483 -338.48582 0 1909400 -338.48582 -338.48582 -0.037579301 -0.077672572 -0.086964549 0.051899218 -338.48582 0 1909500 -338.48582 -338.48582 0.057093837 0.010168909 -0.0049181699 0.16603077 -338.48582 0 1909600 -338.48582 -338.48582 -0.0015086414 -0.0021944237 1.2478334e-05 -0.0023439789 -338.48582 0 1909630 -338.48582 -338.48582 -0.0081554408 -0.00049979059 0.0046158672 -0.028582399 -338.48582 0 Loop time of 31.9144 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.480041895 -338.485819278 -338.485819278 Force two-norm initial, final = 1.18795 3.52561e-05 Force max component initial, final = 1.09448 3.39505e-05 Final line search alpha, max atom move = 1 3.39505e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.062 | 29.062 | 29.062 | 0.0 | 91.06 Neigh | 0.77632 | 0.77632 | 0.77632 | 0.0 | 2.43 Comm | 0.50508 | 0.50508 | 0.50508 | 0.0 | 1.58 Output | 0.016827 | 0.016827 | 0.016827 | 0.0 | 0.05 Modify | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.01 Other | | 1.552 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76446 ave 76446 max 76446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76446 Ave neighs/atom = 659.017 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 : 1909630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909630 -338.34074 -338.34074 184.07849 -279.5938 -125.81503 957.64429 -338.34074 0 1909700 -338.34665 -338.34665 -2.3388633 -1.5420394 -0.43585632 -5.038694 -338.34665 0 1909800 -338.34676 -338.34676 0.33582464 7.8474363 1.544993 -8.3849553 -338.34676 0 1909900 -338.34676 -338.34676 0.43083122 -0.045668936 -0.72637752 2.0645401 -338.34676 0 1910000 -338.34676 -338.34676 -0.21434697 -0.39408676 0.18297595 -0.4319301 -338.34676 0 1910100 -338.34676 -338.34676 0.011358624 -0.0057334728 -0.031932407 0.071741751 -338.34676 0 1910200 -338.34676 -338.34676 -0.009903235 0.012877404 -0.026802814 -0.015784295 -338.34676 0 1910300 -338.34676 -338.34676 0.0066784971 0.0071346772 0.0143899 -0.0014890863 -338.34676 0 1910400 -338.34676 -338.34676 6.0020544e-05 -1.2369251e-05 -5.9133748e-05 0.00025156463 -338.34676 0 1910500 -338.34676 -338.34676 2.9541253e-07 6.0555607e-07 8.6074689e-08 1.9460683e-07 -338.34676 0 1910600 -338.34676 -338.34676 4.5081527e-09 1.3810474e-08 8.9531909e-09 -9.2392068e-09 -338.34676 0 1910612 -338.34676 -338.34676 -4.0119177e-09 -6.9792914e-09 -5.3015529e-09 2.4509129e-10 -338.34676 0 Loop time of 37.1519 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.340738336 -338.346763838 -338.346763838 Force two-norm initial, final = 1.23957 1.10003e-11 Force max component initial, final = 1.13809 8.29892e-12 Final line search alpha, max atom move = 1 8.29892e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.565 | 33.565 | 33.565 | 0.0 | 90.35 Neigh | 1.1096 | 1.1096 | 1.1096 | 0.0 | 2.99 Comm | 0.81771 | 0.81771 | 0.81771 | 0.0 | 2.20 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.023021 | 0.023021 | 0.023021 | 0.0 | 0.06 Other | | 1.636 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 1910612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910612 -338.20564 -338.20564 182.13416 -307.48797 -96.126622 950.01708 -338.20564 0 1910700 -338.21123 -338.21123 47.638672 47.001634 49.939292 45.975091 -338.21123 0 1910800 -338.21136 -338.21136 7.1126473 4.1185486 5.9146145 11.304779 -338.21136 0 1910900 -338.21137 -338.21137 3.5447666 3.2639867 4.6493125 2.7210008 -338.21137 0 1911000 -338.21137 -338.21137 -0.27653795 -2.1831227 0.19233216 1.1611767 -338.21137 0 1911100 -338.21137 -338.21137 0.069543037 -0.27108263 0.96197433 -0.48226258 -338.21137 0 1911200 -338.21137 -338.21137 0.28502435 0.1756538 0.58729528 0.092123967 -338.21137 0 1911300 -338.21137 -338.21137 -0.28843675 -0.11596038 -0.09156115 -0.65778871 -338.21137 0 1911400 -338.21137 -338.21137 0.0089973263 -0.068116156 0.10446041 -0.0093522777 -338.21137 0 1911500 -338.21137 -338.21137 -0.0027533899 -0.0041333867 0.0018860045 -0.0060127875 -338.21137 0 1911600 -338.21137 -338.21137 0.0069713744 0.011020541 0.00830769 0.0015858922 -338.21137 0 1911601 -338.21137 -338.21137 -0.00086560399 -0.0020053189 0.0016384042 -0.0022298973 -338.21137 0 Loop time of 38.7219 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.205640531 -338.211371327 -338.211371327 Force two-norm initial, final = 1.23534 5.83873e-06 Force max component initial, final = 1.12936 2.65029e-06 Final line search alpha, max atom move = 1 2.65029e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.333 | 33.333 | 33.333 | 0.0 | 86.08 Neigh | 2.5961 | 2.5961 | 2.5961 | 0.0 | 6.70 Comm | 0.95896 | 0.95896 | 0.95896 | 0.0 | 2.48 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.11 Other | | 1.79 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 208 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 : 1911601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911601 -338.07997 -338.07997 167.49418 -316.14808 -75.341253 893.97189 -338.07997 0 1911700 -338.08489 -338.08489 38.395299 16.496525 51.916966 46.772406 -338.08489 0 1911800 -338.08495 -338.08495 -5.269459 -4.2747969 -3.9685721 -7.565008 -338.08495 0 1911900 -338.08496 -338.08496 1.6026952 1.8229751 -0.24625901 3.2313696 -338.08496 0 1912000 -338.08496 -338.08496 -0.24766682 -0.075492511 -1.1702587 0.50275076 -338.08496 0 1912100 -338.08496 -338.08496 0.061650809 -0.31808318 -0.24179145 0.74482705 -338.08496 0 1912200 -338.08496 -338.08496 -0.27452137 -0.24326749 -0.39626791 -0.18402871 -338.08496 0 1912300 -338.08496 -338.08496 0.38897089 0.6174581 0.78720862 -0.23775406 -338.08496 0 1912400 -338.08496 -338.08496 0.19821753 0.43866227 0.069689799 0.086300519 -338.08496 0 1912500 -338.08496 -338.08496 -0.067361687 0.1287399 -0.34945974 0.018634781 -338.08496 0 1912600 -338.08496 -338.08496 0.020890463 0.025298807 0.011391992 0.02598059 -338.08496 0 1912679 -338.08496 -338.08496 -0.00043481879 -0.00048919189 -0.00039193263 -0.00042333185 -338.08496 0 Loop time of 41.8972 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.079972599 -338.084956492 -338.084956492 Force two-norm initial, final = 1.17068 1.59967e-06 Force max component initial, final = 1.06304 5.82014e-07 Final line search alpha, max atom move = 1 5.82014e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.391 | 37.391 | 37.391 | 0.0 | 89.25 Neigh | 2.0479 | 2.0479 | 2.0479 | 0.0 | 4.89 Comm | 0.82643 | 0.82643 | 0.82643 | 0.0 | 1.97 Output | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.05 Modify | 0.0028555 | 0.0028555 | 0.0028555 | 0.0 | 0.01 Other | | 1.608 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912679 -337.96766 -337.96766 152.9821 -298.22013 -54.952462 812.11888 -337.96766 0 1912700 -337.97121 -337.97121 16.558104 9.1193647 27.365082 13.189865 -337.97121 0 1912800 -337.97166 -337.97166 -3.6259536 -12.325004 -16.234754 17.681898 -337.97166 0 1912900 -337.97167 -337.97167 -1.6956854 0.81081875 -1.6106268 -4.287248 -337.97167 0 1913000 -337.97167 -337.97167 -0.55899233 -1.0687439 -0.58041502 -0.02781805 -337.97167 0 1913100 -337.97167 -337.97167 -0.00559894 -0.057682391 -0.022127477 0.063013047 -337.97167 0 1913200 -337.97167 -337.97167 0.016514244 0.060983308 0.031476108 -0.042916684 -337.97167 0 1913300 -337.97167 -337.97167 0.032846681 0.046649679 0.044036576 0.0078537873 -337.97167 0 1913323 -337.97167 -337.97167 0.01138401 0.028291485 0.021275535 -0.01541499 -337.97167 0 Loop time of 24.5382 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.96765999 -337.971674549 -337.971674549 Force two-norm initial, final = 1.06612 5.3166e-05 Force max component initial, final = 0.965979 3.36675e-05 Final line search alpha, max atom move = 1 3.36675e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.212 | 22.212 | 22.212 | 0.0 | 90.52 Neigh | 0.9729 | 0.9729 | 0.9729 | 0.0 | 3.96 Comm | 0.43732 | 0.43732 | 0.43732 | 0.0 | 1.78 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.01 Other | | 0.9144 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913323 -337.87167 -337.87167 129.61837 -268.41406 -40.513959 697.78313 -337.87167 0 1913400 -337.87455 -337.87455 -3.9865706 -5.3603497 -4.4199858 -2.1793764 -337.87455 0 1913500 -337.87461 -337.87461 -0.16543502 -0.75396896 0.93874499 -0.68108108 -337.87461 0 1913600 -337.87461 -337.87461 -1.4790453 -2.6229354 -1.6730601 -0.14114027 -337.87461 0 1913700 -337.87461 -337.87461 -0.0042889177 -0.0913508 0.024359863 0.054124184 -337.87461 0 1913800 -337.87461 -337.87461 0.059172938 0.10645522 0.042245528 0.028818065 -337.87461 0 1913900 -337.87461 -337.87461 -0.043641257 -0.038825372 -0.050016786 -0.042081613 -337.87461 0 1914000 -337.87461 -337.87461 -0.0098830357 -0.002975778 -0.07487105 0.048197721 -337.87461 0 1914070 -337.87461 -337.87461 -0.00046025444 -0.00031373577 0.009880772 -0.0109478 -337.87461 0 Loop time of 28.4215 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.871669841 -337.874609167 -337.874609167 Force two-norm initial, final = 0.920504 1.86868e-05 Force max component initial, final = 0.830199 1.30238e-05 Final line search alpha, max atom move = 1 1.30238e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 25.46 | 25.46 | 0.0 | 89.58 Neigh | 1.0326 | 1.0326 | 1.0326 | 0.0 | 3.63 Comm | 0.59932 | 0.59932 | 0.59932 | 0.0 | 2.11 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 1.327 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914070 -337.79407 -337.79407 105.44977 -223.19501 -28.512602 568.05691 -337.79407 0 1914100 -337.79588 -337.79588 -4.8782837 -6.5914919 -2.6267011 -5.416658 -337.79588 0 1914200 -337.796 -337.796 -3.0766179 -7.9667042 0.44108591 -1.7042354 -337.796 0 1914300 -337.796 -337.796 0.46717008 -0.46453639 0.10464477 1.7614019 -337.796 0 1914400 -337.796 -337.796 0.071219752 0.44589246 0.23304739 -0.4652806 -337.796 0 1914500 -337.796 -337.796 -0.051924453 0.014110361 0.011447506 -0.18133123 -337.796 0 1914600 -337.796 -337.796 -0.10422129 -0.074972825 -0.08272659 -0.15496444 -337.796 0 1914700 -337.796 -337.796 -0.0018375365 -9.2359287e-05 -0.0026724322 -0.0027478179 -337.796 0 1914741 -337.796 -337.796 0.00014677355 0.00025440284 0.0017941097 -0.0016081919 -337.796 0 Loop time of 25.1403 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.794068622 -337.795997752 -337.795997752 Force two-norm initial, final = 0.750926 3.47578e-06 Force max component initial, final = 0.676009 2.13534e-06 Final line search alpha, max atom move = 1 2.13534e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.995 | 22.995 | 22.995 | 0.0 | 91.47 Neigh | 0.71108 | 0.71108 | 0.71108 | 0.0 | 2.83 Comm | 0.3619 | 0.3619 | 0.3619 | 0.0 | 1.44 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.01 Other | | 1.07 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 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 : 1914741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914741 -337.73631 -337.73631 79.463829 -169.3282 -17.745356 425.46504 -337.73631 0 1914800 -337.73736 -337.73736 10.324476 19.72689 0.8490945 10.397444 -337.73736 0 1914900 -337.73739 -337.73739 -0.55904054 -1.4052895 0.78441144 -1.0562435 -337.73739 0 1915000 -337.73739 -337.73739 -1.2303702 -1.3381913 -0.49135935 -1.86156 -337.73739 0 1915100 -337.73739 -337.73739 0.33917914 0.067787321 0.26430288 0.68544723 -337.73739 0 1915200 -337.73739 -337.73739 0.061884322 0.10241268 0.021699804 0.06154048 -337.73739 0 1915300 -337.73739 -337.73739 -0.0097249194 -0.0029924587 0.0020788187 -0.028261118 -337.73739 0 1915400 -337.73739 -337.73739 -0.0064169813 -0.01463379 -0.0092173579 0.0046002038 -337.73739 0 1915500 -337.73739 -337.73739 5.31963e-06 -0.00017789629 0.00014673215 4.7123029e-05 -337.73739 0 1915600 -337.73739 -337.73739 -1.2604771e-07 1.6048297e-06 -4.9490066e-07 -1.4880721e-06 -337.73739 0 1915691 -337.73739 -337.73739 -2.4166012e-09 -7.6845855e-09 8.5717506e-10 -4.2239313e-10 -337.73739 0 Loop time of 35.2199 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.736311117 -337.73738801 -337.73738801 Force two-norm initial, final = 0.563074 9.6686e-12 Force max component initial, final = 0.506415 9.14899e-12 Final line search alpha, max atom move = 1 9.14899e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.436 | 32.436 | 32.436 | 0.0 | 92.09 Neigh | 0.63319 | 0.63319 | 0.63319 | 0.0 | 1.80 Comm | 0.64875 | 0.64875 | 0.64875 | 0.0 | 1.84 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.01 Other | | 1.499 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915691 -337.69937 -337.69937 49.082623 -111.88959 -11.498063 270.63552 -337.69937 0 1915700 -337.69972 -337.69972 -27.889437 -19.232088 -26.44428 -37.991945 -337.69972 0 1915800 -337.69981 -337.69981 -9.9292552 -8.7715151 -17.747719 -3.2685317 -337.69981 0 1915900 -337.69981 -337.69981 -0.67099698 -1.3143152 -1.2213613 0.52268559 -337.69981 0 1916000 -337.69981 -337.69981 0.24627163 -0.50738908 0.46586694 0.78033704 -337.69981 0 1916100 -337.69981 -337.69981 -0.20629509 -0.21987878 -0.75256594 0.35355944 -337.69981 0 1916200 -337.69981 -337.69981 0.085571605 -0.0406105 0.06777749 0.22954782 -337.69981 0 1916300 -337.69981 -337.69981 0.021894614 0.034561462 -0.022243332 0.053365712 -337.69981 0 1916400 -337.69981 -337.69981 0.096909875 0.18778449 0.086072149 0.016872985 -337.69981 0 1916500 -337.69981 -337.69981 -0.022093148 0.013501063 -0.034998522 -0.044781986 -337.69981 0 1916533 -337.69981 -337.69981 -0.014927488 -0.028194663 -0.023814285 0.0072264854 -337.69981 0 Loop time of 31.2765 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.699366545 -337.699812475 -337.699812475 Force two-norm initial, final = 0.360258 4.72136e-05 Force max component initial, final = 0.322174 3.35693e-05 Final line search alpha, max atom move = 1 3.35693e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.85 | 28.85 | 28.85 | 0.0 | 92.24 Neigh | 0.45689 | 0.45689 | 0.45689 | 0.0 | 1.46 Comm | 0.60414 | 0.60414 | 0.60414 | 0.0 | 1.93 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.01 Other | | 1.363 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916533 -337.68378 -337.68378 21.507984 -46.691837 -3.8458457 115.06163 -337.68378 0 1916600 -337.68386 -337.68386 -1.7652933 -0.05160362 -4.2444114 -0.99986497 -337.68386 0 1916700 -337.68386 -337.68386 0.84366429 1.4552196 -0.2588464 1.3346196 -337.68386 0 1916800 -337.68387 -337.68387 0.44093339 -0.015838939 0.33993538 0.99870374 -337.68387 0 1916900 -337.68387 -337.68387 -0.03478843 -0.064086149 -0.083532072 0.043252932 -337.68387 0 1917000 -337.68387 -337.68387 0.033244781 0.00074288631 0.073925127 0.025066331 -337.68387 0 1917100 -337.68387 -337.68387 -0.0048710157 -0.026710977 -0.06516618 0.07726411 -337.68387 0 1917200 -337.68387 -337.68387 -0.0007313689 0.037699457 0.0099459677 -0.049839532 -337.68387 0 1917300 -337.68387 -337.68387 0.0025881047 0.018643387 0.015962092 -0.026841166 -337.68387 0 1917400 -337.68387 -337.68387 0.0089286968 0.008409289 0.011787025 0.0065897761 -337.68387 0 1917500 -337.68387 -337.68387 0.015407123 0.013610557 0.01953123 0.013079583 -337.68387 0 1917600 -337.68387 -337.68387 0.0017650587 0.0048283221 -0.0012694386 0.0017362926 -337.68387 0 1917700 -337.68387 -337.68387 2.7359006e-07 1.2004989e-05 -3.4652162e-06 -7.7190031e-06 -337.68387 0 1917800 -337.68387 -337.68387 7.422318e-08 1.0369628e-07 -6.9081191e-08 1.8805445e-07 -337.68387 0 1917900 -337.68387 -337.68387 8.2602617e-10 1.4858086e-09 1.8690111e-09 -8.7674127e-10 -337.68387 0 1917914 -337.68387 -337.68387 1.1041021e-09 4.4641463e-10 1.3535811e-09 1.5123105e-09 -337.68387 0 Loop time of 50.5402 on 1 procs for 1381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.683775487 -337.683865307 -337.683865307 Force two-norm initial, final = 0.153249 3.70719e-12 Force max component initial, final = 0.136986 1.80044e-12 Final line search alpha, max atom move = 1 1.80044e-12 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.44 | 47.44 | 47.44 | 0.0 | 93.86 Neigh | 0.19727 | 0.19727 | 0.19727 | 0.0 | 0.39 Comm | 0.60287 | 0.60287 | 0.60287 | 0.0 | 1.19 Output | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.00 Modify | 0.0036914 | 0.0036914 | 0.0036914 | 0.0 | 0.01 Other | | 2.296 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917914 -337.68977 -337.68977 -8.8598007 15.047836 1.86264 -43.489879 -337.68977 0 1918000 -337.68979 -337.68979 -0.03731464 -0.55858218 0.64057607 -0.19393781 -337.68979 0 1918100 -337.68979 -337.68979 0.25522282 -0.48572096 0.35752619 0.89386323 -337.68979 0 1918200 -337.68979 -337.68979 -0.64839934 -0.55692065 -0.82498044 -0.56329692 -337.68979 0 1918300 -337.68979 -337.68979 0.3628986 0.81140068 0.1955061 0.08178902 -337.68979 0 1918400 -337.68979 -337.68979 -0.018997441 -0.17839728 0.18270087 -0.061295914 -337.68979 0 1918500 -337.68979 -337.68979 -0.079869566 -0.12949944 0.039195109 -0.14930437 -337.68979 0 1918600 -337.68979 -337.68979 0.00065429661 0.00019242382 0.00083536454 0.00093510149 -337.68979 0 1918616 -337.68979 -337.68979 0.00013463636 -0.00040694079 0.00059017054 0.00022067933 -337.68979 0 Loop time of 25.8087 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.689772739 -337.689794937 -337.689794937 Force two-norm initial, final = 0.0583306 9.58254e-07 Force max component initial, final = 0.0517787 7.02643e-07 Final line search alpha, max atom move = 1 7.02643e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.121 | 24.121 | 24.121 | 0.0 | 93.46 Neigh | 0.21423 | 0.21423 | 0.21423 | 0.0 | 0.83 Comm | 0.55244 | 0.55244 | 0.55244 | 0.0 | 2.14 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.01 Other | | 0.9189 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76310 ave 76310 max 76310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76310 Ave neighs/atom = 657.845 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 : 1918616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918616 -337.71728 -337.71728 -36.519208 78.640707 9.1262835 -197.32462 -337.71728 0 1918700 -337.71752 -337.71752 -13.024684 -16.332829 -13.722646 -9.0185761 -337.71752 0 1918800 -337.71752 -337.71752 0.076941309 0.27677828 -0.0497365 0.0037821511 -337.71752 0 1918900 -337.71752 -337.71752 -0.19210426 -0.23053404 -0.17107224 -0.17470651 -337.71752 0 1919000 -337.71752 -337.71752 0.049284266 0.008775962 0.12208938 0.016987451 -337.71752 0 1919100 -337.71752 -337.71752 0.013854215 -0.010854642 0.026275263 0.026142024 -337.71752 0 1919200 -337.71752 -337.71752 0.014118511 0.015598136 0.0097100305 0.017047367 -337.71752 0 1919300 -337.71752 -337.71752 -0.0004133361 -3.8526145e-05 -9.3033314e-05 -0.0011084489 -337.71752 0 1919400 -337.71752 -337.71752 1.090289e-07 3.7246611e-07 8.9625718e-08 -1.3500512e-07 -337.71752 0 1919500 -337.71752 -337.71752 -1.1719238e-08 -1.2974526e-09 -3.0902674e-08 -2.9575866e-09 -337.71752 0 1919526 -337.71752 -337.71752 2.7524635e-10 1.7189282e-09 2.3300726e-09 -3.2232617e-09 -337.71752 0 Loop time of 33.6553 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.717278865 -337.717524314 -337.717524314 Force two-norm initial, final = 0.261509 7.70788e-12 Force max component initial, final = 0.234929 3.83763e-12 Final line search alpha, max atom move = 1 3.83763e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 92.00 Neigh | 0.32993 | 0.32993 | 0.32993 | 0.0 | 0.98 Comm | 0.59832 | 0.59832 | 0.59832 | 0.0 | 1.78 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.022747 | 0.022747 | 0.022747 | 0.0 | 0.07 Other | | 1.743 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919526 -337.76588 -337.76588 -63.754948 139.10532 15.671953 -346.04211 -337.76588 0 1919600 -337.7666 -337.7666 -22.124856 -30.293795 -18.529054 -17.551719 -337.7666 0 1919700 -337.76662 -337.76662 -3.4057977 -6.8425378 -6.6460169 3.2711616 -337.76662 0 1919800 -337.76663 -337.76663 0.60513912 -0.48439184 0.76752879 1.5322804 -337.76663 0 1919900 -337.76663 -337.76663 0.12803357 0.26861461 -0.061016048 0.17650214 -337.76663 0 1920000 -337.76663 -337.76663 0.049913802 0.063533633 0.08225049 0.0039572818 -337.76663 0 1920034 -337.76663 -337.76663 0.029714931 0.066269958 0.039537273 -0.016662437 -337.76663 0 Loop time of 19.217 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.765884889 -337.766625232 -337.766625232 Force two-norm initial, final = 0.458664 9.44243e-05 Force max component initial, final = 0.41196 7.88772e-05 Final line search alpha, max atom move = 1 7.88772e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.444 | 17.444 | 17.444 | 0.0 | 90.77 Neigh | 0.56744 | 0.56744 | 0.56744 | 0.0 | 2.95 Comm | 0.42651 | 0.42651 | 0.42651 | 0.0 | 2.22 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.01 Other | | 0.7776 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 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 : 1920034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920034 -337.83481 -337.83481 -89.106566 192.90653 24.282913 -484.50914 -337.83481 0 1920100 -337.83624 -337.83624 31.190095 34.010385 65.971622 -6.411723 -337.83624 0 1920200 -337.83627 -337.83627 2.0842372 3.2557774 3.2652057 -0.26827152 -337.83627 0 1920300 -337.83627 -337.83627 0.87973337 0.6010261 1.1239947 0.91417929 -337.83627 0 1920400 -337.83627 -337.83627 0.19743929 0.52088273 0.42170117 -0.35026601 -337.83627 0 1920500 -337.83627 -337.83627 0.073922446 0.16637606 0.17526859 -0.11987731 -337.83627 0 1920600 -337.83627 -337.83627 -0.061954795 0.00020718236 -0.12326905 -0.062802516 -337.83627 0 1920612 -337.83627 -337.83627 -0.029227925 -0.0044305891 -0.072939119 -0.010314067 -337.83627 0 Loop time of 22.0328 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 = -337.834805015 -337.836273487 -337.836273487 Force two-norm initial, final = 0.641493 0.000110387 Force max component initial, final = 0.576734 8.68127e-05 Final line search alpha, max atom move = 1 8.68127e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.859 | 19.859 | 19.859 | 0.0 | 90.13 Neigh | 0.75075 | 0.75075 | 0.75075 | 0.0 | 3.41 Comm | 0.48757 | 0.48757 | 0.48757 | 0.0 | 2.21 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.9339 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 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 : 1920612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920612 -337.9228 -337.9228 -113.1203 238.12898 33.12548 -610.61535 -337.9228 0 1920700 -337.92512 -337.92512 -33.977444 13.315646 -47.751632 -67.496347 -337.92512 0 1920800 -337.92517 -337.92517 0.022003307 1.6095862 1.5457069 -3.0892832 -337.92517 0 1920900 -337.92517 -337.92517 -0.47167212 -0.22187846 0.16734306 -1.360481 -337.92517 0 1921000 -337.92517 -337.92517 0.060592478 0.6057069 0.16841442 -0.59234388 -337.92517 0 1921100 -337.92517 -337.92517 -0.062048826 0.085979047 -0.13102408 -0.14110145 -337.92517 0 1921200 -337.92517 -337.92517 0.070038015 -0.13665967 0.14717638 0.19959733 -337.92517 0 1921300 -337.92517 -337.92517 0.0079679156 0.013308618 -0.0010217437 0.011616872 -337.92517 0 1921400 -337.92517 -337.92517 -0.00015949809 -0.0002932419 -4.0406185e-05 -0.00014484619 -337.92517 0 1921500 -337.92517 -337.92517 8.5885186e-08 -3.6692346e-07 -9.8546878e-08 7.2312589e-07 -337.92517 0 1921521 -337.92517 -337.92517 -1.1140201e-07 -1.7980109e-07 -1.0467815e-07 -4.97268e-08 -337.92517 0 Loop time of 34.048 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.922802476 -337.925174992 -337.925174992 Force two-norm initial, final = 0.806523 2.5647e-10 Force max component initial, final = 0.726722 2.13909e-10 Final line search alpha, max atom move = 1 2.13909e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.008 | 31.008 | 31.008 | 0.0 | 91.07 Neigh | 0.96342 | 0.96342 | 0.96342 | 0.0 | 2.83 Comm | 0.4949 | 0.4949 | 0.4949 | 0.0 | 1.45 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0024097 | 0.0024097 | 0.0024097 | 0.0 | 0.01 Other | | 1.578 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1921521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921521 -338.02806 -338.02806 -134.47103 271.11201 46.204657 -720.72974 -338.02806 0 1921600 -338.03136 -338.03136 -7.445325 3.9941978 -13.02109 -13.309083 -338.03136 0 1921700 -338.03143 -338.03143 -0.25184922 0.73912157 -1.7153688 0.22069955 -338.03143 0 1921800 -338.03143 -338.03143 0.5155173 0.55144512 -0.15738786 1.1524946 -338.03143 0 1921900 -338.03143 -338.03143 0.2443079 0.62327557 -0.01897459 0.12862272 -338.03143 0 1922000 -338.03143 -338.03143 0.10420245 0.12412791 0.041088744 0.1473907 -338.03143 0 1922100 -338.03143 -338.03143 0.0052220694 0.0067999733 0.004234538 0.0046316967 -338.03143 0 1922200 -338.03143 -338.03143 0.0060723722 0.010699737 0.0058235753 0.0016938047 -338.03143 0 1922298 -338.03143 -338.03143 -1.130703e-08 4.3072697e-05 -4.6152529e-05 3.045911e-06 -338.03143 0 Loop time of 29.2033 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.028056863 -338.03142703 -338.03142703 Force two-norm initial, final = 0.948336 7.56361e-08 Force max component initial, final = 0.857594 5.49069e-08 Final line search alpha, max atom move = 1 5.49069e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.544 | 26.544 | 26.544 | 0.0 | 90.89 Neigh | 0.83209 | 0.83209 | 0.83209 | 0.0 | 2.85 Comm | 0.4146 | 0.4146 | 0.4146 | 0.0 | 1.42 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.01 Other | | 1.41 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922298 -338.14805 -338.14805 -152.35971 291.34425 60.981489 -809.40488 -338.14805 0 1922300 -338.14846 -338.14846 -174.21368 -259.6077 -204.16325 -58.870104 -338.14846 0 1922400 -338.15231 -338.15231 9.4898427 3.0936054 63.64005 -38.264128 -338.15231 0 1922500 -338.15239 -338.15239 0.54773958 0.95526344 0.38031524 0.30764007 -338.15239 0 1922600 -338.15239 -338.15239 0.55168354 1.3379362 0.2441965 0.072917943 -338.15239 0 1922700 -338.15239 -338.15239 -0.032907027 -0.11899991 0.015579679 0.0046991445 -338.15239 0 1922800 -338.15239 -338.15239 -0.019768613 0.0075175315 -0.022955429 -0.04386794 -338.15239 0 1922900 -338.15239 -338.15239 -0.03395561 -0.010553484 -0.023299926 -0.068013421 -338.15239 0 1923000 -338.15239 -338.15239 -0.0056330546 -0.0085878596 -0.0027251331 -0.005586171 -338.15239 0 1923100 -338.15239 -338.15239 0.00081458753 2.3071069e-05 0.0014422022 0.00097848934 -338.15239 0 1923187 -338.15239 -338.15239 -1.1219723e-07 -8.7494372e-07 2.3746536e-06 -1.8363016e-06 -338.15239 0 Loop time of 33.7006 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.148046948 -338.15239064 -338.15239064 Force two-norm initial, final = 1.06055 4.01779e-09 Force max component initial, final = 0.962872 2.82432e-09 Final line search alpha, max atom move = 1 2.82432e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.417 | 30.417 | 30.417 | 0.0 | 90.26 Neigh | 1.1622 | 1.1622 | 1.1622 | 0.0 | 3.45 Comm | 0.5414 | 0.5414 | 0.5414 | 0.0 | 1.61 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.022605 | 0.022605 | 0.022605 | 0.0 | 0.07 Other | | 1.557 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76582 ave 76582 max 76582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76582 Ave neighs/atom = 660.19 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923187 -338.27924 -338.27924 -164.66364 292.77866 81.066453 -867.83603 -338.27924 0 1923200 -338.2831 -338.2831 -56.201417 77.094336 -93.633176 -152.06541 -338.2831 0 1923300 -338.2843 -338.2843 -11.049553 32.279073 -33.873107 -31.554624 -338.2843 0 1923400 -338.28438 -338.28438 -0.63958913 -0.5747003 -0.33973024 -1.0043368 -338.28438 0 1923500 -338.28438 -338.28438 -0.28185132 -0.19418949 0.89196075 -1.5433252 -338.28438 0 1923600 -338.28438 -338.28438 0.073294165 -0.1040693 0.53548344 -0.21153164 -338.28438 0 1923700 -338.28438 -338.28438 0.035759334 0.04326009 0.022641487 0.041376425 -338.28438 0 1923743 -338.28438 -338.28438 0.059212133 0.047413807 0.1233483 0.006874294 -338.28438 0 Loop time of 21.4336 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.279238337 -338.284383046 -338.284383046 Force two-norm initial, final = 1.13154 0.000166576 Force max component initial, final = 1.0321 0.000146661 Final line search alpha, max atom move = 1 0.000146661 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 86.87 Neigh | 1.4055 | 1.4055 | 1.4055 | 0.0 | 6.56 Comm | 0.54782 | 0.54782 | 0.54782 | 0.0 | 2.56 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.01 Other | | 0.8587 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 103 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923743 -338.41704 -338.41704 -170.40732 276.25921 105.98739 -893.46856 -338.41704 0 1923800 -338.42242 -338.42242 1.468315 -29.700592 -24.300796 58.406332 -338.42242 0 1923900 -338.42265 -338.42265 2.3160751 0.19232466 -6.1616155 12.917516 -338.42265 0 1924000 -338.42266 -338.42266 0.53235179 -2.2066691 2.0827726 1.7209518 -338.42266 0 1924100 -338.42266 -338.42266 1.9968085 2.9643098 0.79704543 2.2290702 -338.42266 0 1924200 -338.42266 -338.42266 0.16315549 0.1263572 0.17328139 0.18982789 -338.42266 0 1924300 -338.42266 -338.42266 0.28203652 0.24561712 0.41605491 0.18443753 -338.42266 0 1924400 -338.42266 -338.42266 0.094602403 0.079406672 0.12921479 0.075185745 -338.42266 0 1924500 -338.42266 -338.42266 0.013015136 0.013469979 0.01166214 0.013913288 -338.42266 0 1924600 -338.42266 -338.42266 -0.0049970868 -0.0042680826 -0.0083143938 -0.0024087841 -338.42266 0 1924700 -338.42266 -338.42266 -0.00041938324 -0.00055429876 -0.00030046566 -0.0004033853 -338.42266 0 1924800 -338.42266 -338.42266 1.7061469e-06 1.9671198e-06 1.7267256e-06 1.4245953e-06 -338.42266 0 1924900 -338.42266 -338.42266 -7.98105e-10 -1.1353671e-09 7.2196655e-09 -8.4786135e-09 -338.42266 0 1925000 -338.42266 -338.42266 2.4701049e-10 -7.3720847e-10 -2.9960399e-10 1.7778439e-09 -338.42266 0 Loop time of 46.8544 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.417042043 -338.42266281 -338.42266281 Force two-norm initial, final = 1.15916 3.9291e-12 Force max component initial, final = 1.06228 2.11422e-12 Final line search alpha, max atom move = 1 2.11422e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.635 | 42.635 | 42.635 | 0.0 | 90.99 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 2.43 Comm | 0.97041 | 0.97041 | 0.97041 | 0.0 | 2.07 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.023691 | 0.023691 | 0.023691 | 0.0 | 0.05 Other | | 2.086 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925000 -338.55561 -338.55561 -169.42718 236.97918 135.03596 -880.29667 -338.55561 0 1925100 -338.56121 -338.56121 -29.758466 -21.348837 -20.615569 -47.31099 -338.56121 0 1925200 -338.56124 -338.56124 0.19178434 0.88459206 -0.088652615 -0.22058642 -338.56124 0 1925300 -338.56124 -338.56124 0.42874083 1.3067918 0.51784009 -0.53840936 -338.56124 0 1925400 -338.56124 -338.56124 -0.69880108 -0.10738167 -0.83989065 -1.1491309 -338.56124 0 1925500 -338.56124 -338.56124 -0.016206973 -0.021869186 -0.014777479 -0.011974253 -338.56124 0 1925600 -338.56124 -338.56124 -0.0085089764 -0.020801676 0.035748149 -0.040473403 -338.56124 0 1925606 -338.56124 -338.56124 -0.056940971 -0.088236823 -0.067930945 -0.014655145 -338.56124 0 Loop time of 22.8019 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.555608405 -338.56124123 -338.56124123 Force two-norm initial, final = 1.13607 0.000134244 Force max component initial, final = 1.04631 0.000104822 Final line search alpha, max atom move = 1 0.000104822 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 90.70 Neigh | 0.6628 | 0.6628 | 0.6628 | 0.0 | 2.91 Comm | 0.29998 | 0.29998 | 0.29998 | 0.0 | 1.32 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 1.157 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925606 -338.68807 -338.68807 -161.04615 177.69998 166.94224 -827.78067 -338.68807 0 1925700 -338.6931 -338.6931 3.3199006 -1.3038927 1.0152419 10.248353 -338.6931 0 1925800 -338.69319 -338.69319 0.41934202 0.71870253 1.8765148 -1.3371913 -338.69319 0 1925900 -338.69319 -338.69319 1.4912545 3.52706 2.3688727 -1.4221692 -338.69319 0 1926000 -338.69319 -338.69319 -0.036585603 0.01833579 -0.084146969 -0.043945628 -338.69319 0 1926100 -338.69319 -338.69319 0.10780459 0.10186283 0.21242167 0.0091292843 -338.69319 0 1926200 -338.69319 -338.69319 -0.024796069 -0.0051783403 -0.012059175 -0.057150691 -338.69319 0 1926300 -338.69319 -338.69319 -0.041985064 -0.025202737 -0.10509657 0.0043441136 -338.69319 0 1926400 -338.69319 -338.69319 -8.1253847e-06 -1.553279e-05 -4.6638126e-06 -4.179552e-06 -338.69319 0 1926500 -338.69319 -338.69319 -6.929176e-07 -2.1981089e-07 -1.0367915e-06 -8.2215039e-07 -338.69319 0 1926546 -338.69319 -338.69319 -6.0475546e-08 -1.4085039e-08 -1.8861167e-08 -1.4848043e-07 -338.69319 0 Loop time of 35.4191 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.688074501 -338.693190443 -338.693190443 Force two-norm initial, final = 1.06447 2.04533e-10 Force max component initial, final = 0.983616 1.76478e-10 Final line search alpha, max atom move = 1 1.76478e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.141 | 32.141 | 32.141 | 0.0 | 90.74 Neigh | 1.1213 | 1.1213 | 1.1213 | 0.0 | 3.17 Comm | 0.74182 | 0.74182 | 0.74182 | 0.0 | 2.09 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.05 Other | | 1.396 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926546 -338.80697 -338.80697 -142.40118 97.650413 204.58927 -729.44321 -338.80697 0 1926600 -338.81083 -338.81083 -19.475884 -51.607466 -2.6424161 -4.1777705 -338.81083 0 1926700 -338.81106 -338.81106 0.78237958 1.8823939 3.5898115 -3.1250667 -338.81106 0 1926800 -338.81106 -338.81106 0.48483111 0.49212831 0.090301572 0.87206346 -338.81106 0 1926900 -338.81106 -338.81106 -1.2348759 -1.7066283 -1.0521338 -0.94586558 -338.81106 0 1927000 -338.81106 -338.81106 0.85196261 1.4210164 -0.44246396 1.5773354 -338.81106 0 1927100 -338.81106 -338.81106 0.0701612 0.063776063 0.054826303 0.091881232 -338.81106 0 1927200 -338.81106 -338.81106 1.6043625e-05 0.003429196 0.006259412 -0.0096404772 -338.81106 0 1927300 -338.81106 -338.81106 -0.00061570061 -0.0023829724 0.0020978386 -0.001561968 -338.81106 0 1927400 -338.81106 -338.81106 1.245408e-07 4.1982179e-07 -2.3067693e-07 1.8447753e-07 -338.81106 0 1927446 -338.81106 -338.81106 -6.8287895e-08 9.4162681e-09 -2.3778452e-08 -1.905015e-07 -338.81106 0 Loop time of 33.64 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 = -338.806969106 -338.81106344 -338.81106344 Force two-norm initial, final = 0.942534 2.60157e-10 Force max component initial, final = 0.866544 2.26362e-10 Final line search alpha, max atom move = 1 2.26362e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.336 | 30.336 | 30.336 | 0.0 | 90.18 Neigh | 1.0201 | 1.0201 | 1.0201 | 0.0 | 3.03 Comm | 0.76722 | 0.76722 | 0.76722 | 0.0 | 2.28 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 0.01 Other | | 1.514 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927446 -338.90508 -338.90508 -116.75066 0.94030816 241.74875 -592.94104 -338.90508 0 1927500 -338.90762 -338.90762 -16.883095 -18.680874 13.110886 -45.079296 -338.90762 0 1927600 -338.90785 -338.90785 -13.39466 -22.023588 -4.6161363 -13.544256 -338.90785 0 1927700 -338.90787 -338.90787 1.6935438 2.1095463 1.3781481 1.5929369 -338.90787 0 1927800 -338.90787 -338.90787 -0.40887069 -0.30077355 -0.51844336 -0.40739516 -338.90787 0 1927900 -338.90787 -338.90787 -0.039887502 -0.48073 0.35543641 0.005631083 -338.90787 0 1928000 -338.90787 -338.90787 0.0011052586 -0.004711426 0.012279532 -0.00425233 -338.90787 0 1928100 -338.90787 -338.90787 0.0055027487 -4.154811e-05 0.0093386028 0.0072111914 -338.90787 0 1928153 -338.90787 -338.90787 -0.000349203 -0.00043176712 -0.00041533891 -0.00020050298 -338.90787 0 Loop time of 27.2881 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90508107 -338.907867823 -338.907867823 Force two-norm initial, final = 0.788869 3.0943e-06 Force max component initial, final = 0.704232 8.70222e-07 Final line search alpha, max atom move = 1 8.70222e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.216 | 24.216 | 24.216 | 0.0 | 88.74 Neigh | 1.6336 | 1.6336 | 1.6336 | 0.0 | 5.99 Comm | 0.42659 | 0.42659 | 0.42659 | 0.0 | 1.56 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.01 Other | | 1.01 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928153 -338.97669 -338.97669 -83.835646 -105.00108 278.11424 -424.6201 -338.97669 0 1928200 -338.97805 -338.97805 -28.36149 45.653891 -34.93248 -95.805881 -338.97805 0 1928300 -338.97819 -338.97819 1.4013238 0.25563937 5.9206405 -1.9723085 -338.97819 0 1928400 -338.9782 -338.9782 -0.17536664 -6.6074975 -4.9491299 11.030528 -338.9782 0 1928500 -338.97821 -338.97821 0.36376085 -0.36721279 0.063139699 1.3953556 -338.97821 0 1928600 -338.97821 -338.97821 -0.30014752 -0.21983873 -0.34966548 -0.33093834 -338.97821 0 1928700 -338.97821 -338.97821 0.38291679 -0.015562957 0.47167781 0.69263551 -338.97821 0 1928800 -338.97821 -338.97821 0.082794703 0.11048143 0.15679814 -0.018895462 -338.97821 0 1928900 -338.97821 -338.97821 0.012323861 0.012407666 -0.014169286 0.038733203 -338.97821 0 1929000 -338.97821 -338.97821 0.0046028008 0.0053997472 0.0079308283 0.00047782689 -338.97821 0 1929100 -338.97821 -338.97821 -0.0020265782 -0.00066457951 -0.0014696295 -0.0039455257 -338.97821 0 1929176 -338.97821 -338.97821 -0.00085367761 -0.0015317752 -0.00087903217 -0.00015022543 -338.97821 0 Loop time of 38.5794 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.976687876 -338.978205389 -338.978205389 Force two-norm initial, final = 0.634245 2.12733e-06 Force max component initial, final = 0.504232 1.81889e-06 Final line search alpha, max atom move = 1 1.81889e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.961 | 34.961 | 34.961 | 0.0 | 90.62 Neigh | 1.1247 | 1.1247 | 1.1247 | 0.0 | 2.92 Comm | 0.73889 | 0.73889 | 0.73889 | 0.0 | 1.92 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.11 Other | | 1.711 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1929176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929176 -339.01879 -339.01879 -51.137438 -210.09343 308.07307 -251.39195 -339.01879 0 1929200 -339.01933 -339.01933 -31.010487 -22.575091 -52.988385 -17.467984 -339.01933 0 1929300 -339.01939 -339.01939 -1.7695969 -4.1074596 2.2112996 -3.4126306 -339.01939 0 1929400 -339.01939 -339.01939 0.94050875 1.8914083 0.34508182 0.58503612 -339.01939 0 1929500 -339.01939 -339.01939 -0.27527715 -0.52713474 -0.42078557 0.12208887 -339.01939 0 1929600 -339.01939 -339.01939 -0.13827142 -0.21000875 -0.17559893 -0.029206588 -339.01939 0 1929690 -339.01939 -339.01939 -0.02470398 -0.059133976 -0.024444489 0.0094665266 -339.01939 0 Loop time of 19.2294 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 = -339.018787835 -339.019391021 -339.019391021 Force two-norm initial, final = 0.541657 8.02712e-05 Force max component initial, final = 0.365789 7.02232e-05 Final line search alpha, max atom move = 1 7.02232e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 90.88 Neigh | 0.52255 | 0.52255 | 0.52255 | 0.0 | 2.72 Comm | 0.39689 | 0.39689 | 0.39689 | 0.0 | 2.06 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.11 Other | | 0.8121 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929690 -339.03184 -339.03184 -15.673077 -299.6072 327.60746 -75.019498 -339.03184 0 1929700 -339.032 -339.032 11.633461 46.685222 -6.0292974 -5.7555428 -339.032 0 1929800 -339.03202 -339.03202 1.3788926 1.6640745 0.89777545 1.574828 -339.03202 0 1929900 -339.03202 -339.03202 0.77317503 1.6072313 0.85668213 -0.14438833 -339.03202 0 1930000 -339.03202 -339.03202 -0.19331431 -0.66645332 -0.53806328 0.62457368 -339.03202 0 1930100 -339.03202 -339.03202 0.20362382 -0.034043812 0.44361062 0.20130465 -339.03202 0 1930200 -339.03202 -339.03202 0.039603782 -0.11993609 0.093087675 0.14565976 -339.03202 0 1930300 -339.03202 -339.03202 -0.010414302 0.031140831 0.064835934 -0.12721967 -339.03202 0 1930400 -339.03202 -339.03202 7.7138351e-05 0.00026844545 4.0870421e-05 -7.7900817e-05 -339.03202 0 1930500 -339.03202 -339.03202 -0.004359216 -0.0031638837 -0.0033209296 -0.0065928347 -339.03202 0 1930600 -339.03202 -339.03202 -3.1256161e-06 1.6965176e-05 -2.1287521e-05 -5.0545028e-06 -339.03202 0 1930700 -339.03202 -339.03202 1.6125388e-08 3.8485168e-08 5.8514342e-09 4.0395624e-09 -339.03202 0 1930800 -339.03202 -339.03202 -1.4327439e-08 -5.5571366e-09 -2.0171549e-08 -1.7253632e-08 -339.03202 0 1930879 -339.03202 -339.03202 -2.8558071e-09 -4.3468847e-09 -6.571029e-09 2.3504924e-09 -339.03202 0 Loop time of 43.1675 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.031838588 -339.032017985 -339.032017985 Force two-norm initial, final = 0.535508 9.8897e-12 Force max component initial, final = 0.388962 7.79893e-12 Final line search alpha, max atom move = 1 7.79893e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.51 | 40.51 | 40.51 | 0.0 | 93.84 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.38 Comm | 0.57253 | 0.57253 | 0.57253 | 0.0 | 1.33 Output | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.00 Modify | 0.0031466 | 0.0031466 | 0.0031466 | 0.0 | 0.01 Other | | 1.917 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 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 : 1930879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930879 -339.01965 -339.01965 16.87905 -362.15052 333.76387 79.023796 -339.01965 0 1930900 -339.01985 -339.01985 0.012167522 -1.0457756 -2.0027615 3.0850397 -339.01985 0 1931000 -339.01986 -339.01986 -0.33081583 -0.16554498 -0.52300208 -0.30390043 -339.01986 0 1931100 -339.01986 -339.01986 -0.29305264 -0.64922081 0.1983758 -0.4283129 -339.01986 0 1931200 -339.01986 -339.01986 0.28304647 0.35271743 -0.21884076 0.71526275 -339.01986 0 1931300 -339.01986 -339.01986 -0.030965998 -0.046794273 0.088494684 -0.13459841 -339.01986 0 1931400 -339.01986 -339.01986 -0.059723328 -0.11744719 0.10724719 -0.16896998 -339.01986 0 1931500 -339.01986 -339.01986 0.0020054953 0.0027463037 -0.005140742 0.0084109241 -339.01986 0 1931600 -339.01986 -339.01986 0.002799021 0.0034339295 0.0020985525 0.0028645809 -339.01986 0 1931700 -339.01986 -339.01986 1.5200372e-07 -4.2358279e-06 -1.5264531e-06 6.2182921e-06 -339.01986 0 1931752 -339.01986 -339.01986 1.1070921e-08 -1.5567318e-07 2.0403687e-07 -1.5150929e-08 -339.01986 0 Loop time of 31.7796 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.019652232 -339.019861607 -339.019861607 Force two-norm initial, final = 0.593012 4.06982e-10 Force max component initial, final = 0.429965 2.42165e-10 Final line search alpha, max atom move = 1 2.42165e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.486 | 29.486 | 29.486 | 0.0 | 92.78 Neigh | 0.24842 | 0.24842 | 0.24842 | 0.0 | 0.78 Comm | 0.71391 | 0.71391 | 0.71391 | 0.0 | 2.25 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.07 Other | | 1.308 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931752 -338.9884 -338.9884 37.58947 -404.42475 324.69287 192.50028 -338.9884 0 1931800 -338.98883 -338.98883 2.4583081 -4.0508851 14.487374 -3.0615646 -338.98883 0 1931900 -338.98885 -338.98885 -1.6724262 2.578473 1.137693 -8.7334446 -338.98885 0 1932000 -338.98885 -338.98885 0.16597834 1.3490468 -0.75481877 -0.096293054 -338.98885 0 1932100 -338.98885 -338.98885 -0.90715398 -1.5049582 0.25319055 -1.4696943 -338.98885 0 1932200 -338.98885 -338.98885 0.11533515 0.14747043 -0.047551845 0.24608685 -338.98885 0 1932300 -338.98885 -338.98885 0.10912449 -0.020092681 0.1110945 0.23637164 -338.98885 0 1932400 -338.98885 -338.98885 -0.039208798 -0.02194477 -0.071636548 -0.024045075 -338.98885 0 1932500 -338.98885 -338.98885 -0.0024589556 0.011782676 -0.0062426225 -0.01291692 -338.98885 0 1932514 -338.98885 -338.98885 -0.00018276886 0.0019206021 -0.0010228174 -0.0014460913 -338.98885 0 Loop time of 28.514 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.988398564 -338.988852482 -338.988852482 Force two-norm initial, final = 0.660562 3.55761e-06 Force max component initial, final = 0.480173 2.28135e-06 Final line search alpha, max atom move = 1 2.28135e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.732 | 25.732 | 25.732 | 0.0 | 90.24 Neigh | 0.88424 | 0.88424 | 0.88424 | 0.0 | 3.10 Comm | 0.51873 | 0.51873 | 0.51873 | 0.0 | 1.82 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.07 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.356 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 1932514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932514 -338.94526 -338.94526 55.757205 -409.44403 303.38968 273.32596 -338.94526 0 1932600 -338.94596 -338.94596 -0.85992132 -1.5064933 -2.5395678 1.4662972 -338.94596 0 1932700 -338.94597 -338.94597 -1.3007907 -1.2665763 -1.5692724 -1.0665235 -338.94597 0 1932800 -338.94597 -338.94597 -0.71855692 -0.33878329 -0.077526729 -1.7393607 -338.94597 0 1932900 -338.94597 -338.94597 0.044004943 0.061442746 -0.080112874 0.15068496 -338.94597 0 1933000 -338.94597 -338.94597 0.00085449413 0.00095722342 0.00068634031 0.00091991865 -338.94597 0 1933100 -338.94597 -338.94597 -0.00035486506 0.0013012659 0.0002589492 -0.0026248103 -338.94597 0 1933200 -338.94597 -338.94597 -1.3312316e-06 -2.6589714e-06 -4.3335356e-06 2.9988122e-06 -338.94597 0 1933300 -338.94597 -338.94597 8.2973779e-09 2.6488322e-09 4.9139373e-09 1.7329364e-08 -338.94597 0 1933362 -338.94597 -338.94597 5.8371549e-09 3.8792723e-09 9.3077303e-09 4.3244622e-09 -338.94597 0 Loop time of 31.0488 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.945262381 -338.945967866 -338.945967866 Force two-norm initial, final = 0.693325 1.53679e-11 Force max component initial, final = 0.486157 1.10492e-11 Final line search alpha, max atom move = 1 1.10492e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.711 | 28.711 | 28.711 | 0.0 | 92.47 Neigh | 0.43712 | 0.43712 | 0.43712 | 0.0 | 1.41 Comm | 0.55067 | 0.55067 | 0.55067 | 0.0 | 1.77 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.06 Other | | 1.331 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933362 -338.98383 -338.98383 -46.821947 8.9989921 85.811666 -235.2765 -338.98383 0 1933400 -338.98422 -338.98422 13.804091 8.1004383 24.099728 9.2121061 -338.98422 0 1933500 -338.98427 -338.98427 0.55085715 -1.3022635 0.94990735 2.0049276 -338.98427 0 1933600 -338.98427 -338.98427 -0.016647073 0.25181972 0.067894563 -0.3696555 -338.98427 0 1933700 -338.98427 -338.98427 0.21586448 0.28354812 0.25328593 0.1107594 -338.98427 0 1933800 -338.98427 -338.98427 0.011326449 -0.0028848621 0.041602495 -0.0047382873 -338.98427 0 1933900 -338.98427 -338.98427 -0.0042050299 -0.018126035 0.0060154186 -0.0005044734 -338.98427 0 1934000 -338.98427 -338.98427 -0.00050847251 -0.0014359137 0.0016840151 -0.001773519 -338.98427 0 1934100 -338.98427 -338.98427 -3.2816735e-07 -2.4396541e-06 1.7005784e-06 -2.4542637e-07 -338.98427 0 1934144 -338.98427 -338.98427 -2.0243277e-09 1.0020323e-08 6.8750478e-09 -2.2968354e-08 -338.98427 0 Loop time of 29.0415 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.983826072 -338.984271268 -338.984271268 Force two-norm initial, final = 0.309152 6.16041e-11 Force max component initial, final = 0.279379 2.72762e-11 Final line search alpha, max atom move = 1 2.72762e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.411 | 26.411 | 26.411 | 0.0 | 90.94 Neigh | 0.70321 | 0.70321 | 0.70321 | 0.0 | 2.42 Comm | 0.57223 | 0.57223 | 0.57223 | 0.0 | 1.97 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.08 Other | | 1.333 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934144 -338.93906 -338.93906 52.800509 -397.08695 283.57524 271.91323 -338.93906 0 1934200 -338.93975 -338.93975 -17.732983 -15.476705 -24.102468 -13.619774 -338.93975 0 1934300 -338.93977 -338.93977 0.13302696 2.5481906 1.0351032 -3.1842129 -338.93977 0 1934400 -338.93977 -338.93977 -0.91691865 -1.640491 -0.27072484 -0.8395401 -338.93977 0 1934500 -338.93977 -338.93977 0.14796103 0.054034693 0.12648024 0.26336817 -338.93977 0 1934600 -338.93977 -338.93977 0.083878585 0.063323004 0.0059700405 0.18234271 -338.93977 0 1934700 -338.93977 -338.93977 0.011110971 -0.071736591 -0.059023466 0.16409297 -338.93977 0 1934800 -338.93977 -338.93977 0.01715471 -0.041619204 -0.020088709 0.11317204 -338.93977 0 1934900 -338.93977 -338.93977 -0.0066609441 -0.0093327658 -0.00086156266 -0.0097885039 -338.93977 0 1935000 -338.93977 -338.93977 -0.00088891299 -0.0017008167 -0.0017948873 0.00082896504 -338.93977 0 1935100 -338.93977 -338.93977 -0.0025047742 0.00028572603 -0.0047814726 -0.0030185761 -338.93977 0 1935163 -338.93977 -338.93977 0.00070110989 0.0011654327 0.00072163038 0.00021626662 -338.93977 0 Loop time of 37.4555 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.939057011 -338.939767825 -338.939767825 Force two-norm initial, final = 0.670594 1.96906e-06 Force max component initial, final = 0.47149 1.38441e-06 Final line search alpha, max atom move = 1 1.38441e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.489 | 34.489 | 34.489 | 0.0 | 92.08 Neigh | 0.51293 | 0.51293 | 0.51293 | 0.0 | 1.37 Comm | 0.62087 | 0.62087 | 0.62087 | 0.0 | 1.66 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.0026283 | 0.0026283 | 0.0026283 | 0.0 | 0.01 Other | | 1.829 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 1935163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935163 -338.89507 -338.89507 55.222194 -347.60967 239.45402 273.82223 -338.89507 0 1935200 -338.89571 -338.89571 1.4861828 -3.2526697 4.9653668 2.7458513 -338.89571 0 1935300 -338.89573 -338.89573 0.13520457 -0.62943025 0.88987231 0.14517165 -338.89573 0 1935400 -338.89573 -338.89573 0.019230484 -0.20891034 -0.32476486 0.59136665 -338.89573 0 1935500 -338.89573 -338.89573 0.13332543 0.46573992 -0.19527552 0.12951188 -338.89573 0 1935600 -338.89573 -338.89573 0.020604495 0.039017104 -0.060306149 0.08310253 -338.89573 0 1935700 -338.89573 -338.89573 0.029754535 0.046096593 0.031041604 0.012125408 -338.89573 0 1935760 -338.89573 -338.89573 0.0022039543 0.0040728527 0.0065451978 -0.0040061874 -338.89573 0 Loop time of 21.8884 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.89506999 -338.89573435 -338.89573435 Force two-norm initial, final = 0.605419 1.08471e-05 Force max component initial, final = 0.412773 7.77112e-06 Final line search alpha, max atom move = 1 7.77112e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 91.97 Neigh | 0.26855 | 0.26855 | 0.26855 | 0.0 | 1.23 Comm | 0.44461 | 0.44461 | 0.44461 | 0.0 | 2.03 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 1.044 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 1935760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935760 -338.85686 -338.85686 46.855597 -283.26331 187.28049 236.54961 -338.85686 0 1935800 -338.85732 -338.85732 0.57767268 2.5140944 0.17381206 -0.95488845 -338.85732 0 1935900 -338.85734 -338.85734 0.55226246 0.36432585 1.1302393 0.1622222 -338.85734 0 1936000 -338.85734 -338.85734 0.55954187 -0.78906693 1.9650784 0.50261411 -338.85734 0 1936100 -338.85734 -338.85734 1.0258217 1.6298843 -0.40917975 1.8567607 -338.85734 0 1936200 -338.85734 -338.85734 -0.20077465 -0.22241886 0.14121947 -0.52112457 -338.85734 0 1936300 -338.85734 -338.85734 0.10549247 0.11287674 0.1053158 0.098284862 -338.85734 0 1936400 -338.85734 -338.85734 0.0099967534 0.042332758 -0.019001971 0.0066594725 -338.85734 0 1936500 -338.85734 -338.85734 -0.0005842099 -0.00060226455 -0.00055325195 -0.00059711322 -338.85734 0 1936600 -338.85734 -338.85734 1.8198258e-06 1.0813543e-06 9.0111542e-06 -4.6330312e-06 -338.85734 0 1936665 -338.85734 -338.85734 4.9391846e-09 -3.9197382e-09 1.043564e-08 8.3016523e-09 -338.85734 0 Loop time of 32.9883 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.856856596 -338.857342577 -338.857342577 Force two-norm initial, final = 0.498788 2.39029e-11 Force max component initial, final = 0.336393 1.23918e-11 Final line search alpha, max atom move = 1 1.23918e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.824 | 30.824 | 30.824 | 0.0 | 93.44 Neigh | 0.2535 | 0.2535 | 0.2535 | 0.0 | 0.77 Comm | 0.6329 | 0.6329 | 0.6329 | 0.0 | 1.92 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.01 Other | | 1.275 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936665 -338.82824 -338.82824 35.712273 -201.09132 129.78335 178.44479 -338.82824 0 1936700 -338.8285 -338.8285 -4.2328037 -1.8912268 -2.1308616 -8.6763228 -338.8285 0 1936800 -338.82851 -338.82851 1.2711189 0.2378554 2.7095815 0.86591968 -338.82851 0 1936900 -338.82851 -338.82851 -0.74003362 -1.5354848 -1.4707206 0.78610453 -338.82851 0 1937000 -338.82851 -338.82851 0.083847739 0.49742699 -0.395931 0.15004723 -338.82851 0 1937100 -338.82851 -338.82851 0.058960054 0.036247071 0.079727919 0.060905171 -338.82851 0 1937200 -338.82851 -338.82851 -0.059609264 -0.074740969 -0.034096114 -0.06999071 -338.82851 0 1937300 -338.82851 -338.82851 -0.022575114 0.0015975925 -0.075017407 0.0056944709 -338.82851 0 1937321 -338.82851 -338.82851 0.001761138 0.033237775 0.0019651846 -0.029919545 -338.82851 0 Loop time of 24.082 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.828239077 -338.828509284 -338.828509284 Force two-norm initial, final = 0.36028 5.66712e-05 Force max component initial, final = 0.238825 3.94834e-05 Final line search alpha, max atom move = 1 3.94834e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.103 | 22.103 | 22.103 | 0.0 | 91.78 Neigh | 0.35106 | 0.35106 | 0.35106 | 0.0 | 1.46 Comm | 0.42234 | 0.42234 | 0.42234 | 0.0 | 1.75 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.09 Other | | 1.183 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937321 -338.8118 -338.8118 19.469486 -114.40214 71.491599 101.31899 -338.8118 0 1937400 -338.81189 -338.81189 -1.717592 -2.3475224 -0.94990047 -1.855353 -338.81189 0 1937500 -338.81189 -338.81189 -0.025650053 -0.031610695 -0.33488018 0.28954072 -338.81189 0 1937600 -338.81189 -338.81189 0.14688209 -0.05003502 -0.033648951 0.52433025 -338.81189 0 1937700 -338.81189 -338.81189 0.0011905062 0.012410363 -0.048239718 0.039400873 -338.81189 0 1937800 -338.81189 -338.81189 0.0014942895 0.0090946937 -0.00012913521 -0.0044826899 -338.81189 0 1937900 -338.81189 -338.81189 0.00022667299 -0.0012508617 0.00064912029 0.0012817604 -338.81189 0 1938000 -338.81189 -338.81189 -0.00015794961 9.6823729e-05 -0.00026801389 -0.00030265867 -338.81189 0 1938100 -338.81189 -338.81189 3.3031272e-09 -3.1705558e-09 -1.2047698e-08 2.5127635e-08 -338.81189 0 1938200 -338.81189 -338.81189 2.1480246e-08 3.2847316e-08 -1.3274638e-08 4.4868061e-08 -338.81189 0 1938209 -338.81189 -338.81189 1.4832604e-08 2.1916316e-08 -1.5756573e-08 3.8338068e-08 -338.81189 0 Loop time of 32.4536 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.81179635 -338.811887299 -338.811887299 Force two-norm initial, final = 0.203824 5.6293e-11 Force max component initial, final = 0.135876 4.55328e-11 Final line search alpha, max atom move = 1 4.55328e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.191 | 30.191 | 30.191 | 0.0 | 93.03 Neigh | 0.21685 | 0.21685 | 0.21685 | 0.0 | 0.67 Comm | 0.37389 | 0.37389 | 0.37389 | 0.0 | 1.15 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 0.01 Other | | 1.67 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1938209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938209 -338.80892 -338.80892 3.6358258 -19.77673 11.835289 18.848918 -338.80892 0 1938300 -338.80892 -338.80892 -0.010551722 -0.5610891 0.370717 0.15871693 -338.80892 0 1938400 -338.80892 -338.80892 0.19975918 0.70673931 0.15202264 -0.25948441 -338.80892 0 1938500 -338.80892 -338.80892 0.027278447 0.095056201 -0.0077132013 -0.0055076585 -338.80892 0 1938600 -338.80892 -338.80892 0.002864311 -0.00060750512 -0.0018685019 0.01106894 -338.80892 0 1938627 -338.80892 -338.80892 -0.023705503 -0.0099492706 -0.01385122 -0.04731602 -338.80892 0 Loop time of 15.1833 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 = -338.808917293 -338.808924305 -338.808924305 Force two-norm initial, final = 0.036933 6.131e-05 Force max component initial, final = 0.0234896 5.61987e-05 Final line search alpha, max atom move = 1 5.61987e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 94.13 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 0.18 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.95 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.7183 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1938627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938627 -338.81981 -338.81981 -14.257267 73.255429 -47.792752 -68.234478 -338.81981 0 1938700 -338.81985 -338.81985 -1.6211541 -5.5756648 -1.3543129 2.0665152 -338.81985 0 1938800 -338.81985 -338.81985 -0.24032827 -0.62471659 -1.0151232 0.918855 -338.81985 0 1938900 -338.81985 -338.81985 0.28814348 0.21867389 -0.1832022 0.82895875 -338.81985 0 1939000 -338.81985 -338.81985 0.032080611 -0.12331373 -0.33421456 0.55377012 -338.81985 0 1939100 -338.81985 -338.81985 -0.1524346 -0.099424154 -0.08069185 -0.27718779 -338.81985 0 1939200 -338.81985 -338.81985 0.03352475 0.01268948 -0.004545174 0.092429943 -338.81985 0 1939300 -338.81985 -338.81985 0.025157822 0.033294702 0.079421754 -0.037242989 -338.81985 0 1939316 -338.81985 -338.81985 0.011243499 0.0037403728 -0.0080245842 0.038014709 -338.81985 0 Loop time of 25.0763 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.819808855 -338.819851353 -338.819851353 Force two-norm initial, final = 0.134201 5.5073e-05 Force max component initial, final = 0.0870088 4.51528e-05 Final line search alpha, max atom move = 1 4.51528e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.438 | 23.438 | 23.438 | 0.0 | 93.47 Neigh | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.48 Comm | 0.4518 | 0.4518 | 0.4518 | 0.0 | 1.80 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.08 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.09 Other | | 1.024 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1939316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939316 -338.84357 -338.84357 -30.205017 163.70256 -106.23883 -148.07877 -338.84357 0 1939400 -338.84375 -338.84375 -3.2686371 -2.8891431 -0.73025695 -6.1865111 -338.84375 0 1939500 -338.84376 -338.84376 0.88543908 1.5286795 1.1564193 -0.028781462 -338.84376 0 1939600 -338.84376 -338.84376 -0.10713498 -0.067564403 -0.12387297 -0.12996756 -338.84376 0 1939700 -338.84376 -338.84376 -0.12982749 -0.12022325 -0.12717248 -0.14208673 -338.84376 0 1939800 -338.84376 -338.84376 7.3997345e-06 -7.4179447e-05 -6.9894544e-05 0.0001662732 -338.84376 0 1939900 -338.84376 -338.84376 3.1507012e-07 2.5635236e-07 2.850833e-07 4.0377468e-07 -338.84376 0 1939911 -338.84376 -338.84376 1.8475198e-08 1.9289766e-08 1.7537115e-08 1.8598715e-08 -338.84376 0 Loop time of 21.9185 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 = -338.843570209 -338.843756165 -338.843756165 Force two-norm initial, final = 0.295692 5.44523e-11 Force max component initial, final = 0.194433 2.29067e-11 Final line search alpha, max atom move = 1 2.29067e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 91.69 Neigh | 0.31492 | 0.31492 | 0.31492 | 0.0 | 1.44 Comm | 0.43614 | 0.43614 | 0.43614 | 0.0 | 1.99 Output | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.09 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 1.047 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939911 -338.8781 -338.8781 -44.154161 243.99738 -163.23345 -213.22642 -338.8781 0 1940000 -338.87849 -338.87849 9.2341853 22.032935 4.837892 0.83172886 -338.87849 0 1940100 -338.87849 -338.87849 0.051494141 -0.42533862 0.62050974 -0.040688697 -338.87849 0 1940200 -338.87849 -338.87849 -0.15373608 -0.55925659 -0.11832729 0.21637562 -338.87849 0 1940300 -338.87849 -338.87849 0.16184682 0.42913947 0.081263268 -0.024862281 -338.87849 0 1940361 -338.87849 -338.87849 0.067243006 0.086309098 0.024262402 0.091157517 -338.87849 0 Loop time of 16.799 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878102487 -338.878493514 -338.878493514 Force two-norm initial, final = 0.437516 0.000162024 Force max component initial, final = 0.289788 0.000108273 Final line search alpha, max atom move = 1 0.000108273 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.277 | 15.277 | 15.277 | 0.0 | 90.94 Neigh | 0.40441 | 0.40441 | 0.40441 | 0.0 | 2.41 Comm | 0.49006 | 0.49006 | 0.49006 | 0.0 | 2.92 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.6264 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1940361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940361 -338.92008 -338.92008 -52.626107 314.51467 -214.78433 -257.60866 -338.92008 0 1940400 -338.92063 -338.92063 1.7905344 -0.11705865 0.041672831 5.4469892 -338.92063 0 1940500 -338.92067 -338.92067 -0.4621258 -2.1362362 -2.9403109 3.6901697 -338.92067 0 1940600 -338.92067 -338.92067 -0.75319855 -1.0673865 -0.81919985 -0.37300934 -338.92067 0 1940700 -338.92067 -338.92067 -0.10665933 -0.080695029 0.033804961 -0.27308792 -338.92067 0 1940800 -338.92067 -338.92067 -0.019623342 0.022792074 -0.024573049 -0.05708905 -338.92067 0 1940900 -338.92067 -338.92067 -0.011385263 -0.016061179 -0.020472107 0.0023774974 -338.92067 0 1941000 -338.92067 -338.92067 -0.0064988681 -0.006110677 -0.0085629997 -0.0048229277 -338.92067 0 1941100 -338.92067 -338.92067 -3.8298397e-05 -5.5092676e-05 -3.6855251e-05 -2.2947262e-05 -338.92067 0 1941121 -338.92067 -338.92067 -2.9581349e-05 -3.9541294e-05 -2.0075099e-05 -2.9127653e-05 -338.92067 0 Loop time of 28.2736 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.92008026 -338.920666229 -338.920666229 Force two-norm initial, final = 0.553637 6.87702e-08 Force max component initial, final = 0.373516 4.69422e-08 Final line search alpha, max atom move = 1 4.69422e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.812 | 25.812 | 25.812 | 0.0 | 91.29 Neigh | 0.54399 | 0.54399 | 0.54399 | 0.0 | 1.92 Comm | 0.62445 | 0.62445 | 0.62445 | 0.0 | 2.21 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.01 Other | | 1.291 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1941121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941121 -338.96488 -338.96488 -54.295912 369.75199 -261.06404 -271.57569 -338.96488 0 1941200 -338.96556 -338.96556 0.712737 -8.6505762 3.8511978 6.9375894 -338.96556 0 1941300 -338.96557 -338.96557 -0.17116423 0.46550055 -1.0121291 0.033135852 -338.96557 0 1941400 -338.96557 -338.96557 -0.89968259 -2.2873957 -0.24638136 -0.16527067 -338.96557 0 1941500 -338.96557 -338.96557 -0.5863272 -0.60260706 -0.96988074 -0.1864938 -338.96557 0 1941600 -338.96557 -338.96557 -0.014896335 -0.0083359068 -0.0097714696 -0.02658163 -338.96557 0 1941620 -338.96557 -338.96557 -0.00267357 -0.0087286601 -0.0089920029 0.009699953 -338.96557 0 Loop time of 19.1196 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.964880988 -338.965574428 -338.965574428 Force two-norm initial, final = 0.634284 2.33743e-05 Force max component initial, final = 0.439083 1.15199e-05 Final line search alpha, max atom move = 1 1.15199e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 90.30 Neigh | 0.67716 | 0.67716 | 0.67716 | 0.0 | 3.54 Comm | 0.38725 | 0.38725 | 0.38725 | 0.0 | 2.03 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.7888 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76702 ave 76702 max 76702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76702 Ave neighs/atom = 661.224 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 : 1941620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941620 -339.00668 -339.00668 -51.01905 400.84271 -301.26535 -252.63451 -339.00668 0 1941700 -339.00732 -339.00732 6.0643693 13.293458 -0.8685009 5.7681512 -339.00732 0 1941800 -339.00733 -339.00733 -2.2066262 -3.1295153 -2.861274 -0.62908926 -339.00733 0 1941900 -339.00733 -339.00733 -0.3292628 -0.05054068 0.4839948 -1.4212425 -339.00733 0 1942000 -339.00733 -339.00733 -0.16274776 0.12237347 -0.023754219 -0.58686253 -339.00733 0 1942100 -339.00733 -339.00733 -0.039031204 -0.054246069 -0.14065726 0.077809722 -339.00733 0 1942200 -339.00733 -339.00733 0.098421459 0.11527791 0.098396086 0.081590383 -339.00733 0 1942300 -339.00733 -339.00733 -0.012603804 0.015556197 -0.007806347 -0.045561261 -339.00733 0 1942400 -339.00733 -339.00733 0.0096820721 0.0067102619 0.0084528049 0.01388315 -339.00733 0 1942500 -339.00733 -339.00733 -0.00010729044 -0.0017399107 -0.00022911847 0.0016471578 -339.00733 0 1942600 -339.00733 -339.00733 -5.7185422e-06 -9.6558655e-06 -9.9312068e-07 -6.5066404e-06 -339.00733 0 1942665 -339.00733 -339.00733 3.6973871e-07 4.2610645e-07 1.3399388e-07 5.491158e-07 -339.00733 0 Loop time of 38.9168 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.006679345 -339.007330093 -339.007330093 Force two-norm initial, final = 0.6728 1.52286e-09 Force max component initial, final = 0.475962 6.52082e-10 Final line search alpha, max atom move = 1 6.52082e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.737 | 35.737 | 35.737 | 0.0 | 91.83 Neigh | 0.72844 | 0.72844 | 0.72844 | 0.0 | 1.87 Comm | 0.62024 | 0.62024 | 0.62024 | 0.0 | 1.59 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.043616 | 0.043616 | 0.043616 | 0.0 | 0.11 Other | | 1.787 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942665 -339.03868 -339.03868 -40.001071 405.84903 -331.38384 -194.4684 -339.03868 0 1942700 -339.03913 -339.03913 -4.3800131 1.4369046 -3.4811625 -11.095781 -339.03913 0 1942800 -339.03915 -339.03915 0.50214454 1.23094 0.59527769 -0.31978407 -339.03915 0 1942900 -339.03915 -339.03915 -0.40477205 -0.22699831 -0.15785238 -0.82946547 -339.03915 0 1943000 -339.03915 -339.03915 -0.36243868 -0.19890297 -0.5122132 -0.37619988 -339.03915 0 1943100 -339.03915 -339.03915 0.0010648527 0.038596659 -0.012563005 -0.022839095 -339.03915 0 1943200 -339.03915 -339.03915 0.010666038 0.019660665 0.0041618851 0.0081755633 -339.03915 0 1943300 -339.03915 -339.03915 5.012601e-06 -7.3809483e-05 4.8249791e-05 4.0597496e-05 -339.03915 0 1943384 -339.03915 -339.03915 4.2327856e-06 3.8144451e-06 3.5460046e-06 5.3379071e-06 -339.03915 0 Loop time of 26.8939 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.038683575 -339.039148707 -339.039148707 Force two-norm initial, final = 0.667201 2.50769e-08 Force max component initial, final = 0.481871 6.33825e-09 Final line search alpha, max atom move = 1 6.33825e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.681 | 24.681 | 24.681 | 0.0 | 91.77 Neigh | 0.52828 | 0.52828 | 0.52828 | 0.0 | 1.96 Comm | 0.41656 | 0.41656 | 0.41656 | 0.0 | 1.55 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.01 Other | | 1.266 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 1943384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943384 -339.05375 -339.05375 -16.809644 385.34113 -347.33764 -88.432421 -339.05375 0 1943400 -339.05397 -339.05397 -1.2740317 2.6494831 -0.83773424 -5.6338439 -339.05397 0 1943500 -339.05398 -339.05398 3.1864255 4.9367561 3.4287571 1.1937632 -339.05398 0 1943600 -339.05399 -339.05399 1.1183908 0.88790536 0.37310699 2.0941601 -339.05399 0 1943700 -339.05399 -339.05399 -0.20192403 -1.2828055 0.3177424 0.35929103 -339.05399 0 1943800 -339.05399 -339.05399 -0.1128301 -0.11547475 0.03652478 -0.25954032 -339.05399 0 1943898 -339.05399 -339.05399 -0.01626492 -0.009438892 -0.033753743 -0.0056021247 -339.05399 0 Loop time of 19.0258 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 = -339.053749041 -339.053986367 -339.053986367 Force two-norm initial, final = 0.625766 5.20671e-05 Force max component initial, final = 0.457497 4.00878e-05 Final line search alpha, max atom move = 1 4.00878e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.793 | 17.793 | 17.793 | 0.0 | 93.52 Neigh | 0.20309 | 0.20309 | 0.20309 | 0.0 | 1.07 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 1.27 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.7862 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943898 -339.04535 -339.04535 9.9373952 332.25337 -352.30809 49.866909 -339.04535 0 1943900 -339.0455 -339.0455 10.537281 12.482324 7.4396066 11.689913 -339.0455 0 1944000 -339.04553 -339.04553 -0.29740543 0.097999676 0.70854164 -1.6987576 -339.04553 0 1944100 -339.04553 -339.04553 0.51021155 1.5215839 1.1366551 -1.1276044 -339.04553 0 1944200 -339.04553 -339.04553 -0.051880255 -0.26325907 0.17578733 -0.068169018 -339.04553 0 1944300 -339.04553 -339.04553 -0.14038061 0.15480533 -0.016342316 -0.55960483 -339.04553 0 1944400 -339.04553 -339.04553 0.046397033 -0.077554423 -0.1572342 0.37397973 -339.04553 0 1944500 -339.04553 -339.04553 0.15055018 0.16466226 0.26104512 0.025943153 -339.04553 0 1944600 -339.04553 -339.04553 -0.034800935 -0.016891986 -0.046847001 -0.040663818 -339.04553 0 1944700 -339.04553 -339.04553 0.05758537 0.14433127 -0.0072378552 0.035662699 -339.04553 0 1944800 -339.04553 -339.04553 0.044606445 -0.007318051 0.037523981 0.1036134 -339.04553 0 1944837 -339.04553 -339.04553 -0.070562353 -0.12841888 -0.067865675 -0.015402502 -339.04553 0 Loop time of 34.6093 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 = -339.045353794 -339.045530281 -339.045530281 Force two-norm initial, final = 0.578491 0.000184221 Force max component initial, final = 0.418263 0.000152411 Final line search alpha, max atom move = 1 0.000152411 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.261 | 32.261 | 32.261 | 0.0 | 93.21 Neigh | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.35 Comm | 0.66326 | 0.66326 | 0.66326 | 0.0 | 1.92 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.07 Other | | 1.541 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944837 -339.0088 -339.0088 45.423106 254.56913 -342.37658 224.07677 -339.0088 0 1944900 -339.00929 -339.00929 -6.8712671 -5.6095291 -10.000719 -5.0035532 -339.00929 0 1945000 -339.00931 -339.00931 -4.3846256 -6.4762238 -0.069859001 -6.6077942 -339.00931 0 1945100 -339.00931 -339.00931 1.2394387 0.43348823 2.8452381 0.43958973 -339.00931 0 1945200 -339.00931 -339.00931 0.070380483 0.24141508 0.11982862 -0.15010225 -339.00931 0 1945300 -339.00932 -339.00932 -0.094125427 -0.29423346 0.0020832531 0.0097739264 -339.00932 0 1945356 -339.00932 -339.00932 0.0059781093 -0.038439216 0.050806651 0.0055668929 -339.00932 0 Loop time of 19.7041 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -339.008798334 -339.009315011 -339.009315011 Force two-norm initial, final = 0.578066 0.000108413 Force max component initial, final = 0.406477 6.03424e-05 Final line search alpha, max atom move = 0.5 3.01712e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.959 | 17.959 | 17.959 | 0.0 | 91.14 Neigh | 0.61819 | 0.61819 | 0.61819 | 0.0 | 3.14 Comm | 0.33264 | 0.33264 | 0.33264 | 0.0 | 1.69 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.7931 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 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 : 1945356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945356 -338.94246 -338.94246 81.846783 154.27795 -319.20054 410.46294 -338.94246 0 1945400 -338.94379 -338.94379 38.237812 12.155998 66.64439 35.913048 -338.94379 0 1945500 -338.94385 -338.94385 -0.7034053 0.6437099 -1.0679748 -1.685951 -338.94385 0 1945600 -338.94385 -338.94385 0.1085556 0.79910912 0.1416029 -0.61504521 -338.94385 0 1945700 -338.94385 -338.94385 0.078500809 -0.53632858 0.060758522 0.71107249 -338.94385 0 1945800 -338.94385 -338.94385 0.019077799 -0.14311968 0.073460653 0.12689242 -338.94385 0 1945900 -338.94385 -338.94385 0.0093908797 -0.037575683 0.019534621 0.0462137 -338.94385 0 1946000 -338.94385 -338.94385 0.0099514608 0.0080830361 -0.030666502 0.052437848 -338.94385 0 1946100 -338.94385 -338.94385 1.106375e-05 6.7205459e-05 0.00010757693 -0.00014159114 -338.94385 0 1946200 -338.94385 -338.94385 8.1772548e-09 -6.9182653e-07 -3.9861357e-07 1.1149719e-06 -338.94385 0 1946300 -338.94385 -338.94385 -2.4358237e-08 -9.3301571e-10 5.7359647e-09 -7.787766e-08 -338.94385 0 1946381 -338.94385 -338.94385 6.4632974e-09 -1.1631478e-08 1.8356727e-08 1.2664643e-08 -338.94385 0 Loop time of 38.2115 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.942455037 -338.943846451 -338.943846451 Force two-norm initial, final = 0.660863 3.04327e-11 Force max component initial, final = 0.487341 2.18036e-11 Final line search alpha, max atom move = 1 2.18036e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.593 | 35.593 | 35.593 | 0.0 | 93.15 Neigh | 0.53836 | 0.53836 | 0.53836 | 0.0 | 1.41 Comm | 0.57775 | 0.57775 | 0.57775 | 0.0 | 1.51 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.0027184 | 0.0027184 | 0.0027184 | 0.0 | 0.01 Other | | 1.499 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946381 -338.8482 -338.8482 118.73966 47.688168 -286.73556 595.26637 -338.8482 0 1946400 -338.85056 -338.85056 -19.774327 69.145157 -10.978892 -117.48925 -338.85056 0 1946500 -338.85089 -338.85089 4.8687407 -0.58337777 12.658759 2.5308406 -338.85089 0 1946600 -338.85089 -338.85089 -0.90196629 1.065822 -3.0451392 -0.72658168 -338.85089 0 1946700 -338.85089 -338.85089 1.4852561 2.3498478 0.19258025 1.9133402 -338.85089 0 1946800 -338.85089 -338.85089 0.059128304 0.071154382 0.29000707 -0.18377654 -338.85089 0 1946900 -338.85089 -338.85089 -0.27933911 -0.29332173 -0.21270874 -0.33198686 -338.85089 0 1947000 -338.85089 -338.85089 -0.06478186 0.018711567 -0.09060402 -0.12245313 -338.85089 0 1947100 -338.85089 -338.85089 0.12837301 0.064975931 0.098869079 0.22127401 -338.85089 0 1947200 -338.85089 -338.85089 -0.0082368884 -0.0024431788 -0.0035325182 -0.018734968 -338.85089 0 1947283 -338.85089 -338.85089 -3.5176211e-05 -0.0012839289 -0.00034713729 0.0015255375 -338.85089 0 Loop time of 34.2961 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.848201311 -338.850894183 -338.850894183 Force two-norm initial, final = 0.814828 2.61799e-06 Force max component initial, final = 0.706823 1.81106e-06 Final line search alpha, max atom move = 1 1.81106e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.318 | 31.318 | 31.318 | 0.0 | 91.32 Neigh | 0.74345 | 0.74345 | 0.74345 | 0.0 | 2.17 Comm | 0.44843 | 0.44843 | 0.44843 | 0.0 | 1.31 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.784 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1947283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947283 -338.73104 -338.73104 149.4805 -60.422611 -247.51058 756.3747 -338.73104 0 1947300 -338.7347 -338.7347 -25.461943 -50.097279 -5.2939493 -20.994601 -338.7347 0 1947400 -338.73516 -338.73516 -0.40139028 1.4262171 11.377639 -14.008027 -338.73516 0 1947500 -338.73519 -338.73519 -4.7357337 -6.2206694 -2.429265 -5.5572667 -338.73519 0 1947600 -338.73519 -338.73519 2.8669869 4.1185273 3.7321205 0.75031284 -338.73519 0 1947700 -338.73519 -338.73519 -1.2914923 -0.44837967 -1.4796064 -1.9464908 -338.73519 0 1947800 -338.73519 -338.73519 -0.16429785 0.15845354 0.036117033 -0.68746413 -338.73519 0 1947900 -338.73519 -338.73519 -0.18274238 -0.29516495 -0.27808575 0.025023563 -338.73519 0 1948000 -338.73519 -338.73519 0.20247229 1.0790304 -0.1307976 -0.34081597 -338.73519 0 1948100 -338.73519 -338.73519 -0.025825402 -0.01655793 0.017645261 -0.078563536 -338.73519 0 1948200 -338.73519 -338.73519 -0.00279281 -0.022267442 0.020828341 -0.0069393287 -338.73519 0 1948300 -338.73519 -338.73519 0.0046232611 0.006400559 -0.0007158821 0.0081851065 -338.73519 0 1948400 -338.73519 -338.73519 -0.0023398322 -0.0081839518 0.0013370713 -0.00017261593 -338.73519 0 1948489 -338.73519 -338.73519 0.0030445329 0.00089297755 0.00092893221 0.0073116888 -338.73519 0 Loop time of 46.6677 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.731039955 -338.735194732 -338.735194732 Force two-norm initial, final = 0.984893 1e-05 Force max component initial, final = 0.89827 8.68123e-06 Final line search alpha, max atom move = 1 8.68123e-06 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.435 | 41.435 | 41.435 | 0.0 | 88.79 Neigh | 2.1893 | 2.1893 | 2.1893 | 0.0 | 4.69 Comm | 0.75766 | 0.75766 | 0.75766 | 0.0 | 1.62 Output | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.00 Modify | 0.0031381 | 0.0031381 | 0.0031381 | 0.0 | 0.01 Other | | 2.282 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76534 ave 76534 max 76534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76534 Ave neighs/atom = 659.776 Neighbor list builds = 194 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 : 1948489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948489 -338.59804 -338.59804 170.17932 -157.62211 -208.72728 876.88734 -338.59804 0 1948500 -338.6022 -338.6022 -194.40156 -36.230119 -371.72548 -175.24908 -338.6022 0 1948600 -338.60341 -338.60341 -0.95276469 0.93661436 12.83584 -16.630749 -338.60341 0 1948700 -338.60343 -338.60343 -0.02965803 -0.54140361 -0.49610477 0.94853429 -338.60343 0 1948800 -338.60343 -338.60343 -0.27706924 -0.098561175 -0.23203439 -0.50061216 -338.60343 0 1948900 -338.60343 -338.60343 -0.00078394059 0.0027683802 -0.0026850634 -0.0024351386 -338.60343 0 1949000 -338.60343 -338.60343 3.6999256e-06 -1.4517789e-05 1.0201533e-05 1.5416033e-05 -338.60343 0 1949100 -338.60343 -338.60343 3.5549795e-08 -8.8708568e-08 -2.5171767e-08 2.2052972e-07 -338.60343 0 1949200 -338.60343 -338.60343 2.054334e-09 1.6407095e-09 2.3567982e-09 2.1654943e-09 -338.60343 0 1949214 -338.60343 -338.60343 9.2511259e-09 1.5643371e-08 4.318956e-09 7.7910502e-09 -338.60343 0 Loop time of 27.8975 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.598039614 -338.603428906 -338.603428906 Force two-norm initial, final = 1.12968 2.29406e-11 Force max component initial, final = 1.04161 1.85901e-11 Final line search alpha, max atom move = 1 1.85901e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.052 | 25.052 | 25.052 | 0.0 | 89.80 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 4.11 Comm | 0.50933 | 0.50933 | 0.50933 | 0.0 | 1.83 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.08 Other | | 1.167 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 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 : 1949214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949214 -338.45685 -338.45685 184.93992 -231.21436 -169.85962 955.89375 -338.45685 0 1949300 -338.4629 -338.4629 -7.1568425 -7.7656005 9.0543041 -22.759231 -338.4629 0 1949400 -338.46298 -338.46298 -0.12011196 0.97112042 -0.98478124 -0.34667507 -338.46298 0 1949500 -338.46299 -338.46299 -0.71494464 -1.190626 -0.7670441 -0.18716385 -338.46299 0 1949600 -338.46299 -338.46299 -0.065270873 -0.038655787 -0.08821122 -0.068945611 -338.46299 0 1949627 -338.46299 -338.46299 0.076516913 0.14291167 0.048258886 0.03838018 -338.46299 0 Loop time of 16.3055 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.456846403 -338.462985903 -338.462985903 Force two-norm initial, final = 1.23113 0.000207162 Force max component initial, final = 1.13575 0.000169888 Final line search alpha, max atom move = 1 0.000169888 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 87.48 Neigh | 1.0493 | 1.0493 | 1.0493 | 0.0 | 6.44 Comm | 0.34414 | 0.34414 | 0.34414 | 0.0 | 2.11 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.6459 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949627 -338.31472 -338.31472 187.45811 -281.8253 -136.05391 980.25355 -338.31472 0 1949700 -338.3209 -338.3209 -3.2286825 -3.8299049 2.4471161 -8.3032587 -338.3209 0 1949800 -338.321 -338.321 -1.8580059 -2.0922897 -0.99673698 -2.484991 -338.321 0 1949900 -338.321 -338.321 -0.23587372 -0.43918983 -1.2852602 1.0168289 -338.321 0 1950000 -338.321 -338.321 0.19660785 -1.4472814 2.4587252 -0.42162018 -338.321 0 1950100 -338.321 -338.321 0.59040756 0.47493078 -0.20716039 1.5034523 -338.321 0 1950200 -338.321 -338.321 0.057687742 -0.20491741 0.48297994 -0.10499931 -338.321 0 1950300 -338.321 -338.321 0.0018418062 0.016524762 0.0039026409 -0.014901984 -338.321 0 1950400 -338.321 -338.321 -0.0009417202 -0.00079409831 -0.0010410123 -0.00099005003 -338.321 0 1950500 -338.321 -338.321 2.1189916e-08 -9.431247e-09 -9.6439261e-09 8.2644921e-08 -338.321 0 1950600 -338.321 -338.321 6.4237007e-09 6.6709057e-09 2.9981719e-09 9.6020245e-09 -338.321 0 1950607 -338.321 -338.321 -5.5822282e-09 -1.3675281e-09 -6.7754723e-09 -8.6036843e-09 -338.321 0 Loop time of 36.8161 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.31472216 -338.320998988 -338.320998988 Force two-norm initial, final = 1.26849 1.72308e-11 Force max component initial, final = 1.16502 1.02229e-11 Final line search alpha, max atom move = 1 1.02229e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.682 | 33.682 | 33.682 | 0.0 | 91.49 Neigh | 0.79702 | 0.79702 | 0.79702 | 0.0 | 2.16 Comm | 0.51991 | 0.51991 | 0.51991 | 0.0 | 1.41 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0024927 | 0.0024927 | 0.0024927 | 0.0 | 0.01 Other | | 1.814 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 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 : 1950607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950607 -338.17786 -338.17786 183.12858 -307.94883 -106.37481 963.70939 -338.17786 0 1950700 -338.18367 -338.18367 5.9335471 -19.309783 17.923355 19.187069 -338.18367 0 1950800 -338.18373 -338.18373 -0.30286966 -0.42202696 5.51131 -5.997892 -338.18373 0 1950900 -338.18374 -338.18374 1.5085798 5.6665326 -2.7573952 1.6166019 -338.18374 0 1951000 -338.18374 -338.18374 2.1638532 -0.15715603 4.9703066 1.678409 -338.18374 0 1951100 -338.18374 -338.18374 -0.01465525 -0.82306089 0.65963404 0.1194611 -338.18374 0 1951200 -338.18374 -338.18374 -0.12268365 0.21786007 -0.048577391 -0.53733364 -338.18374 0 1951300 -338.18374 -338.18374 -0.0096579849 0.0021894311 -0.0064162862 -0.0247471 -338.18374 0 1951400 -338.18374 -338.18374 -0.00028408607 -0.00018203037 -0.00032269036 -0.00034753747 -338.18374 0 1951500 -338.18374 -338.18374 -0.00010775069 -0.00011427713 -8.7741259e-05 -0.00012123367 -338.18374 0 1951600 -338.18374 -338.18374 8.8850232e-08 1.3355717e-07 1.2140761e-07 1.1585922e-08 -338.18374 0 1951700 -338.18374 -338.18374 6.1655384e-09 2.3213079e-09 3.6426126e-09 1.2532695e-08 -338.18374 0 1951798 -338.18374 -338.18374 3.5545177e-10 9.1747554e-10 2.9070471e-10 -1.4182493e-10 -338.18374 0 Loop time of 44.9516 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.177858011 -338.183740125 -338.183740125 Force two-norm initial, final = 1.25289 2.49588e-12 Force max component initial, final = 1.14569 1.09133e-12 Final line search alpha, max atom move = 1 1.09133e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.496 | 40.496 | 40.496 | 0.0 | 90.09 Neigh | 1.2757 | 1.2757 | 1.2757 | 0.0 | 2.84 Comm | 1.2352 | 1.2352 | 1.2352 | 0.0 | 2.75 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 0.01 Other | | 1.941 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 1951798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951798 -338.05124 -338.05124 170.66929 -312.85618 -81.25128 906.11532 -338.05124 0 1951800 -338.05176 -338.05176 166.38607 260.98849 193.86681 44.302899 -338.05176 0 1951900 -338.05624 -338.05624 14.395954 9.9606228 15.405568 17.82167 -338.05624 0 1952000 -338.05631 -338.05631 2.596693 4.5359541 2.104752 1.1493727 -338.05631 0 1952100 -338.05631 -338.05631 0.39784795 3.1341181 0.01789806 -1.9584723 -338.05631 0 1952200 -338.05631 -338.05631 -0.20632864 0.087258728 0.46608284 -1.1723275 -338.05631 0 1952300 -338.05631 -338.05631 -0.06446257 0.1624508 -0.3468428 -0.0089957111 -338.05631 0 1952400 -338.05631 -338.05631 -0.16439976 -0.59575732 0.055082297 0.047475754 -338.05631 0 1952500 -338.05631 -338.05631 5.9648054e-05 0.0008765948 -0.0003639971 -0.00033365353 -338.05631 0 1952600 -338.05631 -338.05631 0.0036540029 0.0056610732 0.0008177211 0.0044832144 -338.05631 0 1952620 -338.05631 -338.05631 1.025603e-05 6.8728536e-06 1.8270704e-05 5.6245322e-06 -338.05631 0 Loop time of 31.1143 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.051236595 -338.056308555 -338.056308555 Force two-norm initial, final = 1.18393 1.5643e-07 Force max component initial, final = 1.07755 3.11147e-08 Final line search alpha, max atom move = 1 3.11147e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.396 | 28.396 | 28.396 | 0.0 | 91.26 Neigh | 0.96383 | 0.96383 | 0.96383 | 0.0 | 3.10 Comm | 0.57443 | 0.57443 | 0.57443 | 0.0 | 1.85 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.01 Other | | 1.177 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952620 -337.93861 -337.93861 152.75706 -295.87671 -62.001664 816.14954 -337.93861 0 1952700 -337.94261 -337.94261 -19.46763 21.153571 -30.413915 -49.142547 -337.94261 0 1952800 -337.94265 -337.94265 -0.90030832 0.008029712 -0.14560669 -2.563348 -337.94265 0 1952900 -337.94265 -337.94265 -1.4193299 -1.7464157 -0.98667725 -1.5248969 -337.94265 0 1953000 -337.94265 -337.94265 -0.061420322 0.15226528 -0.13100526 -0.20552099 -337.94265 0 1953100 -337.94265 -337.94265 0.078838563 0.06968098 -0.077361452 0.24419616 -337.94265 0 1953200 -337.94265 -337.94265 -0.041124087 -0.079449537 -0.096986075 0.05306335 -337.94265 0 1953300 -337.94265 -337.94265 -0.033957858 0.010449177 0.054922773 -0.16724552 -337.94265 0 1953400 -337.94265 -337.94265 0.052367668 0.030764045 -0.0096545152 0.13599347 -337.94265 0 1953500 -337.94265 -337.94265 0.049153199 0.087217909 0.065403091 -0.0051614021 -337.94265 0 1953600 -337.94265 -337.94265 0.025273122 0.045855393 0.033439643 -0.0034756689 -337.94265 0 1953642 -337.94265 -337.94265 0.02207731 0.039792553 0.02424726 0.0021921189 -337.94265 0 Loop time of 38.1111 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.93861441 -337.94265039 -337.94265039 Force two-norm initial, final = 1.07044 6.76732e-05 Force max component initial, final = 0.970837 4.7357e-05 Final line search alpha, max atom move = 1 4.7357e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.114 | 35.114 | 35.114 | 0.0 | 92.13 Neigh | 0.76324 | 0.76324 | 0.76324 | 0.0 | 2.00 Comm | 0.59306 | 0.59306 | 0.59306 | 0.0 | 1.56 Output | 0.021005 | 0.021005 | 0.021005 | 0.0 | 0.06 Modify | 0.0026102 | 0.0026102 | 0.0026102 | 0.0 | 0.01 Other | | 1.618 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1953642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953642 -337.84276 -337.84276 130.3559 -263.67037 -44.780039 699.5181 -337.84276 0 1953700 -337.84562 -337.84562 9.3016311 -0.092509812 25.830482 2.166921 -337.84562 0 1953800 -337.84569 -337.84569 1.6655464 4.7028796 -3.3416042 3.6353637 -337.84569 0 1953900 -337.8457 -337.8457 -1.7398714 -2.7241852 -0.5937139 -1.9017151 -337.8457 0 1954000 -337.8457 -337.8457 0.31158236 0.093955826 0.29050163 0.55028961 -337.8457 0 1954100 -337.8457 -337.8457 -0.04290077 0.075957779 -0.087763677 -0.11689641 -337.8457 0 1954200 -337.8457 -337.8457 0.20844006 0.035382059 0.29072903 0.29920908 -337.8457 0 1954300 -337.8457 -337.8457 -0.027794391 -0.023277388 -0.026540462 -0.033565323 -337.8457 0 1954400 -337.8457 -337.8457 0.022684764 0.027582147 0.030773405 0.0096987388 -337.8457 0 1954500 -337.8457 -337.8457 0.00082406773 0.01117719 -0.0091157494 0.00041076231 -337.8457 0 1954510 -337.8457 -337.8457 0.0028684221 0.015629054 0.00296677 -0.0099905574 -337.8457 0 Loop time of 32.9904 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.842764999 -337.845698899 -337.845698899 Force two-norm initial, final = 0.920767 2.31345e-05 Force max component initial, final = 0.832319 1.86038e-05 Final line search alpha, max atom move = 1 1.86038e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.838 | 29.838 | 29.838 | 0.0 | 90.44 Neigh | 1.1732 | 1.1732 | 1.1732 | 0.0 | 3.56 Comm | 0.70812 | 0.70812 | 0.70812 | 0.0 | 2.15 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.07 Other | | 1.248 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76422 ave 76422 max 76422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76422 Ave neighs/atom = 658.81 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 : 1954510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954510 -337.76565 -337.76565 105.66007 -218.48194 -31.254247 566.71639 -337.76565 0 1954600 -337.76755 -337.76755 -2.8113427 5.4170641 -9.853413 -3.9976791 -337.76755 0 1954700 -337.76756 -337.76756 -0.16218847 -3.6714286 3.1453645 0.039498726 -337.76756 0 1954800 -337.76756 -337.76756 -0.59942125 -0.20489535 -0.85331829 -0.74005011 -337.76756 0 1954900 -337.76756 -337.76756 0.064323701 0.11260762 0.19727667 -0.11691318 -337.76756 0 1955000 -337.76756 -337.76756 0.0061314317 0.003763712 0.018189944 -0.0035593608 -337.76756 0 1955100 -337.76756 -337.76756 -0.00040105674 -0.00045115777 0.00011780005 -0.0008698125 -337.76756 0 1955200 -337.76756 -337.76756 4.4440839e-05 0.00084929669 -0.00075583423 3.9860056e-05 -337.76756 0 1955300 -337.76756 -337.76756 -1.9777969e-08 1.5175586e-07 -2.3188882e-07 2.0799047e-08 -337.76756 0 1955400 -337.76756 -337.76756 -7.2478123e-09 -8.2447898e-09 -1.2353908e-08 -1.144739e-09 -337.76756 0 1955474 -337.76756 -337.76756 -6.0334872e-09 -5.5337573e-09 6.6355166e-09 -1.9202221e-08 -337.76756 0 Loop time of 35.6742 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.76564822 -337.767556325 -337.767556325 Force two-norm initial, final = 0.747488 2.52877e-11 Force max component initial, final = 0.67446 2.28509e-11 Final line search alpha, max atom move = 1 2.28509e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.078 | 33.078 | 33.078 | 0.0 | 92.72 Neigh | 0.3697 | 0.3697 | 0.3697 | 0.0 | 1.04 Comm | 0.62091 | 0.62091 | 0.62091 | 0.0 | 1.74 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.01 Other | | 1.603 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955474 -337.70863 -337.70863 77.792225 -165.00896 -21.701802 420.08744 -337.70863 0 1955500 -337.7096 -337.7096 -1.6537818 -4.4600494 10.000637 -10.501933 -337.7096 0 1955600 -337.70968 -337.70968 -0.83964755 -0.60832296 -3.7192198 1.8086001 -337.70968 0 1955700 -337.70968 -337.70968 0.58310572 0.25085132 2.0742858 -0.57582001 -337.70968 0 1955800 -337.70968 -337.70968 0.081070752 0.49446442 -0.87986085 0.62860868 -337.70968 0 1955900 -337.70968 -337.70968 -0.35177564 -0.60466686 -0.5050113 0.05435124 -337.70968 0 1956000 -337.70968 -337.70968 -0.32821019 0.45219726 0.0390334 -1.4758612 -337.70968 0 1956100 -337.70968 -337.70968 -0.02730658 -0.0368877 -0.069012896 0.023980854 -337.70968 0 1956192 -337.70968 -337.70968 0.019037734 0.036156462 -0.054052759 0.075009498 -337.70968 0 Loop time of 27.3007 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.708633103 -337.709681653 -337.709681653 Force two-norm initial, final = 0.5553 0.000118652 Force max component initial, final = 0.500049 8.92817e-05 Final line search alpha, max atom move = 1 8.92817e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.432 | 24.432 | 24.432 | 0.0 | 89.49 Neigh | 1.3028 | 1.3028 | 1.3028 | 0.0 | 4.77 Comm | 0.46596 | 0.46596 | 0.46596 | 0.0 | 1.71 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 1.098 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76358 ave 76358 max 76358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76358 Ave neighs/atom = 658.259 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 : 1956192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956192 -337.67261 -337.67261 48.768133 -107.95721 -11.517183 265.77879 -337.67261 0 1956200 -337.67293 -337.67293 54.559482 -41.369977 128.02553 77.022895 -337.67293 0 1956300 -337.67304 -337.67304 -1.7553518 1.1119289 -4.0509728 -2.3270116 -337.67304 0 1956400 -337.67304 -337.67304 0.66816441 1.5769532 -0.38683745 0.81437747 -337.67304 0 1956500 -337.67304 -337.67304 0.24225143 0.81808067 -0.25980598 0.1684796 -337.67304 0 1956600 -337.67304 -337.67304 0.23372302 0.22369604 0.29964427 0.17782874 -337.67304 0 1956700 -337.67304 -337.67304 0.046667291 0.030894315 0.037286504 0.071821054 -337.67304 0 1956800 -337.67304 -337.67304 0.019059723 -0.002007681 0.0089874966 0.050199353 -337.67304 0 1956870 -337.67304 -337.67304 0.0035867232 0.012231356 0.013229332 -0.014700518 -337.67304 0 Loop time of 25.059 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.672613927 -337.673040271 -337.673040271 Force two-norm initial, final = 0.352874 3.24161e-05 Force max component initial, final = 0.316414 1.75005e-05 Final line search alpha, max atom move = 1 1.75005e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.187 | 23.187 | 23.187 | 0.0 | 92.53 Neigh | 0.40375 | 0.40375 | 0.40375 | 0.0 | 1.61 Comm | 0.33108 | 0.33108 | 0.33108 | 0.0 | 1.32 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 1.135 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956870 -337.65809 -337.65809 20.747125 -42.090499 -3.6114674 107.94334 -337.65809 0 1956900 -337.65817 -337.65817 -3.5338002 0.16661977 -6.3949634 -4.3730571 -337.65817 0 1957000 -337.65817 -337.65817 -0.11430713 -1.0755183 1.4046657 -0.67206878 -337.65817 0 1957100 -337.65817 -337.65817 -0.32122537 0.92010705 0.5554937 -2.4392769 -337.65817 0 1957200 -337.65817 -337.65817 -0.21052935 -0.62979971 0.78093707 -0.78272541 -337.65817 0 1957300 -337.65817 -337.65817 -0.088715691 -0.040815007 -0.18508224 -0.040249824 -337.65817 0 1957400 -337.65817 -337.65817 -0.02381855 0.12851544 -0.17955341 -0.020417677 -337.65817 0 1957500 -337.65817 -337.65817 -0.0078968138 -0.00036254371 -0.0090324403 -0.014295457 -337.65817 0 1957600 -337.65817 -337.65817 3.3002141e-05 -0.001283679 -0.0011521398 0.0025348252 -337.65817 0 1957700 -337.65817 -337.65817 -9.0085202e-09 -1.7811131e-08 1.1558634e-07 -1.2480077e-07 -337.65817 0 1957782 -337.65817 -337.65817 4.8236097e-08 3.4068904e-08 6.3892825e-08 4.6746562e-08 -337.65817 0 Loop time of 33.2729 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.658093145 -337.658172948 -337.658172948 Force two-norm initial, final = 0.143098 1.13115e-10 Force max component initial, final = 0.12852 7.60742e-11 Final line search alpha, max atom move = 1 7.60742e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.083 | 31.083 | 31.083 | 0.0 | 93.42 Neigh | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.42 Comm | 0.33 | 0.33 | 0.33 | 0.0 | 0.99 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 0.01 Other | | 1.716 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 1957782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957782 -337.66529 -337.66529 -10.513359 17.39644 3.3437958 -52.280314 -337.66529 0 1957800 -337.66531 -337.66531 -4.0708878 -8.8331978 -3.16896 -0.21050569 -337.66531 0 1957900 -337.66532 -337.66532 0.1835625 2.8067466 -0.9761963 -1.2798628 -337.66532 0 1958000 -337.66532 -337.66532 0.086746748 0.38529072 0.87168758 -0.99673806 -337.66532 0 1958100 -337.66532 -337.66532 -0.16183401 -0.73558493 0.45471504 -0.20463215 -337.66532 0 1958200 -337.66532 -337.66532 0.067675979 0.10155296 0.065822819 0.035652159 -337.66532 0 1958300 -337.66532 -337.66532 0.03197422 0.05657608 0.039591409 -0.00024482895 -337.66532 0 1958399 -337.66532 -337.66532 0.024557051 0.033644529 0.028309857 0.011716767 -337.66532 0 Loop time of 22.5975 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.665290198 -337.665317507 -337.665317507 Force two-norm initial, final = 0.0693147 6.28496e-05 Force max component initial, final = 0.0622485 4.00583e-05 Final line search alpha, max atom move = 1 4.00583e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.823 | 20.823 | 20.823 | 0.0 | 92.15 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 0.61 Comm | 0.61545 | 0.61545 | 0.61545 | 0.0 | 2.72 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 1.02 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 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 : 1958399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958399 -337.6941 -337.6941 -38.115976 82.280051 10.459174 -207.08715 -337.6941 0 1958400 -337.69413 -337.69413 23.384326 32.306442 12.884936 24.961601 -337.69413 0 1958500 -337.69437 -337.69437 3.4939483 13.009099 -1.1397007 -1.3875529 -337.69437 0 1958600 -337.69437 -337.69437 0.6397914 -0.097174871 2.1161455 -0.099596392 -337.69437 0 1958700 -337.69437 -337.69437 -0.12163271 -0.80316446 0.73671091 -0.2984446 -337.69437 0 1958800 -337.69437 -337.69437 0.0089152486 -0.12778776 0.021652008 0.1328815 -337.69437 0 1958880 -337.69437 -337.69437 -0.052091895 -0.11120395 -0.030850497 -0.014221235 -337.69437 0 Loop time of 18.0329 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.694102204 -337.694370177 -337.694370177 Force two-norm initial, final = 0.27434 0.000158006 Force max component initial, final = 0.246567 0.000132388 Final line search alpha, max atom move = 1 0.000132388 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.512 | 16.512 | 16.512 | 0.0 | 91.56 Neigh | 0.42204 | 0.42204 | 0.42204 | 0.0 | 2.34 Comm | 0.37676 | 0.37676 | 0.37676 | 0.0 | 2.09 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.01 Other | | 0.7208 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76318 ave 76318 max 76318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76318 Ave neighs/atom = 657.914 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 : 1958880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958880 -337.74412 -337.74412 -65.791896 140.68483 18.27115 -356.33167 -337.74412 0 1958900 -337.74478 -337.74478 2.6840439 -11.958935 19.941316 0.069751056 -337.74478 0 1959000 -337.7449 -337.7449 2.8787544 15.103921 5.8625498 -12.330207 -337.7449 0 1959100 -337.7449 -337.7449 0.020263876 -0.061370554 0.1375882 -0.015426016 -337.7449 0 1959200 -337.7449 -337.7449 0.057663226 0.26559811 -0.16967941 0.077070976 -337.7449 0 1959300 -337.7449 -337.7449 0.089983736 0.066035317 0.3447363 -0.14082041 -337.7449 0 1959400 -337.7449 -337.7449 0.027878352 -0.03790789 0.091470555 0.030072391 -337.7449 0 1959500 -337.7449 -337.7449 -0.00010239751 -0.0001443472 0.00012026338 -0.0002831087 -337.7449 0 1959600 -337.7449 -337.7449 -1.9698868e-06 2.5667577e-06 2.463614e-06 -1.0940032e-05 -337.7449 0 1959619 -337.7449 -337.7449 -4.3853604e-06 -2.37808e-06 -6.6380062e-06 -4.1399951e-06 -337.7449 0 Loop time of 27.4869 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.744119389 -337.744902095 -337.744902095 Force two-norm initial, final = 0.471328 9.81086e-09 Force max component initial, final = 0.424234 7.90226e-09 Final line search alpha, max atom move = 1 7.90226e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.28 | 25.28 | 25.28 | 0.0 | 91.97 Neigh | 0.62483 | 0.62483 | 0.62483 | 0.0 | 2.27 Comm | 0.49981 | 0.49981 | 0.49981 | 0.0 | 1.82 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0018795 | 0.0018795 | 0.0018795 | 0.0 | 0.01 Other | | 1.08 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76386 ave 76386 max 76386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76386 Ave neighs/atom = 658.5 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959619 -337.81456 -337.81456 -92.283748 193.23275 26.981527 -497.06552 -337.81456 0 1959700 -337.81607 -337.81607 -2.8351753 6.6267546 -5.3427578 -9.7895227 -337.81607 0 1959800 -337.8161 -337.8161 1.4733341 2.3303491 0.77927469 1.3103786 -337.8161 0 1959900 -337.8161 -337.8161 0.22479045 0.58545869 0.088109629 0.00080303133 -337.8161 0 1960000 -337.8161 -337.8161 -0.19298801 -0.57323094 0.28565934 -0.29139244 -337.8161 0 1960100 -337.8161 -337.8161 -0.076222711 0.016902898 -0.29826135 0.052690324 -337.8161 0 1960200 -337.8161 -337.8161 0.019172486 -0.033400616 0.026514951 0.064403123 -337.8161 0 1960206 -337.8161 -337.8161 -0.0015934004 0.038351877 -0.020166392 -0.022965686 -337.8161 0 Loop time of 22.0628 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.814561126 -337.816097569 -337.816097569 Force two-norm initial, final = 0.656165 6.07301e-05 Force max component initial, final = 0.591712 4.56407e-05 Final line search alpha, max atom move = 1 4.56407e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 90.10 Neigh | 0.71995 | 0.71995 | 0.71995 | 0.0 | 3.26 Comm | 0.43166 | 0.43166 | 0.43166 | 0.0 | 1.96 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.10 Other | | 1.011 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960206 -337.90424 -337.90424 -114.9832 238.76548 39.104908 -622.81998 -337.90424 0 1960300 -337.90666 -337.90666 -2.1918067 -2.5963104 -8.4765055 4.4973959 -337.90666 0 1960400 -337.9067 -337.9067 0.69498378 -2.7271133 -0.31582252 5.1278871 -337.9067 0 1960500 -337.9067 -337.9067 0.13068402 -0.25911971 0.28680372 0.36436804 -337.9067 0 1960600 -337.9067 -337.9067 0.031225959 -0.011549464 0.202867 -0.097639662 -337.9067 0 1960700 -337.9067 -337.9067 0.045073073 0.031895721 0.11691559 -0.013592092 -337.9067 0 1960800 -337.9067 -337.9067 0.010990758 0.010585701 -0.010794508 0.033181082 -337.9067 0 1960900 -337.9067 -337.9067 0.015169278 0.031836518 0.02406062 -0.010389304 -337.9067 0 1961000 -337.9067 -337.9067 6.4182349e-05 0.00072536987 -0.00057966239 4.6839571e-05 -337.9067 0 1961100 -337.9067 -337.9067 -1.5495823e-05 -0.00017728083 9.5537872e-05 3.5255484e-05 -337.9067 0 1961200 -337.9067 -337.9067 -0.0001321053 -7.0413779e-05 -0.00021479101 -0.00011111111 -337.9067 0 1961300 -337.9067 -337.9067 1.8752298e-07 5.7469152e-07 -4.1556301e-07 4.0344044e-07 -337.9067 0 1961400 -337.9067 -337.9067 2.6396048e-09 1.9024799e-09 5.2256897e-09 7.9064467e-10 -337.9067 0 1961436 -337.9067 -337.9067 -5.7472128e-10 -4.5167601e-11 9.582611e-11 -1.7748224e-09 -337.9067 0 Loop time of 45.6108 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.904237791 -337.906699752 -337.906699752 Force two-norm initial, final = 0.821257 2.78985e-12 Force max component initial, final = 0.741283 2.11263e-12 Final line search alpha, max atom move = 1 2.11263e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.615 | 41.615 | 41.615 | 0.0 | 91.24 Neigh | 0.94838 | 0.94838 | 0.94838 | 0.0 | 2.08 Comm | 0.96663 | 0.96663 | 0.96663 | 0.0 | 2.12 Output | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.00 Modify | 0.023571 | 0.023571 | 0.023571 | 0.0 | 0.05 Other | | 2.056 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 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 : 1961436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961436 -338.01136 -338.01136 -137.21163 270.42877 52.714078 -734.77774 -338.01136 0 1961500 -338.01473 -338.01473 10.393291 20.182399 36.622798 -25.625323 -338.01473 0 1961600 -338.01484 -338.01484 -1.3431306 -1.7793559 -2.4896269 0.23959088 -338.01484 0 1961700 -338.01485 -338.01485 1.3633351 3.5497264 0.85799247 -0.31771346 -338.01485 0 1961800 -338.01485 -338.01485 0.52661192 -1.3269478 0.083834552 2.822949 -338.01485 0 1961900 -338.01485 -338.01485 -0.097879428 -0.22633918 0.19451786 -0.26181696 -338.01485 0 1962000 -338.01485 -338.01485 0.14217335 0.22051947 0.10951328 0.096487308 -338.01485 0 1962100 -338.01485 -338.01485 0.017100963 -0.062906855 0.17682231 -0.062612564 -338.01485 0 1962200 -338.01485 -338.01485 -0.10506366 -0.12558013 -0.12321103 -0.066399821 -338.01485 0 1962300 -338.01485 -338.01485 0.0014801127 0.0016946449 0.0012396516 0.0015060416 -338.01485 0 1962400 -338.01485 -338.01485 -0.0020154701 -0.0026297395 -0.0023014184 -0.0011152524 -338.01485 0 1962500 -338.01485 -338.01485 -3.441273e-06 5.9192925e-05 -6.182063e-05 -7.6961147e-06 -338.01485 0 1962600 -338.01485 -338.01485 3.3380536e-09 9.108333e-09 1.6672359e-09 -7.614082e-10 -338.01485 0 1962640 -338.01485 -338.01485 1.1867011e-08 1.5511357e-08 8.9815503e-09 1.1108126e-08 -338.01485 0 Loop time of 44.9741 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.011360535 -338.014850241 -338.014850241 Force two-norm initial, final = 0.964777 3.21046e-11 Force max component initial, final = 0.874349 1.84494e-11 Final line search alpha, max atom move = 1 1.84494e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.63 | 40.63 | 40.63 | 0.0 | 90.34 Neigh | 1.3346 | 1.3346 | 1.3346 | 0.0 | 2.97 Comm | 0.85152 | 0.85152 | 0.85152 | 0.0 | 1.89 Output | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.00 Modify | 0.0031407 | 0.0031407 | 0.0031407 | 0.0 | 0.01 Other | | 2.154 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 1962640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962640 -338.13346 -338.13346 -154.32337 289.40923 70.548315 -822.92766 -338.13346 0 1962700 -338.13771 -338.13771 -11.974289 14.284724 -49.328066 -0.87952448 -338.13771 0 1962800 -338.13794 -338.13794 5.2376795 3.7130556 11.71672 0.2832631 -338.13794 0 1962900 -338.13795 -338.13795 0.42631311 -0.57350102 1.6948025 0.1576379 -338.13795 0 1963000 -338.13796 -338.13796 -0.11239938 0.11523534 -0.38055163 -0.071881869 -338.13796 0 1963100 -338.13796 -338.13796 0.018186097 0.03765981 -0.010570101 0.027468583 -338.13796 0 1963200 -338.13796 -338.13796 -0.0028755002 0.0039652349 -0.010255065 -0.0023366704 -338.13796 0 1963247 -338.13796 -338.13796 0.0052669145 -0.00027388713 0.010411582 0.0056630482 -338.13796 0 Loop time of 23.2109 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.133464444 -338.137955238 -338.137955238 Force two-norm initial, final = 1.07649 1.56415e-05 Force max component initial, final = 0.978996 1.23835e-05 Final line search alpha, max atom move = 1 1.23835e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 88.61 Neigh | 1.1188 | 1.1188 | 1.1188 | 0.0 | 4.82 Comm | 0.50041 | 0.50041 | 0.50041 | 0.0 | 2.16 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.01 Other | | 1.023 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 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 : 1963247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963247 -338.26709 -338.26709 -167.6033 291.16163 91.051402 -885.02293 -338.26709 0 1963300 -338.27201 -338.27201 -23.688351 -61.6992 -10.441237 1.075383 -338.27201 0 1963400 -338.27241 -338.27241 1.5066472 -0.65582364 -1.5405866 6.7163517 -338.27241 0 1963500 -338.27242 -338.27242 -0.3767113 0.14971905 -1.0414413 -0.23841164 -338.27242 0 1963600 -338.27242 -338.27242 0.057739692 1.0168048 0.10483603 -0.94842177 -338.27242 0 1963700 -338.27242 -338.27242 0.044302031 0.12804146 0.12108096 -0.11621632 -338.27242 0 1963800 -338.27242 -338.27242 0.045562711 0.046700201 -0.04457567 0.1345636 -338.27242 0 1963900 -338.27242 -338.27242 0.071636569 0.0780002 0.041971848 0.094937658 -338.27242 0 1964000 -338.27242 -338.27242 0.049560084 0.039167565 0.064195346 0.045317341 -338.27242 0 1964100 -338.27242 -338.27242 1.8721732e-06 8.3028615e-05 9.3082016e-05 -0.00017049411 -338.27242 0 1964200 -338.27242 -338.27242 2.8072973e-08 5.46397e-07 -6.9017385e-07 2.2799577e-07 -338.27242 0 1964274 -338.27242 -338.27242 1.1099938e-09 4.6229628e-09 -5.0450381e-09 3.7520566e-09 -338.27242 0 Loop time of 38.3611 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.267085931 -338.272422089 -338.272422089 Force two-norm initial, final = 1.15209 1.16904e-11 Force max component initial, final = 1.05257 5.99869e-12 Final line search alpha, max atom move = 1 5.99869e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.859 | 34.859 | 34.859 | 0.0 | 90.87 Neigh | 1.1716 | 1.1716 | 1.1716 | 0.0 | 3.05 Comm | 0.59825 | 0.59825 | 0.59825 | 0.0 | 1.56 Output | 0.020917 | 0.020917 | 0.020917 | 0.0 | 0.05 Modify | 0.0027568 | 0.0027568 | 0.0027568 | 0.0 | 0.01 Other | | 1.709 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 99 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 : 1964274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964274 -338.40773 -338.40773 -174.4657 272.12387 116.93179 -912.45276 -338.40773 0 1964300 -338.41299 -338.41299 -23.70905 -5.6353743 -42.021951 -23.469824 -338.41299 0 1964400 -338.41357 -338.41357 -1.9782596 -0.54572597 -1.9013604 -3.4876924 -338.41357 0 1964500 -338.41358 -338.41358 -0.26267851 1.86956 -1.1326586 -1.5249369 -338.41358 0 1964600 -338.41358 -338.41358 1.1538932 1.7753168 0.10954734 1.5768153 -338.41358 0 1964700 -338.41358 -338.41358 0.1197899 0.1116626 -0.00085968123 0.24856677 -338.41358 0 1964800 -338.41358 -338.41358 -0.0066569779 -0.009682054 -0.012650397 0.0023615167 -338.41358 0 1964900 -338.41358 -338.41358 0.00083032363 -0.0021294132 0.0030811954 0.0015391887 -338.41358 0 1965000 -338.41358 -338.41358 3.5050132e-05 0.00032289939 -0.00068667051 0.00046892152 -338.41358 0 1965065 -338.41358 -338.41358 1.9667829e-09 -1.9047758e-08 6.6210086e-09 1.8327098e-08 -338.41358 0 Loop time of 29.5718 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.407726254 -338.413579269 -338.413579269 Force two-norm initial, final = 1.1816 9.98558e-11 Force max component initial, final = 1.08488 2.26346e-11 Final line search alpha, max atom move = 1 2.26346e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.713 | 26.713 | 26.713 | 0.0 | 90.33 Neigh | 0.95066 | 0.95066 | 0.95066 | 0.0 | 3.21 Comm | 0.63526 | 0.63526 | 0.63526 | 0.0 | 2.15 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.01 Other | | 1.27 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 1965065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965065 -338.54962 -338.54962 -173.7577 232.61229 147.58448 -901.46987 -338.54962 0 1965100 -338.55519 -338.55519 -72.208751 -72.028736 11.330873 -155.92839 -338.55519 0 1965200 -338.55552 -338.55552 1.625122 4.2391135 3.9166898 -3.2804371 -338.55552 0 1965300 -338.55552 -338.55552 -0.3569944 -0.47970088 -1.1357414 0.54445905 -338.55552 0 1965400 -338.55552 -338.55552 -0.90456861 1.3505712 -2.3846494 -1.6796277 -338.55552 0 1965500 -338.55552 -338.55552 -0.033002136 -0.0069167051 -0.022787482 -0.069302219 -338.55552 0 1965600 -338.55552 -338.55552 0.013900354 0.025386734 -0.0031090551 0.019423383 -338.55552 0 1965700 -338.55552 -338.55552 0.0023723964 0.0096596332 -0.0034805617 0.00093811766 -338.55552 0 1965719 -338.55552 -338.55552 -0.00033480392 -4.5754046e-05 -0.00050957679 -0.00044908094 -338.55552 0 Loop time of 24.874 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.549620827 -338.555521563 -338.555521563 Force two-norm initial, final = 1.16207 1.8597e-06 Force max component initial, final = 1.0715 6.05509e-07 Final line search alpha, max atom move = 1 6.05509e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.331 | 22.331 | 22.331 | 0.0 | 89.78 Neigh | 1.1146 | 1.1146 | 1.1146 | 0.0 | 4.48 Comm | 0.47931 | 0.47931 | 0.47931 | 0.0 | 1.93 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.09 Other | | 0.9269 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965719 -338.68595 -338.68595 -163.99752 175.09953 181.99166 -849.08375 -338.68595 0 1965800 -338.69127 -338.69127 -7.8175249 -11.84251 -6.4530171 -5.1570473 -338.69127 0 1965900 -338.69135 -338.69135 -0.058484602 -0.95100902 1.7133452 -0.93779003 -338.69135 0 1966000 -338.69135 -338.69135 -0.034661855 0.59768576 -0.86610496 0.16443364 -338.69135 0 1966100 -338.69135 -338.69135 0.13374701 0.58670478 -0.15649947 -0.028964262 -338.69135 0 1966200 -338.69135 -338.69135 0.18057361 0.18720553 0.30917204 0.045343255 -338.69135 0 1966300 -338.69135 -338.69135 0.003684082 0.014527741 0.005183533 -0.0086590279 -338.69135 0 1966400 -338.69135 -338.69135 0.014208588 0.016231646 0.0094979248 0.016896193 -338.69135 0 1966500 -338.69135 -338.69135 0.0020625469 0.0027882259 0.00045856002 0.0029408549 -338.69135 0 1966600 -338.69135 -338.69135 -4.9240536e-05 -0.00029318304 -8.7282251e-05 0.00023274368 -338.69135 0 1966700 -338.69135 -338.69135 -5.4444388e-05 -7.3589937e-05 -6.3135763e-05 -2.6607464e-05 -338.69135 0 1966800 -338.69135 -338.69135 -2.1071425e-06 -9.0020946e-06 1.1290624e-06 1.5516048e-06 -338.69135 0 1966834 -338.69135 -338.69135 -3.8719672e-08 1.1780158e-07 1.8171143e-07 -4.1567202e-07 -338.69135 0 Loop time of 41.758 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.685950629 -338.69135179 -338.69135179 Force two-norm initial, final = 1.09284 1.70074e-09 Force max component initial, final = 1.00894 4.9406e-10 Final line search alpha, max atom move = 1 4.9406e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.868 | 37.868 | 37.868 | 0.0 | 90.68 Neigh | 1.248 | 1.248 | 1.248 | 0.0 | 2.99 Comm | 0.67537 | 0.67537 | 0.67537 | 0.0 | 1.62 Output | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.05 Modify | 0.0029213 | 0.0029213 | 0.0029213 | 0.0 | 0.01 Other | | 1.943 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 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 : 1966834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966834 -338.80923 -338.80923 -148.83518 91.938707 219.37653 -757.82077 -338.80923 0 1966900 -338.81346 -338.81346 -7.2222894 -12.034776 8.2928854 -17.924978 -338.81346 0 1967000 -338.81363 -338.81363 -0.30219177 -3.765648 7.4104241 -4.5513513 -338.81363 0 1967100 -338.81364 -338.81364 -1.0769634 0.42109393 -1.111899 -2.5400851 -338.81364 0 1967200 -338.81364 -338.81364 0.37667184 1.4972718 0.14551613 -0.51277242 -338.81364 0 1967300 -338.81364 -338.81364 0.049800937 0.10780116 0.47065308 -0.42905143 -338.81364 0 1967400 -338.81364 -338.81364 -0.018189889 -0.10400302 -0.033377949 0.082811307 -338.81364 0 1967500 -338.81364 -338.81364 0.010453788 0.034213047 0.0041651933 -0.0070168772 -338.81364 0 1967600 -338.81364 -338.81364 -2.7973196e-05 -6.110385e-05 -0.00019985569 0.00017703996 -338.81364 0 1967700 -338.81364 -338.81364 -2.3477118e-06 -2.2437194e-06 -2.3707346e-06 -2.4286814e-06 -338.81364 0 1967711 -338.81364 -338.81364 -2.4053976e-06 7.3007623e-07 3.4332021e-07 -8.2895893e-06 -338.81364 0 Loop time of 32.6469 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.809232948 -338.813637935 -338.813637935 Force two-norm initial, final = 0.979806 1.02009e-08 Force max component initial, final = 0.900259 9.85018e-09 Final line search alpha, max atom move = 1 9.85018e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.496 | 29.496 | 29.496 | 0.0 | 90.35 Neigh | 0.88739 | 0.88739 | 0.88739 | 0.0 | 2.72 Comm | 0.64023 | 0.64023 | 0.64023 | 0.0 | 1.96 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.01 Other | | 1.621 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1967711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967711 -338.91225 -338.91225 -122.2236 -3.0273076 258.75637 -622.39985 -338.91225 0 1967800 -338.9152 -338.9152 11.48099 24.050087 19.078005 -8.6851214 -338.9152 0 1967900 -338.91531 -338.91531 6.9815412 -3.9565244 6.7773605 18.123788 -338.91531 0 1968000 -338.91532 -338.91532 0.85380924 2.7628201 1.5694418 -1.7708342 -338.91532 0 1968100 -338.91532 -338.91532 0.33777206 -0.26720794 0.5100205 0.77050362 -338.91532 0 1968200 -338.91532 -338.91532 0.2311365 -0.37956765 0.46009604 0.61288111 -338.91532 0 1968300 -338.91532 -338.91532 -0.097519195 -0.11330901 -0.00067540689 -0.17857316 -338.91532 0 1968400 -338.91532 -338.91532 0.015035898 0.030628351 0.017476096 -0.0029967521 -338.91532 0 1968500 -338.91532 -338.91532 -1.2095218e-05 -0.0001858424 -0.00076979083 0.00091934758 -338.91532 0 1968600 -338.91532 -338.91532 1.8120964e-05 1.0216021e-05 2.9437927e-05 1.4708944e-05 -338.91532 0 1968700 -338.91532 -338.91532 -7.2149394e-08 1.1589464e-07 -4.3060083e-08 -2.8928274e-07 -338.91532 0 1968723 -338.91532 -338.91532 -3.6189864e-09 2.1908592e-07 -5.0174785e-07 2.7180497e-07 -338.91532 0 Loop time of 39.4752 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.912249244 -338.915320819 -338.915320819 Force two-norm initial, final = 0.830165 7.31026e-10 Force max component initial, final = 0.739217 5.95699e-10 Final line search alpha, max atom move = 1 5.95699e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.332 | 34.332 | 34.332 | 0.0 | 86.97 Neigh | 2.6777 | 2.6777 | 2.6777 | 0.0 | 6.78 Comm | 0.76325 | 0.76325 | 0.76325 | 0.0 | 1.93 Output | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.05 Modify | 0.023092 | 0.023092 | 0.023092 | 0.0 | 0.06 Other | | 1.658 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 240 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968723 -338.98911 -338.98911 -91.953818 -111.90483 294.78333 -458.73996 -338.98911 0 1968800 -338.99082 -338.99082 -15.610771 -7.2669588 -24.654099 -14.911257 -338.99082 0 1968900 -338.99086 -338.99086 -0.26536547 -0.55018569 0.82933591 -1.0752466 -338.99086 0 1969000 -338.99086 -338.99086 -0.63543697 -2.4284907 -0.27517282 0.79735262 -338.99086 0 1969100 -338.99086 -338.99086 0.1792167 -0.23550046 -0.3339092 1.1070598 -338.99086 0 1969200 -338.99086 -338.99086 -0.021224591 -0.037172789 -0.029057119 0.002556134 -338.99086 0 1969300 -338.99086 -338.99086 -0.021480853 -0.030727978 -0.027044542 -0.0066700386 -338.99086 0 1969400 -338.99086 -338.99086 -0.006914263 -0.0024947123 0.007180085 -0.025428162 -338.99086 0 1969500 -338.99086 -338.99086 -0.0018221448 -0.0053821806 0.0017511092 -0.0018353629 -338.99086 0 1969545 -338.99086 -338.99086 3.9637377e-06 -1.5121368e-05 8.8439019e-06 1.8168679e-05 -338.99086 0 Loop time of 30.5987 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.989107994 -338.990858988 -338.990858988 Force two-norm initial, final = 0.68106 3.01924e-08 Force max component initial, final = 0.544742 2.15786e-08 Final line search alpha, max atom move = 1 2.15786e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.845 | 27.845 | 27.845 | 0.0 | 91.00 Neigh | 0.6417 | 0.6417 | 0.6417 | 0.0 | 2.10 Comm | 0.65728 | 0.65728 | 0.65728 | 0.0 | 2.15 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 0.01 Other | | 1.452 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 1969545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969545 -339.0366 -339.0366 -55.675228 -215.57694 326.95964 -278.40839 -339.0366 0 1969600 -339.03733 -339.03733 -6.8772304 2.4773574 -7.2792248 -15.829824 -339.03733 0 1969700 -339.03735 -339.03735 -2.6675488 -2.2591465 -2.7118057 -3.0316942 -339.03735 0 1969800 -339.03735 -339.03735 0.084667146 0.22271643 -0.45663878 0.48792379 -339.03735 0 1969900 -339.03735 -339.03735 0.3023388 0.50838508 0.65371069 -0.25507939 -339.03735 0 1970000 -339.03735 -339.03735 -0.24038568 -0.28269584 -0.25963486 -0.17882635 -339.03735 0 1970100 -339.03735 -339.03735 0.1211461 0.2033494 0.12210094 0.037987946 -339.03735 0 1970200 -339.03735 -339.03735 -0.062720779 -0.05094498 -0.08775412 -0.049463236 -339.03735 0 1970300 -339.03735 -339.03735 -0.0096095103 -0.012578634 -0.0074535432 -0.0087963532 -339.03735 0 1970357 -339.03735 -339.03735 0.00063042042 0.0010222141 0.00021303514 0.00065601198 -339.03735 0 Loop time of 29.9131 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.036600007 -339.037349283 -339.037349283 Force two-norm initial, final = 0.579578 1.49516e-06 Force max component initial, final = 0.388205 1.21388e-06 Final line search alpha, max atom move = 1 1.21388e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.621 | 27.621 | 27.621 | 0.0 | 92.34 Neigh | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.56 Comm | 0.54331 | 0.54331 | 0.54331 | 0.0 | 1.82 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.01 Other | | 1.28 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 1970357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970357 -339.05492 -339.05492 -20.755451 -304.0044 347.3285 -105.59045 -339.05492 0 1970400 -339.05515 -339.05515 1.1301724 -2.3952261 2.5778757 3.2078676 -339.05515 0 1970500 -339.05515 -339.05515 1.525027 3.158134 -0.60408386 2.0210309 -339.05515 0 1970600 -339.05515 -339.05515 -0.36431523 -0.054174687 -0.032242164 -1.0065288 -339.05515 0 1970700 -339.05515 -339.05515 0.14794596 0.061798254 0.20255882 0.17948082 -339.05515 0 1970800 -339.05515 -339.05515 0.002175818 0.026273189 -0.025541262 0.0057955268 -339.05515 0 1970900 -339.05515 -339.05515 -0.016999464 -0.029814761 0.040345701 -0.061529331 -339.05515 0 1971000 -339.05515 -339.05515 0.0056536232 0.004040908 0.0048531551 0.0080668065 -339.05515 0 1971100 -339.05515 -339.05515 -0.00012360708 -0.00011156733 -7.6036424e-05 -0.00018321749 -339.05515 0 1971200 -339.05515 -339.05515 -5.372812e-08 -6.6748026e-08 -4.2440383e-08 -5.1995952e-08 -339.05515 0 1971214 -339.05515 -339.05515 -1.4968757e-09 3.7547341e-09 -1.9652289e-08 1.1406928e-08 -339.05515 0 Loop time of 31.1429 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.054915156 -339.055150877 -339.055150877 Force two-norm initial, final = 0.563721 5.6028e-11 Force max component initial, final = 0.412364 2.33233e-11 Final line search alpha, max atom move = 1 2.33233e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.18 | 29.18 | 29.18 | 0.0 | 93.70 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.33 Comm | 0.62573 | 0.62573 | 0.62573 | 0.0 | 2.01 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.01 Other | | 1.231 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971214 -339.04762 -339.04762 10.041234 -370.56621 352.06032 48.629593 -339.04762 0 1971300 -339.04781 -339.04781 1.0966455 0.43051037 2.3964787 0.46294731 -339.04781 0 1971400 -339.04781 -339.04781 -0.10648885 0.72214548 -0.41634975 -0.62526228 -339.04781 0 1971500 -339.04781 -339.04781 0.060146972 -0.038169741 0.95520704 -0.73659638 -339.04781 0 1971600 -339.04781 -339.04781 -0.090043583 -0.29194809 -0.084575671 0.10639301 -339.04781 0 1971700 -339.04781 -339.04781 0.023475332 0.025310967 -0.035799892 0.080914921 -339.04781 0 1971757 -339.04781 -339.04781 0.047707517 0.053455674 0.037458965 0.052207911 -339.04781 0 Loop time of 19.6883 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.047619078 -339.04781305 -339.04781305 Force two-norm initial, final = 0.60997 0.000115484 Force max component initial, final = 0.43994 6.3489e-05 Final line search alpha, max atom move = 1 6.3489e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 92.28 Neigh | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.86 Comm | 0.23613 | 0.23613 | 0.23613 | 0.0 | 1.20 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 1.113 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971757 -339.02074 -339.02074 33.574551 -408.70206 343.36016 166.06556 -339.02074 0 1971800 -339.02111 -339.02111 5.0853655 6.0009327 11.512724 -2.2575604 -339.02111 0 1971900 -339.02113 -339.02113 0.36102631 -1.6474228 0.51723187 2.2132698 -339.02113 0 1972000 -339.02113 -339.02113 0.88499302 1.0611131 0.4939809 1.0998851 -339.02113 0 1972100 -339.02113 -339.02113 -0.51905717 -0.39882798 -1.3409938 0.18265034 -339.02113 0 1972200 -339.02113 -339.02113 0.01223083 0.10693238 -0.029381497 -0.040858393 -339.02113 0 1972300 -339.02113 -339.02113 0.003836975 -0.037763356 0.030261957 0.019012324 -339.02113 0 1972308 -339.02113 -339.02113 0.010592298 -0.024837285 0.05413581 0.0024783703 -339.02113 0 Loop time of 20.255 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.020739029 -339.021127659 -339.021127659 Force two-norm initial, final = 0.666448 7.38342e-05 Force max component initial, final = 0.485229 6.42533e-05 Final line search alpha, max atom move = 1 6.42533e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 92.18 Neigh | 0.3102 | 0.3102 | 0.3102 | 0.0 | 1.53 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 1.38 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.042304 | 0.042304 | 0.042304 | 0.0 | 0.21 Other | | 0.9502 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 1972308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972308 -338.98137 -338.98137 50.273318 -414.91602 319.09417 246.6418 -338.98137 0 1972400 -338.98198 -338.98198 7.5636894 -4.3851019 13.725703 13.350467 -338.98198 0 1972500 -338.98199 -338.98199 1.0354196 2.0638904 1.3329009 -0.29053254 -338.98199 0 1972600 -338.98199 -338.98199 0.4481942 0.012139161 0.65849381 0.67394963 -338.98199 0 1972700 -338.98199 -338.98199 0.21048656 -0.17733465 1.0789553 -0.27016099 -338.98199 0 1972800 -338.98199 -338.98199 -0.010865208 0.080841392 0.044719326 -0.15815634 -338.98199 0 1972900 -338.98199 -338.98199 0.0020952231 0.06792576 -0.12577751 0.064137419 -338.98199 0 1973000 -338.98199 -338.98199 0.0055589842 -0.026514927 0.035415194 0.0077766856 -338.98199 0 1973050 -338.98199 -338.98199 0.0010271028 0.0093597129 0.0082793149 -0.014557719 -338.98199 0 Loop time of 27.6757 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.981373882 -338.981991926 -338.981991926 Force two-norm initial, final = 0.692536 2.36079e-05 Force max component initial, final = 0.492628 1.72828e-05 Final line search alpha, max atom move = 1 1.72828e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.751 | 24.751 | 24.751 | 0.0 | 89.43 Neigh | 1.0311 | 1.0311 | 1.0311 | 0.0 | 3.73 Comm | 0.58921 | 0.58921 | 0.58921 | 0.0 | 2.13 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.302 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76686 ave 76686 max 76686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76686 Ave neighs/atom = 661.086 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 : 1973050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973050 -339.01016 -339.01016 -36.033316 5.7259905 62.160776 -175.98671 -339.01016 0 1973100 -339.01039 -339.01039 3.1853737 15.658033 -6.8406709 0.73875911 -339.01039 0 1973200 -339.01041 -339.01041 -0.19165812 1.4618695 -1.5448282 -0.49201564 -339.01041 0 1973300 -339.01041 -339.01041 0.04249056 0.66189145 -0.37666598 -0.15775379 -339.01041 0 1973400 -339.01041 -339.01041 -0.004462036 0.15039505 0.15348613 -0.31726729 -339.01041 0 1973500 -339.01041 -339.01041 0.017805528 0.00093759265 0.042869205 0.0096097852 -339.01041 0 1973600 -339.01041 -339.01041 -0.00053337014 0.0024340324 -0.003290743 -0.00074339983 -339.01041 0 1973700 -339.01041 -339.01041 -0.00015189124 -0.00036159073 -0.00015893901 6.4856031e-05 -339.01041 0 Loop time of 23.9546 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.010161844 -339.010409407 -339.010409407 Force two-norm initial, final = 0.230317 5.94338e-07 Force max component initial, final = 0.208962 4.29328e-07 Final line search alpha, max atom move = 1 4.29328e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.031 | 22.031 | 22.031 | 0.0 | 91.97 Neigh | 0.51776 | 0.51776 | 0.51776 | 0.0 | 2.16 Comm | 0.37803 | 0.37803 | 0.37803 | 0.0 | 1.58 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.09 Other | | 1.005 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973700 -338.9676 -338.9676 50.892467 -398.44666 293.77719 257.34687 -338.9676 0 1973800 -338.96825 -338.96825 7.6080839 -6.5941145 11.015438 18.402928 -338.96825 0 1973900 -338.96825 -338.96825 0.16124993 0.36417412 0.18860456 -0.069028894 -338.96825 0 1974000 -338.96825 -338.96825 -0.06288359 0.20219538 -0.096694859 -0.29415129 -338.96825 0 1974100 -338.96825 -338.96825 0.073712796 0.10902965 0.059168239 0.052940497 -338.96825 0 1974200 -338.96825 -338.96825 0.082265918 0.11233551 0.12520891 0.009253334 -338.96825 0 1974300 -338.96825 -338.96825 0.056518749 0.091750496 0.080076029 -0.0022702776 -338.96825 0 1974374 -338.96825 -338.96825 -0.014520819 -0.032242317 -0.026514925 0.015194785 -338.96825 0 Loop time of 24.8704 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.967598904 -338.968251538 -338.968251538 Force two-norm initial, final = 0.668995 5.29984e-05 Force max component initial, final = 0.473083 3.82993e-05 Final line search alpha, max atom move = 1 3.82993e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.901 | 22.901 | 22.901 | 0.0 | 92.08 Neigh | 0.44982 | 0.44982 | 0.44982 | 0.0 | 1.81 Comm | 0.39013 | 0.39013 | 0.39013 | 0.0 | 1.57 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.09 Other | | 1.107 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974374 -338.92562 -338.92562 53.295038 -348.85531 246.24207 262.49835 -338.92562 0 1974400 -338.92618 -338.92618 -0.35197186 -2.8162328 -0.41515881 2.175476 -338.92618 0 1974500 -338.92623 -338.92623 -0.163235 -0.50853688 1.0850826 -1.0662507 -338.92623 0 1974600 -338.92623 -338.92623 0.36289428 0.12990108 -0.18431652 1.1430983 -338.92623 0 1974700 -338.92623 -338.92623 0.20399089 0.047682585 0.40855601 0.15573406 -338.92623 0 1974800 -338.92623 -338.92623 0.17832153 0.094484136 0.13729258 0.30318786 -338.92623 0 1974900 -338.92623 -338.92623 -0.025076772 -0.034635197 -0.054505744 0.013910626 -338.92623 0 1975000 -338.92623 -338.92623 -0.050761414 -0.073654216 -0.049134638 -0.029495389 -338.92623 0 1975100 -338.92623 -338.92623 4.6163917e-05 -0.0027870571 -0.0007952805 0.0037208293 -338.92623 0 1975164 -338.92623 -338.92623 -4.9346175e-06 -2.5828948e-05 -1.25398e-06 1.2279075e-05 -338.92623 0 Loop time of 28.9821 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.92562194 -338.926234447 -338.926234447 Force two-norm initial, final = 0.602403 3.40671e-08 Force max component initial, final = 0.414236 3.06815e-08 Final line search alpha, max atom move = 1 3.06815e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 92.97 Neigh | 0.33335 | 0.33335 | 0.33335 | 0.0 | 1.15 Comm | 0.47971 | 0.47971 | 0.47971 | 0.0 | 1.66 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.222 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 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 : 1975164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975164 -338.88911 -338.88911 46.334789 -282.61119 193.90959 227.70597 -338.88911 0 1975200 -338.88954 -338.88954 -3.5455664 -3.4767672 -3.4593647 -3.7005673 -338.88954 0 1975300 -338.88956 -338.88956 -2.0246481 -2.2858431 3.515964 -7.3040653 -338.88956 0 1975400 -338.88956 -338.88956 0.42981288 1.2873816 0.0032377729 -0.0011807675 -338.88956 0 1975500 -338.88956 -338.88956 -0.033150311 -0.0054578754 0.037685097 -0.13167815 -338.88956 0 1975600 -338.88956 -338.88956 -0.053030252 -0.13761886 -0.0063866074 -0.015085285 -338.88956 0 1975700 -338.88956 -338.88956 -0.065869762 -0.1259327 -0.013100504 -0.058576078 -338.88956 0 1975800 -338.88956 -338.88956 0.013410995 -0.056317924 0.085839369 0.010711539 -338.88956 0 1975900 -338.88956 -338.88956 -0.027099503 -0.070653029 -0.014138316 0.0034928362 -338.88956 0 1976000 -338.88956 -338.88956 -0.00087583527 0.0021564497 -0.00068798702 -0.0040959685 -338.88956 0 1976100 -338.88956 -338.88956 0.00045909254 0.0021412005 0.0012342856 -0.0019982085 -338.88956 0 1976190 -338.88956 -338.88956 2.4757621e-06 4.0788972e-06 4.2048119e-06 -8.5642291e-07 -338.88956 0 Loop time of 37.457 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.889113231 -338.889563336 -338.889563336 Force two-norm initial, final = 0.495319 9.96266e-09 Force max component initial, final = 0.335601 4.99269e-09 Final line search alpha, max atom move = 1 4.99269e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.988 | 34.988 | 34.988 | 0.0 | 93.41 Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 0.72 Comm | 0.47096 | 0.47096 | 0.47096 | 0.0 | 1.26 Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.00 Modify | 0.0027518 | 0.0027518 | 0.0027518 | 0.0 | 0.01 Other | | 1.726 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976190 -338.8619 -338.8619 35.796763 -198.92893 133.87435 172.44486 -338.8619 0 1976200 -338.8621 -338.8621 10.124678 10.698844 11.0996 8.5755901 -338.8621 0 1976300 -338.86215 -338.86215 1.4546531 2.4919886 1.3770748 0.49489607 -338.86215 0 1976400 -338.86215 -338.86215 -0.46546364 -1.1740755 0.16417538 -0.38649076 -338.86215 0 1976500 -338.86215 -338.86215 0.15253514 0.87487599 -0.26271372 -0.15455685 -338.86215 0 1976600 -338.86215 -338.86215 -0.037708742 0.001492488 -0.025272134 -0.089346581 -338.86215 0 1976700 -338.86215 -338.86215 -0.008253688 -0.011628738 -0.0016547091 -0.011477616 -338.86215 0 1976800 -338.86215 -338.86215 -0.0021066178 -0.0016232964 -0.0011608163 -0.0035357407 -338.86215 0 1976886 -338.86215 -338.86215 0.0010640798 0.0034524116 0.00012221763 -0.00038238974 -338.86215 0 Loop time of 25.4349 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.861903089 -338.8621519 -338.8621519 Force two-norm initial, final = 0.35596 4.17413e-06 Force max component initial, final = 0.236243 4.1009e-06 Final line search alpha, max atom move = 1 4.1009e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.649 | 23.649 | 23.649 | 0.0 | 92.98 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.77 Comm | 0.60501 | 0.60501 | 0.60501 | 0.0 | 2.38 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.9827 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 1976886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976886 -338.84658 -338.84658 18.256839 -111.48251 71.027518 95.225508 -338.84658 0 1976900 -338.84664 -338.84664 -7.233888 -7.8616103 -5.970379 -7.8696745 -338.84664 0 1977000 -338.84666 -338.84666 0.61193258 1.7898254 -0.86152416 0.90749648 -338.84666 0 1977100 -338.84666 -338.84666 0.021548371 0.16548466 -0.24963738 0.14879784 -338.84666 0 1977200 -338.84666 -338.84666 -0.049102963 -0.084845842 -0.076600239 0.014137191 -338.84666 0 1977300 -338.84666 -338.84666 -0.062091989 -0.046936269 -0.090227311 -0.049112385 -338.84666 0 1977400 -338.84666 -338.84666 0.029958551 0.022821009 0.040626605 0.026428039 -338.84666 0 1977500 -338.84666 -338.84666 0.027166873 0.027254291 0.016736116 0.037510211 -338.84666 0 1977600 -338.84666 -338.84666 -3.069426e-05 0.010855517 -0.0099364696 -0.0010111302 -338.84666 0 1977700 -338.84666 -338.84666 0.0018638608 -0.0019461446 0.0044228921 0.0031148348 -338.84666 0 1977800 -338.84666 -338.84666 -7.6797447e-05 -0.00014257691 -0.00010851949 2.0704065e-05 -338.84666 0 1977900 -338.84666 -338.84666 -2.0864707e-05 3.4373602e-06 -3.0220091e-05 -3.5811391e-05 -338.84666 0 1978000 -338.84666 -338.84666 1.9560931e-06 3.6931969e-07 4.1454601e-06 1.3534995e-06 -338.84666 0 1978044 -338.84666 -338.84666 -2.0092814e-07 -2.1214664e-07 -2.2736113e-07 -1.6327664e-07 -338.84666 0 Loop time of 42.1071 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.846576336 -338.846656644 -338.846656644 Force two-norm initial, final = 0.196571 4.18038e-10 Force max component initial, final = 0.132401 2.70013e-10 Final line search alpha, max atom move = 1 2.70013e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.102 | 39.102 | 39.102 | 0.0 | 92.86 Neigh | 0.2863 | 0.2863 | 0.2863 | 0.0 | 0.68 Comm | 0.88405 | 0.88405 | 0.88405 | 0.0 | 2.10 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.00 Modify | 0.019278 | 0.019278 | 0.019278 | 0.0 | 0.05 Other | | 1.815 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76654 ave 76654 max 76654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76654 Ave neighs/atom = 660.81 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978044 -338.84447 -338.84447 2.9101132 -15.015212 9.6506215 14.09493 -338.84447 0 1978100 -338.84447 -338.84447 -0.77328527 -1.3178603 -1.361487 0.35949152 -338.84447 0 1978200 -338.84447 -338.84447 -0.23613123 -0.30613293 -0.19606268 -0.2061981 -338.84447 0 1978300 -338.84447 -338.84447 0.13850328 0.2717859 0.15890561 -0.01518168 -338.84447 0 1978400 -338.84447 -338.84447 -0.081614821 0.011134592 0.093970948 -0.34995 -338.84447 0 1978500 -338.84447 -338.84447 -0.020349562 -0.075360918 0.058559626 -0.044247395 -338.84447 0 1978576 -338.84447 -338.84447 0.00099794805 -0.027255593 0.014595924 0.015653512 -338.84447 0 Loop time of 19.2939 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.844468008 -338.844473683 -338.844473683 Force two-norm initial, final = 0.0286384 4.60338e-05 Force max component initial, final = 0.0178331 3.23711e-05 Final line search alpha, max atom move = 1 3.23711e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.989 | 17.989 | 17.989 | 0.0 | 93.24 Neigh | 0.027984 | 0.027984 | 0.027984 | 0.0 | 0.15 Comm | 0.24625 | 0.24625 | 0.24625 | 0.0 | 1.28 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.01 Other | | 1.029 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978576 -338.85575 -338.85575 -14.465552 80.407724 -53.82395 -69.98043 -338.85575 0 1978600 -338.85579 -338.85579 -4.0491136 -4.9881322 -6.7763016 -0.38290708 -338.85579 0 1978700 -338.85579 -338.85579 0.17122858 0.42137347 -0.55849034 0.65080262 -338.85579 0 1978800 -338.85579 -338.85579 0.066499874 0.17933029 0.024429235 -0.0042599079 -338.85579 0 1978900 -338.85579 -338.85579 0.078115303 0.14655453 0.10227623 -0.014484849 -338.85579 0 1979000 -338.85579 -338.85579 -0.001113902 0.021412016 -0.025117388 0.00036366625 -338.85579 0 1979100 -338.85579 -338.85579 0.00012816762 -0.0011560592 0.00015586391 0.0013846982 -338.85579 0 1979200 -338.85579 -338.85579 -8.0086911e-05 6.2452037e-05 0.00011750783 -0.0004202206 -338.85579 0 1979300 -338.85579 -338.85579 -5.3939643e-06 -9.1111534e-06 -6.4826746e-06 -5.8806484e-07 -338.85579 0 1979322 -338.85579 -338.85579 1.7775735e-06 3.6535542e-06 3.8147869e-07 1.2976877e-06 -338.85579 0 Loop time of 27.2487 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.855749034 -338.855794171 -338.855794171 Force two-norm initial, final = 0.144207 6.98112e-09 Force max component initial, final = 0.0954979 4.33884e-09 Final line search alpha, max atom move = 1 4.33884e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.341 | 25.341 | 25.341 | 0.0 | 93.00 Neigh | 0.18976 | 0.18976 | 0.18976 | 0.0 | 0.70 Comm | 0.52797 | 0.52797 | 0.52797 | 0.0 | 1.94 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.07 Other | | 1.171 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76662 ave 76662 max 76662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76662 Ave neighs/atom = 660.879 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 : 1979322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979322 -338.87944 -338.87944 -30.101768 170.46957 -113.91812 -146.85675 -338.87944 0 1979400 -338.87963 -338.87963 -0.31847063 -3.6687521e-05 -3.7678995 2.8125243 -338.87963 0 1979500 -338.87963 -338.87963 0.96667267 1.4597437 0.37007091 1.0702033 -338.87963 0 1979600 -338.87963 -338.87963 -0.39066866 0.061564729 -0.63217514 -0.60139558 -338.87963 0 1979700 -338.87963 -338.87963 -0.23491986 -0.30384372 -0.20406673 -0.19684914 -338.87963 0 1979800 -338.87963 -338.87963 -0.0001988841 0.020445764 0.047849323 -0.068891739 -338.87963 0 1979900 -338.87963 -338.87963 -0.088746479 -0.082119117 -0.11580222 -0.068318103 -338.87963 0 1980000 -338.87963 -338.87963 -0.0059714229 -0.068112512 -0.013385517 0.063583761 -338.87963 0 1980100 -338.87963 -338.87963 -0.00040796508 -0.00023180604 -0.0013529358 0.00036084657 -338.87963 0 1980154 -338.87963 -338.87963 9.4816352e-06 9.6416291e-05 -0.00011102911 4.3057723e-05 -338.87963 0 Loop time of 30.5492 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879443211 -338.879629596 -338.879629596 Force two-norm initial, final = 0.304056 1.8316e-07 Force max component initial, final = 0.202458 1.31871e-07 Final line search alpha, max atom move = 1 1.31871e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.272 | 28.272 | 28.272 | 0.0 | 92.55 Neigh | 0.37472 | 0.37472 | 0.37472 | 0.0 | 1.23 Comm | 0.4424 | 0.4424 | 0.4424 | 0.0 | 1.45 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 1.457 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 1980154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980154 -338.91333 -338.91333 -42.708008 252.01664 -173.43703 -206.70363 -338.91333 0 1980200 -338.91369 -338.91369 -3.8062168 -2.7910265 -11.158742 2.5311181 -338.91369 0 1980300 -338.91371 -338.91371 0.29262197 2.3457186 1.4750854 -2.9429381 -338.91371 0 1980400 -338.91371 -338.91371 -1.5626794 -0.28172241 -1.1674375 -3.2388783 -338.91371 0 1980500 -338.91371 -338.91371 -0.022650611 -0.11202138 0.076257423 -0.032187874 -338.91371 0 1980600 -338.91371 -338.91371 -0.041507025 -0.019324545 -0.090839376 -0.014357153 -338.91371 0 1980700 -338.91371 -338.91371 -0.053686728 -0.062875576 -0.050585991 -0.047598618 -338.91371 0 1980800 -338.91371 -338.91371 0.0020369624 0.001234467 0.0042421663 0.0006342538 -338.91371 0 1980900 -338.91371 -338.91371 -5.9885731e-05 0.00013019749 9.1987076e-05 -0.00040184176 -338.91371 0 1981000 -338.91371 -338.91371 6.6026511e-07 6.8438403e-07 6.1806269e-07 6.783486e-07 -338.91371 0 1981076 -338.91371 -338.91371 -5.0787762e-09 7.4925416e-09 -1.1012029e-08 -1.1716841e-08 -338.91371 0 Loop time of 34.4561 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 = -338.913330696 -338.913710097 -338.913710097 Force two-norm initial, final = 0.444667 2.23564e-11 Force max component initial, final = 0.299294 1.39158e-11 Final line search alpha, max atom move = 1 1.39158e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.386 | 31.386 | 31.386 | 0.0 | 91.09 Neigh | 0.89263 | 0.89263 | 0.89263 | 0.0 | 2.59 Comm | 0.55566 | 0.55566 | 0.55566 | 0.0 | 1.61 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.01 Other | | 1.619 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 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 : 1981076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981076 -338.95394 -338.95394 -52.238787 320.93503 -228.22208 -249.4293 -338.95394 0 1981100 -338.95443 -338.95443 10.694393 -31.253333 12.397034 50.939479 -338.95443 0 1981200 -338.95449 -338.95449 2.6262844 1.7371613 -3.4763425 9.6180343 -338.95449 0 1981300 -338.9545 -338.9545 1.5170066 2.0276629 3.5739298 -1.0505729 -338.9545 0 1981400 -338.9545 -338.9545 0.44602673 0.42734853 -1.0831992 1.9939309 -338.9545 0 1981500 -338.9545 -338.9545 0.087271929 0.037049967 0.56077288 -0.33600706 -338.9545 0 1981600 -338.9545 -338.9545 -0.021627914 -0.018772634 0.034545057 -0.080656166 -338.9545 0 1981700 -338.9545 -338.9545 -0.022259786 -0.028037771 -0.010352029 -0.028389558 -338.9545 0 1981712 -338.9545 -338.9545 0.0020400339 0.001893114 0.00095314136 0.0032738464 -338.9545 0 Loop time of 23.785 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 = -338.953937059 -338.954496975 -338.954496975 Force two-norm initial, final = 0.56053 6.44316e-06 Force max component initial, final = 0.381118 3.88811e-06 Final line search alpha, max atom move = 1 3.88811e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.806 | 21.806 | 21.806 | 0.0 | 91.68 Neigh | 0.42225 | 0.42225 | 0.42225 | 0.0 | 1.78 Comm | 0.53783 | 0.53783 | 0.53783 | 0.0 | 2.26 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 1.017 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981712 -338.99649 -338.99649 -52.989874 375.50653 -276.61513 -257.86103 -338.99649 0 1981800 -338.99713 -338.99713 -0.8810778 0.9885839 0.93279232 -4.5646096 -338.99713 0 1981900 -338.99713 -338.99713 -0.060694611 0.29715021 -1.2793656 0.80013153 -338.99713 0 1982000 -338.99713 -338.99713 -0.22236608 0.014840071 -0.37394778 -0.30799054 -338.99713 0 1982100 -338.99713 -338.99713 0.00057578375 0.077744548 -0.033406676 -0.042610521 -338.99713 0 1982200 -338.99713 -338.99713 0.0032235806 0.24887229 -0.16917601 -0.070025538 -338.99713 0 1982300 -338.99713 -338.99713 0.040981538 0.034033964 0.04026062 0.048650029 -338.99713 0 1982400 -338.99713 -338.99713 0.0062574253 0.0097196234 -0.0019770054 0.011029658 -338.99713 0 1982500 -338.99713 -338.99713 -7.7583688e-05 -0.00043960254 -0.0002518589 0.00045871038 -338.99713 0 1982600 -338.99713 -338.99713 -2.7096715e-06 0.00013414396 -6.6999393e-05 -7.5273579e-05 -338.99713 0 1982647 -338.99713 -338.99713 -1.298217e-06 -1.2318957e-06 -1.3688369e-06 -1.2939183e-06 -338.99713 0 Loop time of 34.9138 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.996490701 -338.997134125 -338.997134125 Force two-norm initial, final = 0.639451 2.70662e-09 Force max component initial, final = 0.44589 1.62571e-09 Final line search alpha, max atom move = 1 1.62571e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.075 | 32.075 | 32.075 | 0.0 | 91.87 Neigh | 0.62588 | 0.62588 | 0.62588 | 0.0 | 1.79 Comm | 0.77172 | 0.77172 | 0.77172 | 0.0 | 2.21 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.06 Modify | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 0.01 Other | | 1.418 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 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 : 1982647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982647 -339.03501 -339.03501 -45.985 407.09811 -315.08174 -229.97137 -339.03501 0 1982700 -339.03557 -339.03557 -1.1021274 8.2206371 0.045055568 -11.572075 -339.03557 0 1982800 -339.03559 -339.03559 1.9220612 2.6034371 2.1898441 0.97290241 -339.03559 0 1982900 -339.03559 -339.03559 -0.24917154 0.091227353 -0.15787246 -0.68086953 -339.03559 0 1983000 -339.03559 -339.03559 0.058937821 0.64637565 -1.1479432 0.67838103 -339.03559 0 1983100 -339.03559 -339.03559 -0.17270828 -0.11037405 -0.31303943 -0.094711373 -339.03559 0 1983200 -339.03559 -339.03559 0.038204134 -0.0026514606 0.0531337 0.064130162 -339.03559 0 1983300 -339.03559 -339.03559 -0.0019464906 0.0043401271 -0.0030228192 -0.0071567796 -339.03559 0 1983351 -339.03559 -339.03559 0.00049190618 -0.018360514 0.0096143189 0.010221914 -339.03559 0 Loop time of 26.1029 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.03501329 -339.035592552 -339.035592552 Force two-norm initial, final = 0.674568 2.78041e-05 Force max component initial, final = 0.483363 2.179e-05 Final line search alpha, max atom move = 1 2.179e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.016 | 24.016 | 24.016 | 0.0 | 92.01 Neigh | 0.48456 | 0.48456 | 0.48456 | 0.0 | 1.86 Comm | 0.44096 | 0.44096 | 0.44096 | 0.0 | 1.69 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.01 Other | | 1.159 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983351 -339.06264 -339.06264 -34.105104 410.16207 -346.10664 -166.37075 -339.06264 0 1983400 -339.06303 -339.06303 -1.1643422 -1.1112179 -0.81549323 -1.5663156 -339.06303 0 1983500 -339.06304 -339.06304 -0.36745601 -0.39078888 -0.27085195 -0.44072721 -339.06304 0 1983600 -339.06304 -339.06304 0.1517058 -0.061146436 0.19803832 0.31822553 -339.06304 0 1983700 -339.06304 -339.06304 -0.059544154 0.019070747 -0.071534343 -0.12616886 -339.06304 0 1983800 -339.06304 -339.06304 0.071980074 0.049017624 0.061834467 0.10508813 -339.06304 0 1983900 -339.06304 -339.06304 0.057837742 0.0047421448 0.061593536 0.10717754 -339.06304 0 1983979 -339.06304 -339.06304 -0.024801536 -0.039361319 -0.035857648 0.00081436017 -339.06304 0 Loop time of 23.3877 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 = -339.062640848 -339.063036811 -339.063036811 Force two-norm initial, final = 0.669783 9.37203e-05 Force max component initial, final = 0.486969 4.67108e-05 Final line search alpha, max atom move = 1 4.67108e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 92.32 Neigh | 0.42403 | 0.42403 | 0.42403 | 0.0 | 1.81 Comm | 0.3309 | 0.3309 | 0.3309 | 0.0 | 1.41 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 1.04 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76638 ave 76638 max 76638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76638 Ave neighs/atom = 660.672 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983979 -339.07228 -339.07228 -10.331482 387.061 -362.9124 -55.143051 -339.07228 0 1984000 -339.07248 -339.07248 -4.1904129 -8.1168595 0.42850455 -4.8828838 -339.07248 0 1984100 -339.07249 -339.07249 0.89195937 1.0167161 0.24932894 1.4098331 -339.07249 0 1984200 -339.07249 -339.07249 0.26002593 0.23549864 0.24369275 0.30088639 -339.07249 0 1984300 -339.07249 -339.07249 0.010190723 0.11273855 -0.086907578 0.0047411952 -339.07249 0 1984400 -339.07249 -339.07249 0.0047158484 -0.014473489 0.0017644973 0.026856537 -339.07249 0 1984500 -339.07249 -339.07249 -0.0022033257 -0.00084180819 0.0008590764 -0.0066272453 -339.07249 0 1984600 -339.07249 -339.07249 -0.0024413221 -0.0063472264 -0.00079029455 -0.00018644537 -339.07249 0 1984618 -339.07249 -339.07249 0.0036805917 0.0089286226 0.00024600388 0.0018671487 -339.07249 0 Loop time of 23.4517 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 = -339.072279655 -339.072485565 -339.072485565 Force two-norm initial, final = 0.633772 1.17881e-05 Force max component initial, final = 0.459521 1.05956e-05 Final line search alpha, max atom move = 1 1.05956e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.836 | 21.836 | 21.836 | 0.0 | 93.11 Neigh | 0.092815 | 0.092815 | 0.092815 | 0.0 | 0.40 Comm | 0.37696 | 0.37696 | 0.37696 | 0.0 | 1.61 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.09 Other | | 1.124 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76614 ave 76614 max 76614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76614 Ave neighs/atom = 660.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984618 -339.05763 -339.05763 17.059484 330.40855 -367.25459 88.024487 -339.05763 0 1984700 -339.05785 -339.05785 2.1350783 3.5224908 0.49409993 2.3886442 -339.05785 0 1984800 -339.05785 -339.05785 0.50527745 -0.0016195434 1.1869999 0.33045199 -339.05785 0 1984900 -339.05785 -339.05785 0.7693616 1.3986814 1.3046599 -0.39525646 -339.05785 0 1985000 -339.05785 -339.05785 -0.012619209 -0.25142889 0.11516835 0.098402913 -339.05785 0 1985100 -339.05785 -339.05785 -0.088763148 0.049193594 -0.17683746 -0.13864557 -339.05785 0 1985200 -339.05785 -339.05785 -0.027313388 -0.0039032873 0.016851914 -0.09488879 -339.05785 0 1985300 -339.05785 -339.05785 -0.012389807 -0.01737301 0.032473076 -0.052269488 -339.05785 0 1985400 -339.05785 -339.05785 -0.0022442201 -0.0010187511 -0.0020622211 -0.0036516882 -339.05785 0 1985500 -339.05785 -339.05785 0.0012516282 0.001570826 0.00042762494 0.0017564336 -339.05785 0 1985600 -339.05785 -339.05785 -0.00062442968 -0.00015358741 -0.00084870978 -0.00087099185 -339.05785 0 1985700 -339.05785 -339.05785 3.0453157e-05 3.0804452e-05 3.1365274e-05 2.9189746e-05 -339.05785 0 1985800 -339.05785 -339.05785 5.032678e-08 8.6477718e-09 1.1432017e-07 2.8012399e-08 -339.05785 0 1985900 -339.05785 -339.05785 6.124788e-09 4.3238898e-09 4.2624227e-09 9.7880516e-09 -339.05785 0 1985957 -339.05785 -339.05785 1.573109e-09 3.0894428e-09 1.3292552e-09 3.0062901e-10 -339.05785 0 Loop time of 49.2401 on 1 procs for 1339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.057625507 -339.057850289 -339.057850289 Force two-norm initial, final = 0.596823 5.46611e-12 Force max component initial, final = 0.435995 3.66657e-12 Final line search alpha, max atom move = 1 3.66657e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.919 | 45.919 | 45.919 | 0.0 | 93.26 Neigh | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.45 Comm | 0.91434 | 0.91434 | 0.91434 | 0.0 | 1.86 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Modify | 0.0034389 | 0.0034389 | 0.0034389 | 0.0 | 0.01 Other | | 2.18 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 1985957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985957 -339.01438 -339.01438 54.42988 252.66582 -355.28208 265.9059 -339.01438 0 1986000 -339.01502 -339.01502 -6.7555817 10.039365 -8.3324086 -21.973702 -339.01502 0 1986100 -339.01506 -339.01506 1.3868835 -0.82926119 3.8264712 1.1634404 -339.01506 0 1986200 -339.01506 -339.01506 0.10355636 1.2016542 1.5209837 -2.4119689 -339.01506 0 1986300 -339.01506 -339.01506 0.31597079 0.38942066 -0.65029127 1.208783 -339.01506 0 1986400 -339.01506 -339.01506 0.00090521091 0.032958047 0.12189828 -0.15214069 -339.01506 0 1986500 -339.01506 -339.01506 0.030103505 0.10354039 0.065619561 -0.07884944 -339.01506 0 1986600 -339.01506 -339.01506 0.066322101 0.11578608 0.12973719 -0.046556973 -339.01506 0 1986700 -339.01506 -339.01506 -0.027327733 -0.056171925 0.008307064 -0.034118338 -339.01506 0 1986800 -339.01506 -339.01506 0.0064477754 0.010116848 0.021644059 -0.012417581 -339.01506 0 1986900 -339.01506 -339.01506 -0.0096349556 -0.0055771942 -0.024245072 0.00091739956 -339.01506 0 1987000 -339.01506 -339.01506 0.0012239624 -0.0047232351 0.0041570276 0.0042380949 -339.01506 0 1987043 -339.01506 -339.01506 -0.0009548614 -0.0010017092 -0.00105571 -0.00080716495 -339.01506 0 Loop time of 40.6413 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.014379191 -339.015058619 -339.015058619 Force two-norm initial, final = 0.614001 2.06149e-06 Force max component initial, final = 0.421791 1.25387e-06 Final line search alpha, max atom move = 1 1.25387e-06 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.356 | 37.356 | 37.356 | 0.0 | 91.92 Neigh | 0.85453 | 0.85453 | 0.85453 | 0.0 | 2.10 Comm | 0.71463 | 0.71463 | 0.71463 | 0.0 | 1.76 Output | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.00 Modify | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.01 Other | | 1.713 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 Neighbor list builds = 71 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 : 1987043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987043 -338.94142 -338.94142 90.055359 149.24646 -331.21075 452.13037 -338.94142 0 1987100 -338.94303 -338.94303 -0.13339622 -3.1491402 -3.0838685 5.83282 -338.94303 0 1987200 -338.94307 -338.94307 -1.978083 1.9785294 -6.0193269 -1.8934513 -338.94307 0 1987300 -338.94307 -338.94307 1.0035896 2.3699095 1.0470484 -0.40618911 -338.94307 0 1987400 -338.94308 -338.94308 -0.013663786 -0.0071070456 0.0040844395 -0.037968753 -338.94308 0 1987500 -338.94308 -338.94308 0.042792664 -0.0033213307 0.037542495 0.094156828 -338.94308 0 1987600 -338.94308 -338.94308 0.037444467 0.021017524 -0.079396718 0.1707126 -338.94308 0 1987700 -338.94308 -338.94308 0.037919334 0.011393486 0.036122164 0.066242351 -338.94308 0 1987800 -338.94308 -338.94308 -0.015076651 -0.014946587 -0.034496542 0.0042131757 -338.94308 0 1987900 -338.94308 -338.94308 0.00057116723 2.8611767e-05 0.0013261304 0.00035875948 -338.94308 0 1988000 -338.94308 -338.94308 -4.5994229e-06 5.379376e-05 1.3111543e-05 -8.0703572e-05 -338.94308 0 1988064 -338.94308 -338.94308 -7.6425029e-05 -0.00010923033 -3.7573233e-05 -8.2471522e-05 -338.94308 0 Loop time of 38.1023 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.941417848 -338.943075045 -338.943075045 Force two-norm initial, final = 0.707732 1.69239e-07 Force max component initial, final = 0.536799 1.29686e-07 Final line search alpha, max atom move = 1 1.29686e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.748 | 34.748 | 34.748 | 0.0 | 91.20 Neigh | 0.74756 | 0.74756 | 0.74756 | 0.0 | 1.96 Comm | 0.80308 | 0.80308 | 0.80308 | 0.0 | 2.11 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.01 Other | | 1.8 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1988064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988064 -338.8411 -338.8411 126.69744 41.676692 -297.16261 635.57824 -338.8411 0 1988100 -338.84395 -338.84395 23.490975 71.983889 124.17529 -125.68625 -338.84395 0 1988200 -338.84415 -338.84415 -0.3461442 -1.7818131 -0.073322648 0.81670317 -338.84415 0 1988300 -338.84415 -338.84415 -0.64658816 -0.87829085 0.0084560905 -1.0699297 -338.84415 0 1988400 -338.84415 -338.84415 -1.5851344 -2.017938 -1.0595149 -1.6779502 -338.84415 0 1988500 -338.84415 -338.84415 -0.081853046 -0.20019863 -0.099755411 0.054394908 -338.84415 0 1988525 -338.84415 -338.84415 0.017758969 0.029844748 0.032294079 -0.0088619196 -338.84415 0 Loop time of 17.9212 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 = -338.841099564 -338.844149869 -338.844149869 Force two-norm initial, final = 0.864812 7.78947e-05 Force max component initial, final = 0.754691 3.83615e-05 Final line search alpha, max atom move = 1 3.83615e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 88.31 Neigh | 0.85041 | 0.85041 | 0.85041 | 0.0 | 4.75 Comm | 0.38351 | 0.38351 | 0.38351 | 0.0 | 2.14 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.8591 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988525 -338.71883 -338.71883 155.88204 -66.987853 -256.61629 791.25026 -338.71883 0 1988600 -338.72326 -338.72326 -0.045132362 4.1919976 8.220843 -12.548238 -338.72326 0 1988700 -338.72336 -338.72336 0.74336707 -2.6077454 7.5605056 -2.722659 -338.72336 0 1988800 -338.72336 -338.72336 0.18741364 0.35691407 -0.33683121 0.54215804 -338.72336 0 1988900 -338.72336 -338.72336 0.067650233 0.052218546 0.022072582 0.12865957 -338.72336 0 1989000 -338.72336 -338.72336 0.014147179 0.006700103 0.0098596927 0.025881742 -338.72336 0 1989040 -338.72336 -338.72336 -0.010061532 -0.0023239878 -0.0081121629 -0.019748444 -338.72336 0 Loop time of 19.8432 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.718834953 -338.723359919 -338.723359919 Force two-norm initial, final = 1.0298 3.40015e-05 Force max component initial, final = 0.939701 2.34476e-05 Final line search alpha, max atom move = 1 2.34476e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 88.99 Neigh | 0.98464 | 0.98464 | 0.98464 | 0.0 | 4.96 Comm | 0.39434 | 0.39434 | 0.39434 | 0.0 | 1.99 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.10 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.7843 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989040 -338.58182 -338.58182 176.61499 -161.82786 -216.4872 908.16004 -338.58182 0 1989100 -338.58736 -338.58736 16.611871 15.430822 19.799987 14.604804 -338.58736 0 1989200 -338.58753 -338.58753 7.1986294 2.7610632 12.741848 6.0929767 -338.58753 0 1989300 -338.58755 -338.58755 0.97539529 0.55721992 2.690819 -0.32185303 -338.58755 0 1989400 -338.58755 -338.58755 0.93297932 -1.2368906 -0.021003349 4.0568319 -338.58755 0 1989500 -338.58755 -338.58755 -0.098880661 0.13254045 -0.042212184 -0.38697025 -338.58755 0 1989600 -338.58755 -338.58755 0.14851496 0.210842 0.15099205 0.083710823 -338.58755 0 1989700 -338.58755 -338.58755 -0.017178854 -0.026596324 -0.018706421 -0.0062338167 -338.58755 0 1989800 -338.58755 -338.58755 0.019452353 0.020336476 0.016336713 0.02168387 -338.58755 0 1989900 -338.58755 -338.58755 -0.0008740908 -0.00021155808 -0.00022957356 -0.0021811408 -338.58755 0 1989902 -338.58755 -338.58755 0.00096665683 -0.00076494603 -0.00016922049 0.003834137 -338.58755 0 Loop time of 33.0659 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.58182196 -338.587549403 -338.587549403 Force two-norm initial, final = 1.16954 4.80825e-06 Force max component initial, final = 1.07878 4.55328e-06 Final line search alpha, max atom move = 1 4.55328e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.56 | 29.56 | 29.56 | 0.0 | 89.40 Neigh | 1.4662 | 1.4662 | 1.4662 | 0.0 | 4.43 Comm | 0.67337 | 0.67337 | 0.67337 | 0.0 | 2.04 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.01 Other | | 1.364 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76490 ave 76490 max 76490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76490 Ave neighs/atom = 659.397 Neighbor list builds = 129 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 : 1989902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989902 -338.43774 -338.43774 188.5789 -234.06041 -177.1788 976.9759 -338.43774 0 1990000 -338.44408 -338.44408 16.165893 31.193135 30.221093 -12.91655 -338.44408 0 1990100 -338.44414 -338.44414 2.6575508 7.0900226 1.3079107 -0.42528074 -338.44414 0 1990200 -338.44414 -338.44414 2.3146968 3.101965 2.0888181 1.7533072 -338.44414 0 1990300 -338.44414 -338.44414 0.50120094 -0.0095494724 0.35335312 1.1597992 -338.44414 0 1990400 -338.44414 -338.44414 0.04117168 0.037966088 0.11542402 -0.029875072 -338.44414 0 1990500 -338.44414 -338.44414 0.5236747 0.80978339 0.33216857 0.42907215 -338.44414 0 1990600 -338.44414 -338.44414 -0.12530056 -0.18916833 -0.092062069 -0.094671286 -338.44414 0 1990700 -338.44414 -338.44414 0.011438894 0.020544991 -0.0029936555 0.016765345 -338.44414 0 1990800 -338.44414 -338.44414 0.00085266166 -0.0028063305 -0.0065352262 0.011899542 -338.44414 0 1990900 -338.44414 -338.44414 -0.001645565 -0.0021910833 -0.00094714671 -0.0017984651 -338.44414 0 1991000 -338.44414 -338.44414 -3.1319641e-07 -1.9262542e-05 2.1492554e-05 -3.1696012e-06 -338.44414 0 1991035 -338.44414 -338.44414 -1.1102708e-07 -4.0146213e-07 -2.4781993e-07 3.1620084e-07 -338.44414 0 Loop time of 43.348 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.437743177 -338.444138845 -338.444138845 Force two-norm initial, final = 1.25847 6.81699e-10 Force max component initial, final = 1.16083 4.77262e-10 Final line search alpha, max atom move = 1 4.77262e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.497 | 38.497 | 38.497 | 0.0 | 88.81 Neigh | 1.897 | 1.897 | 1.897 | 0.0 | 4.38 Comm | 1.0703 | 1.0703 | 1.0703 | 0.0 | 2.47 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.00 Modify | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.05 Other | | 1.86 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991035 -338.29372 -338.29372 190.77205 -283.36201 -142.05597 997.73414 -338.29372 0 1991100 -338.29993 -338.29993 -6.6393939 1.5205208 -47.514583 26.07588 -338.29993 0 1991200 -338.30017 -338.30017 -4.0401819 -4.7258531 -7.306483 -0.088209567 -338.30017 0 1991300 -338.30018 -338.30018 0.23364757 0.50873298 -0.22310183 0.41531156 -338.30018 0 1991400 -338.30018 -338.30018 -0.46911508 -0.33615485 -0.25546928 -0.81572113 -338.30018 0 1991500 -338.30018 -338.30018 -0.14581314 -0.12526218 -0.11953741 -0.19263983 -338.30018 0 1991600 -338.30018 -338.30018 -0.17573331 -0.1887936 -0.17167401 -0.16673232 -338.30018 0 1991700 -338.30018 -338.30018 -0.12160657 -0.12599071 -0.12543571 -0.11339329 -338.30018 0 1991800 -338.30018 -338.30018 -0.25039943 -0.20061598 -0.31331596 -0.23726636 -338.30018 0 1991900 -338.30018 -338.30018 0.1111867 0.094231128 0.10922246 0.1301065 -338.30018 0 1992000 -338.30018 -338.30018 0.0019708958 0.002702548 0.0014584725 0.0017516669 -338.30018 0 1992100 -338.30018 -338.30018 -2.0871211e-06 0.0002112409 0.00020457884 -0.0004220811 -338.30018 0 1992188 -338.30018 -338.30018 1.7476504e-08 5.3663853e-08 -1.1754625e-08 1.0520283e-08 -338.30018 0 Loop time of 43.5748 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.29371808 -338.30017596 -338.30017596 Force two-norm initial, final = 1.29038 6.94158e-11 Force max component initial, final = 1.18584 6.38167e-11 Final line search alpha, max atom move = 1 6.38167e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 91.19 Neigh | 1.17 | 1.17 | 1.17 | 0.0 | 2.69 Comm | 0.81784 | 0.81784 | 0.81784 | 0.0 | 1.88 Output | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.00 Modify | 0.0030408 | 0.0030408 | 0.0030408 | 0.0 | 0.01 Other | | 1.849 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 659.948 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 : 1992188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992188 -338.15579 -338.15579 184.12779 -308.78841 -112.76778 973.93955 -338.15579 0 1992200 -338.16057 -338.16057 -135.77439 -196.69974 -158.87398 -51.749448 -338.16057 0 1992300 -338.16175 -338.16175 -11.400678 15.197368 -68.801127 19.401724 -338.16175 0 1992400 -338.16177 -338.16177 3.6573246 5.1707441 -0.36545075 6.1666806 -338.16177 0 1992500 -338.16177 -338.16177 1.3515273 0.77219743 0.48516655 2.7972179 -338.16177 0 1992600 -338.16177 -338.16177 0.064992465 0.0177825 0.057345073 0.11984982 -338.16177 0 1992686 -338.16177 -338.16177 0.0018231303 0.0067428453 0.0036267085 -0.0049001628 -338.16177 0 Loop time of 19.2035 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.155794155 -338.161773975 -338.161773975 Force two-norm initial, final = 1.26594 1.45557e-05 Force max component initial, final = 1.15791 8.02096e-06 Final line search alpha, max atom move = 1 8.02096e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 89.10 Neigh | 0.79382 | 0.79382 | 0.79382 | 0.0 | 4.13 Comm | 0.33819 | 0.33819 | 0.33819 | 0.0 | 1.76 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.9591 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 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 : 1992686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992686 -338.02875 -338.02875 171.38255 -310.48977 -85.996069 910.63349 -338.02875 0 1992700 -338.03308 -338.03308 171.17698 113.73747 257.95497 141.8385 -338.03308 0 1992800 -338.03375 -338.03375 20.770818 39.118012 2.0939898 21.100452 -338.03375 0 1992900 -338.03385 -338.03385 -0.98973357 -0.37467855 -0.077015933 -2.5175062 -338.03385 0 1993000 -338.03385 -338.03385 -0.16376823 -0.083728246 -0.87446827 0.46689183 -338.03385 0 1993100 -338.03385 -338.03385 -0.28330062 -0.31076034 -0.21124349 -0.32789802 -338.03385 0 1993200 -338.03385 -338.03385 -0.012872032 -0.032700091 -0.01608273 0.010166725 -338.03385 0 1993228 -338.03385 -338.03385 -0.039629437 -0.038383771 -0.050184706 -0.030319835 -338.03385 0 Loop time of 21.3644 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.028745603 -338.033852465 -338.033852465 Force two-norm initial, final = 1.18884 9.48581e-05 Force max component initial, final = 1.08297 5.96958e-05 Final line search alpha, max atom move = 1 5.96958e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.752 | 18.752 | 18.752 | 0.0 | 87.77 Neigh | 1.4029 | 1.4029 | 1.4029 | 0.0 | 6.57 Comm | 0.36127 | 0.36127 | 0.36127 | 0.0 | 1.69 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.18 Other | | 0.8094 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993228 -337.91617 -337.91617 153.34793 -293.06951 -65.041515 818.15481 -337.91617 0 1993300 -337.9201 -337.9201 -14.553976 16.708145 -3.4306699 -56.939402 -337.9201 0 1993400 -337.9202 -337.9202 -0.65193696 -1.8670982 0.96501706 -1.0537298 -337.9202 0 1993500 -337.92021 -337.92021 -0.64815306 -0.29965525 -3.2128088 1.5680049 -337.92021 0 1993600 -337.92021 -337.92021 -0.27282874 0.26618817 -0.31430915 -0.77036524 -337.92021 0 1993700 -337.92021 -337.92021 -0.10673669 -0.086291484 0.087539223 -0.32145782 -337.92021 0 1993800 -337.92021 -337.92021 0.0041236484 -0.054230026 0.062214943 0.0043860277 -337.92021 0 1993900 -337.92021 -337.92021 0.00097827796 0.031229934 -0.031210209 0.0029151092 -337.92021 0 1993967 -337.92021 -337.92021 -0.00036271904 -0.0011282031 -0.0011197082 0.0011597542 -337.92021 0 Loop time of 28.209 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.916170607 -337.920207219 -337.920207219 Force two-norm initial, final = 1.07188 4.19453e-06 Force max component initial, final = 0.973271 1.37944e-06 Final line search alpha, max atom move = 1 1.37944e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.357 | 25.357 | 25.357 | 0.0 | 89.89 Neigh | 0.96867 | 0.96867 | 0.96867 | 0.0 | 3.43 Comm | 0.53402 | 0.53402 | 0.53402 | 0.0 | 1.89 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.01 Other | | 1.347 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 1993967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993967 -337.82073 -337.82073 130.21505 -260.2555 -47.597513 698.49816 -337.82073 0 1994000 -337.82345 -337.82345 -13.471833 -41.10572 8.5022353 -7.8120131 -337.82345 0 1994100 -337.82364 -337.82364 -1.4994696 -1.5787999 -3.3529492 0.43334018 -337.82364 0 1994200 -337.82364 -337.82364 -1.1861568 -0.35162679 -1.7160625 -1.4907812 -337.82364 0 1994300 -337.82364 -337.82364 -0.1388979 -0.2929651 -0.16583206 0.042103478 -337.82364 0 1994400 -337.82364 -337.82364 -0.059724966 0.016303904 -0.032309545 -0.16316926 -337.82364 0 1994500 -337.82364 -337.82364 0.0080005798 -0.056062398 -0.01311961 0.093183748 -337.82364 0 1994600 -337.82364 -337.82364 0.0012911449 0.041312625 0.0077886278 -0.045227818 -337.82364 0 1994700 -337.82364 -337.82364 -0.10314279 -0.10852546 -0.10183757 -0.099065322 -337.82364 0 1994800 -337.82364 -337.82364 0.006862207 0.0016988462 -0.0054569388 0.024344714 -337.82364 0 1994900 -337.82364 -337.82364 -0.01989136 -0.022777772 -0.018347928 -0.018548381 -337.82364 0 1994907 -337.82364 -337.82364 -0.0050289622 -0.0059374095 -0.0043917405 -0.0047577365 -337.82364 0 Loop time of 35.1676 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.820731155 -337.823643023 -337.823643023 Force two-norm initial, final = 0.918346 1.2516e-05 Force max component initial, final = 0.831148 7.06783e-06 Final line search alpha, max atom move = 1 7.06783e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.447 | 32.447 | 32.447 | 0.0 | 92.26 Neigh | 0.60023 | 0.60023 | 0.60023 | 0.0 | 1.71 Comm | 0.47826 | 0.47826 | 0.47826 | 0.0 | 1.36 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.01 Other | | 1.639 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 1994907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994907 -337.74429 -337.74429 104.69761 -214.69662 -34.032644 562.8221 -337.74429 0 1995000 -337.74616 -337.74616 -18.139484 -12.107294 -24.960653 -17.350504 -337.74616 0 1995100 -337.74616 -337.74616 0.68207888 2.2696926 0.35128891 -0.57474488 -337.74616 0 1995200 -337.74616 -337.74616 -0.59990808 -0.41419909 -1.2240165 -0.16150863 -337.74616 0 1995300 -337.74616 -337.74616 0.099138204 0.012102767 -0.16630523 0.45161707 -337.74616 0 1995400 -337.74616 -337.74616 -0.0038365352 -0.056700747 0.020983447 0.024207694 -337.74616 0 1995500 -337.74616 -337.74616 0.0076814526 0.020039541 0.022502819 -0.019498003 -337.74616 0 1995600 -337.74616 -337.74616 -0.00094019422 0.0018375502 -0.006611288 0.0019531551 -337.74616 0 1995700 -337.74616 -337.74616 0.00040484212 -0.00038645874 -0.00062475025 0.0022257353 -337.74616 0 1995800 -337.74616 -337.74616 0.0012927724 -0.00024186399 -6.7252122e-05 0.0041874334 -337.74616 0 1995900 -337.74616 -337.74616 0.0014465692 -0.00010902826 -8.938995e-06 0.0044576747 -337.74616 0 1996000 -337.74616 -337.74616 1.5267296e-07 2.1563104e-05 -0.00023924356 0.00021813848 -337.74616 0 1996090 -337.74616 -337.74616 -1.0153682e-07 -7.8211094e-08 -7.9920411e-08 -1.4647894e-07 -337.74616 0 Loop time of 44.0118 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.744288202 -337.746163808 -337.746163808 Force two-norm initial, final = 0.741585 2.80158e-10 Force max component initial, final = 0.66986 1.74321e-10 Final line search alpha, max atom move = 1 1.74321e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.566 | 40.566 | 40.566 | 0.0 | 92.17 Neigh | 0.67762 | 0.67762 | 0.67762 | 0.0 | 1.54 Comm | 0.77815 | 0.77815 | 0.77815 | 0.0 | 1.77 Output | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.00 Modify | 0.0030651 | 0.0030651 | 0.0030651 | 0.0 | 0.01 Other | | 1.987 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76374 ave 76374 max 76374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76374 Ave neighs/atom = 658.397 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 : 1996090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996090 -337.68813 -337.68813 77.363214 -160.65847 -22.326862 415.07498 -337.68813 0 1996100 -337.68894 -337.68894 1.3091283 15.633798 -5.185308 -6.5211053 -337.68894 0 1996200 -337.68915 -337.68915 -2.2729143 -1.4895796 -3.9882929 -1.3408703 -337.68915 0 1996300 -337.68915 -337.68915 -0.33553444 -0.55650048 -0.12404181 -0.32606103 -337.68915 0 1996400 -337.68915 -337.68915 -0.018455082 0.3684275 -0.18304446 -0.24074829 -337.68915 0 1996500 -337.68915 -337.68915 -0.15824439 -0.43483666 -0.16220681 0.1223103 -337.68915 0 1996600 -337.68915 -337.68915 -0.019389824 -0.069610131 0.075567043 -0.064126383 -337.68915 0 1996700 -337.68915 -337.68915 0.0015131042 0.0093419056 -0.0075270804 0.0027244875 -337.68915 0 1996800 -337.68915 -337.68915 -0.00076869978 0.00023363574 0.00044721622 -0.0029869513 -337.68915 0 1996900 -337.68915 -337.68915 0.00083752053 0.0012346758 0.00070635365 0.00057153217 -337.68915 0 1996979 -337.68915 -337.68915 -0.00010244136 -6.2175802e-05 -3.8319728e-05 -0.00020682855 -337.68915 0 Loop time of 33.2543 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.688131864 -337.689150989 -337.689150989 Force two-norm initial, final = 0.547678 5.30035e-07 Force max component initial, final = 0.494107 2.46195e-07 Final line search alpha, max atom move = 1 2.46195e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.421 | 30.421 | 30.421 | 0.0 | 91.48 Neigh | 0.73476 | 0.73476 | 0.73476 | 0.0 | 2.21 Comm | 0.64525 | 0.64525 | 0.64525 | 0.0 | 1.94 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.022777 | 0.022777 | 0.022777 | 0.0 | 0.07 Other | | 1.43 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 1996979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996979 -337.65311 -337.65311 47.274123 -104.10896 -12.680778 258.61211 -337.65311 0 1997000 -337.65347 -337.65347 19.965393 46.764111 -2.0748481 15.206916 -337.65347 0 1997100 -337.65351 -337.65351 -4.0695632 -1.6575462 -5.687552 -4.8635916 -337.65351 0 1997200 -337.65351 -337.65351 0.26191184 -0.11470042 0.68545491 0.21498102 -337.65351 0 1997300 -337.65351 -337.65351 0.4590938 -0.33631106 1.3616123 0.3519801 -337.65351 0 1997400 -337.65351 -337.65351 -0.025641007 -0.042280673 -0.10667768 0.072035335 -337.65351 0 1997500 -337.65351 -337.65351 -0.0068104442 -0.0043223388 -0.0030691633 -0.01303983 -337.65351 0 1997600 -337.65351 -337.65351 -0.0014524017 -0.0011956663 -0.0034408877 0.00027934889 -337.65351 0 1997700 -337.65351 -337.65351 2.1479929e-05 3.6202829e-05 3.6234441e-05 -7.997483e-06 -337.65351 0 1997800 -337.65351 -337.65351 -1.544184e-07 2.3343797e-07 -4.9756218e-07 -1.9913098e-07 -337.65351 0 1997900 -337.65351 -337.65351 2.0533481e-08 8.5740812e-08 -2.9719323e-08 5.5789538e-09 -337.65351 0 1997923 -337.65351 -337.65351 -8.4779761e-08 -1.8681267e-08 -1.3450202e-07 -1.0115599e-07 -337.65351 0 Loop time of 35.3122 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.65310797 -337.653511382 -337.653511382 Force two-norm initial, final = 0.343053 2.0512e-10 Force max component initial, final = 0.307897 1.60144e-10 Final line search alpha, max atom move = 1 1.60144e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.181 | 32.181 | 32.181 | 0.0 | 91.13 Neigh | 0.87303 | 0.87303 | 0.87303 | 0.0 | 2.47 Comm | 0.59743 | 0.59743 | 0.59743 | 0.0 | 1.69 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.658 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76326 ave 76326 max 76326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76326 Ave neighs/atom = 657.983 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997923 -337.6397 -337.6397 19.242792 -39.520898 -2.9239505 100.17322 -337.6397 0 1998000 -337.63977 -337.63977 0.80711219 2.5582687 0.20528863 -0.34222075 -337.63977 0 1998100 -337.63977 -337.63977 -0.53807968 -0.2827096 -0.0057210454 -1.3258084 -337.63977 0 1998200 -337.63977 -337.63977 -0.41667339 0.41920184 -1.4995185 -0.16970352 -337.63977 0 1998300 -337.63977 -337.63977 0.023801967 -0.20157126 -0.038839484 0.31181665 -337.63977 0 1998400 -337.63977 -337.63977 0.015969673 0.090130146 -0.092015194 0.049794068 -337.63977 0 1998500 -337.63977 -337.63977 0.04595001 0.021447753 0.14148622 -0.025083947 -337.63977 0 1998600 -337.63977 -337.63977 -0.0079225618 -0.031790584 0.06931438 -0.061291482 -337.63977 0 1998644 -337.63977 -337.63977 0.0087343892 0.014322429 0.021247268 -0.009366529 -337.63977 0 Loop time of 26.3751 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.63970017 -337.639770584 -337.639770584 Force two-norm initial, final = 0.133072 3.97343e-05 Force max component initial, final = 0.119274 2.52993e-05 Final line search alpha, max atom move = 1 2.52993e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.607 | 24.607 | 24.607 | 0.0 | 93.30 Neigh | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.60 Comm | 0.42269 | 0.42269 | 0.42269 | 0.0 | 1.60 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.01 Other | | 1.185 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998644 -337.6481 -337.6481 -11.53104 21.16674 5.0012746 -60.761133 -337.6481 0 1998700 -337.64813 -337.64813 3.0041196 3.6834897 1.4237394 3.9051297 -337.64813 0 1998800 -337.64813 -337.64813 -1.063009 -0.093050799 -0.41457086 -2.6814054 -337.64813 0 1998900 -337.64813 -337.64813 -1.1849137 -1.3685342 -1.8794152 -0.30679185 -337.64813 0 1999000 -337.64813 -337.64813 -0.003654927 0.45338515 -0.10995839 -0.35439154 -337.64813 0 1999100 -337.64813 -337.64813 0.01350955 -0.02020979 0.045639739 0.0150987 -337.64813 0 1999200 -337.64813 -337.64813 0.0086406097 -0.019479344 0.034723848 0.010677325 -337.64813 0 1999300 -337.64813 -337.64813 0.0060741311 -0.005260815 0.010961777 0.012521432 -337.64813 0 1999400 -337.64813 -337.64813 1.4071152e-05 -7.0469375e-06 -5.1434184e-06 5.4403812e-05 -337.64813 0 1999500 -337.64813 -337.64813 1.1701142e-08 8.1364922e-08 -1.4875872e-07 1.0249723e-07 -337.64813 0 1999600 -337.64813 -337.64813 9.1027531e-09 -3.7900441e-09 4.4562026e-08 -1.3463722e-08 -337.64813 0 1999700 -337.64813 -337.64813 -6.9761243e-10 -2.1488649e-09 7.3894284e-09 -7.3334008e-09 -337.64813 0 1999714 -337.64813 -337.64813 -3.3525442e-09 -3.3858779e-10 -1.5797892e-09 -8.1392555e-09 -337.64813 0 Loop time of 39.2712 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.6480961 -337.648129364 -337.648129364 Force two-norm initial, final = 0.0805794 1.00622e-11 Force max component initial, final = 0.0723496 9.69167e-12 Final line search alpha, max atom move = 1 9.69167e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.41 | 36.41 | 36.41 | 0.0 | 92.71 Neigh | 0.21375 | 0.21375 | 0.21375 | 0.0 | 0.54 Comm | 0.56841 | 0.56841 | 0.56841 | 0.0 | 1.45 Output | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.00 Modify | 0.023133 | 0.023133 | 0.023133 | 0.0 | 0.06 Other | | 2.056 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999714 -337.67817 -337.67817 -39.888833 84.732653 11.818352 -216.2175 -337.67817 0 1999800 -337.67846 -337.67846 0.46527865 -0.40834832 -3.576116 5.3803003 -337.67846 0 1999900 -337.67846 -337.67846 0.12754436 -0.072774755 1.0438225 -0.58841471 -337.67846 0 2000000 -337.67847 -337.67847 -0.23848302 0.0091773823 -0.054975785 -0.66965067 -337.67847 0 2000100 -337.67847 -337.67847 0.10922149 0.22729046 -0.040409075 0.14078308 -337.67847 0 2000200 -337.67847 -337.67847 -0.27195245 -0.30469504 -0.050283462 -0.46087884 -337.67847 0 2000300 -337.67847 -337.67847 0.0037507807 0.0030391127 0.014041828 -0.0058285989 -337.67847 0 2000400 -337.67847 -337.67847 -0.001052323 0.0033687057 -0.0042514046 -0.0022742703 -337.67847 0 2000500 -337.67847 -337.67847 -9.4948429e-08 -9.6069156e-07 -1.7242876e-06 2.4001339e-06 -337.67847 0 2000600 -337.67847 -337.67847 4.5758649e-09 6.4493786e-09 7.4877111e-09 -2.0949508e-10 -337.67847 0 2000700 -337.67847 -337.67847 1.4559872e-08 4.6881971e-09 2.659264e-08 1.2398779e-08 -337.67847 0 2000787 -337.67847 -337.67847 4.4997641e-09 1.4738569e-08 -6.6887457e-10 -5.7040254e-10 -337.67847 0 Loop time of 39.5369 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.678174398 -337.678465221 -337.678465221 Force two-norm initial, final = 0.28597 1.94804e-11 Force max component initial, final = 0.257449 1.75469e-11 Final line search alpha, max atom move = 1 1.75469e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.735 | 36.735 | 36.735 | 0.0 | 92.91 Neigh | 0.31357 | 0.31357 | 0.31357 | 0.0 | 0.79 Comm | 0.66448 | 0.66448 | 0.66448 | 0.0 | 1.68 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.06 Other | | 1.8 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76350 ave 76350 max 76350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76350 Ave neighs/atom = 658.19 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 : 2000787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000787 -337.72952 -337.72952 -67.983842 142.96103 19.889556 -366.80211 -337.72952 0 2000800 -337.73016 -337.73016 -24.091213 22.38203 -52.524017 -42.131651 -337.73016 0 2000900 -337.73034 -337.73034 6.2403126 7.3265214 5.3198893 6.0745269 -337.73034 0 2001000 -337.73035 -337.73035 -0.23587162 -2.4780582 -0.84372913 2.6141725 -337.73035 0 2001100 -337.73035 -337.73035 1.0042949 0.44612662 1.1630148 1.4037434 -337.73035 0 2001200 -337.73035 -337.73035 0.10304635 0.082393976 0.13776181 0.088983275 -337.73035 0 2001300 -337.73035 -337.73035 0.21097227 0.088490424 0.25852758 0.2858988 -337.73035 0 2001400 -337.73035 -337.73035 -0.051054247 -0.11693741 -0.05788046 0.021655133 -337.73035 0 2001500 -337.73035 -337.73035 0.060809946 0.01467796 0.070787288 0.096964589 -337.73035 0 2001600 -337.73035 -337.73035 -0.0040340551 -0.0042866699 -0.00033799811 -0.0074774972 -337.73035 0 2001700 -337.73035 -337.73035 -6.5731916e-07 0.00026828652 0.00064663917 -0.00091689765 -337.73035 0 2001800 -337.73035 -337.73035 0.00021490906 9.669503e-05 0.00023982105 0.0003082111 -337.73035 0 2001900 -337.73035 -337.73035 2.6159656e-05 2.6945722e-05 2.3225969e-05 2.8307278e-05 -337.73035 0 2002000 -337.73035 -337.73035 -9.5899974e-08 3.1204697e-08 -1.1169792e-07 -2.072067e-07 -337.73035 0 2002100 -337.73035 -337.73035 1.3124757e-09 6.8831603e-11 2.3531139e-09 1.5154817e-09 -337.73035 0 2002114 -337.73035 -337.73035 -4.1035156e-09 -8.0600758e-09 -1.5747179e-09 -2.6757532e-09 -337.73035 0 Loop time of 49.8701 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.729521194 -337.730346991 -337.730346991 Force two-norm initial, final = 0.484392 1.05342e-11 Force max component initial, final = 0.436717 9.59426e-12 Final line search alpha, max atom move = 1 9.59426e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.983 | 44.983 | 44.983 | 0.0 | 90.20 Neigh | 1.5 | 1.5 | 1.5 | 0.0 | 3.01 Comm | 0.86854 | 0.86854 | 0.86854 | 0.0 | 1.74 Output | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.00 Modify | 0.023861 | 0.023861 | 0.023861 | 0.0 | 0.05 Other | | 2.494 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76362 ave 76362 max 76362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76362 Ave neighs/atom = 658.293 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002114 -337.80137 -337.80137 -93.373084 195.25399 31.206114 -506.57935 -337.80137 0 2002200 -337.80293 -337.80293 2.1506167 0.23534697 11.246975 -5.0304721 -337.80293 0 2002300 -337.80296 -337.80296 -0.11758516 -0.19835979 -0.20858965 0.054193948 -337.80296 0 2002400 -337.80296 -337.80296 0.81545777 0.64850991 -0.36709402 2.1649574 -337.80296 0 2002500 -337.80296 -337.80296 -0.0068216712 -0.0082956833 0.0045231853 -0.016692516 -337.80296 0 2002600 -337.80296 -337.80296 -0.13913313 -0.26818281 -0.19156046 0.042343873 -337.80296 0 2002700 -337.80296 -337.80296 0.057780212 -0.042907835 0.12100633 0.095242144 -337.80296 0 2002800 -337.80296 -337.80296 -0.0001741382 -0.0037321993 0.0073920647 -0.00418228 -337.80296 0 2002824 -337.80296 -337.80296 2.4447669e-05 -0.00010084359 -0.00071588715 0.00089007375 -337.80296 0 Loop time of 26.6001 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.801368555 -337.802964252 -337.802964252 Force two-norm initial, final = 0.668303 5.10972e-06 Force max component initial, final = 0.603059 1.05968e-06 Final line search alpha, max atom move = 1 1.05968e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.314 | 24.314 | 24.314 | 0.0 | 91.41 Neigh | 0.72945 | 0.72945 | 0.72945 | 0.0 | 2.74 Comm | 0.40416 | 0.40416 | 0.40416 | 0.0 | 1.52 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.01 Other | | 1.15 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76434 ave 76434 max 76434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76434 Ave neighs/atom = 658.914 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 : 2002824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002824 -337.89253 -337.89253 -116.99485 239.17166 43.592616 -633.74883 -337.89253 0 2002900 -337.89502 -337.89502 -48.507659 -37.461628 -55.114897 -52.946451 -337.89502 0 2003000 -337.89508 -337.89508 2.1006212 4.2803185 1.2905141 0.73103095 -337.89508 0 2003100 -337.89508 -337.89508 1.1788115 1.6488598 1.3380107 0.54956412 -337.89508 0 2003200 -337.89508 -337.89508 0.17008129 0.28168524 0.13829005 0.090268592 -337.89508 0 2003300 -337.89508 -337.89508 0.029154654 -0.090823657 0.010621269 0.16766635 -337.89508 0 2003400 -337.89508 -337.89508 0.017097765 0.014999603 0.021806411 0.014487283 -337.89508 0 2003500 -337.89508 -337.89508 -0.00065895651 -0.00066373906 -0.001140348 -0.00017278246 -337.89508 0 2003600 -337.89508 -337.89508 -1.4104954e-08 3.1749185e-08 -8.9978777e-08 1.591473e-08 -337.89508 0 2003700 -337.89508 -337.89508 -4.3344379e-09 -7.0821423e-09 -2.6214102e-09 -3.2997613e-09 -337.89508 0 2003799 -337.89508 -337.89508 -1.5737944e-09 -3.8523885e-09 9.0522002e-10 -1.7742148e-09 -337.89508 0 Loop time of 36.2938 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.8925331 -337.895076678 -337.895076678 Force two-norm initial, final = 0.834362 5.8835e-12 Force max component initial, final = 0.754315 4.58351e-12 Final line search alpha, max atom move = 1 4.58351e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.06 | 33.06 | 33.06 | 0.0 | 91.09 Neigh | 0.99626 | 0.99626 | 0.99626 | 0.0 | 2.74 Comm | 0.58589 | 0.58589 | 0.58589 | 0.0 | 1.61 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.018761 | 0.018761 | 0.018761 | 0.0 | 0.05 Other | | 1.632 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003799 -338.00126 -338.00126 -138.93572 270.76314 57.883381 -745.45367 -338.00126 0 2003800 -338.00155 -338.00155 88.256642 115.5604 55.500452 93.709072 -338.00155 0 2003900 -338.00477 -338.00477 6.7019601 8.4210488 14.00012 -2.3152886 -338.00477 0 2004000 -338.00485 -338.00485 1.7450265 2.8359819 5.1527524 -2.7536548 -338.00485 0 2004100 -338.00485 -338.00485 1.2866418 0.86565952 2.1236264 0.87063954 -338.00485 0 2004200 -338.00485 -338.00485 -0.033558738 -0.056299639 -0.13254258 0.088166007 -338.00485 0 2004300 -338.00485 -338.00485 -0.020788962 -0.0079966655 -0.075737555 0.021367335 -338.00485 0 2004400 -338.00485 -338.00485 -0.010405787 -0.038591824 -0.043174037 0.050548501 -338.00485 0 2004478 -338.00485 -338.00485 -0.0035243143 -0.024786107 0.0022571652 0.011955999 -338.00485 0 Loop time of 25.8561 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.001257697 -338.004851289 -338.004851289 Force two-norm initial, final = 0.977772 4.55054e-05 Force max component initial, final = 0.887077 2.94816e-05 Final line search alpha, max atom move = 1 2.94816e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.185 | 23.185 | 23.185 | 0.0 | 89.67 Neigh | 1.0898 | 1.0898 | 1.0898 | 0.0 | 4.21 Comm | 0.5892 | 0.5892 | 0.5892 | 0.0 | 2.28 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.07 Other | | 0.9739 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 2004478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004478 -338.1251 -338.1251 -156.1642 288.95113 76.771385 -834.2151 -338.1251 0 2004500 -338.1289 -338.1289 -38.270344 24.178366 -69.008537 -69.980862 -338.1289 0 2004600 -338.12963 -338.12963 22.731999 41.276198 15.254347 11.665453 -338.12963 0 2004700 -338.12971 -338.12971 0.41027497 0.58677004 0.28467696 0.35937791 -338.12971 0 2004800 -338.12971 -338.12971 0.11584793 0.038920764 0.18876499 0.11985805 -338.12971 0 2004900 -338.12971 -338.12971 -0.0070298771 -0.012579571 -0.015598537 0.0070884765 -338.12971 0 2004910 -338.12971 -338.12971 0.014368228 0.016162188 0.024674139 0.0022683558 -338.12971 0 Loop time of 17.0314 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.125096059 -338.129710423 -338.129710423 Force two-norm initial, final = 1.09012 4.64296e-05 Force max component initial, final = 0.992447 2.93478e-05 Final line search alpha, max atom move = 1 2.93478e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 86.99 Neigh | 1.2634 | 1.2634 | 1.2634 | 0.0 | 7.42 Comm | 0.41386 | 0.41386 | 0.41386 | 0.0 | 2.43 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.01 Other | | 0.5371 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 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 : 2004910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004910 -338.26062 -338.26062 -170.24061 289.58612 98.132493 -898.44045 -338.26062 0 2005000 -338.26596 -338.26596 -32.405664 -74.133441 26.464886 -49.548437 -338.26596 0 2005100 -338.26611 -338.26611 0.73663917 0.8421473 3.3713732 -2.0036029 -338.26611 0 2005200 -338.26611 -338.26611 0.43822656 1.3228465 0.4177603 -0.42592713 -338.26611 0 2005300 -338.26611 -338.26611 0.28403915 0.22815249 0.1653063 0.45865866 -338.26611 0 2005400 -338.26611 -338.26611 0.090633047 -0.012518057 0.057443262 0.22697394 -338.26611 0 2005500 -338.26611 -338.26611 -0.022683566 -0.033785886 -0.011132907 -0.023131905 -338.26611 0 2005600 -338.26611 -338.26611 0.001830231 0.00071992152 0.0027736442 0.0019971273 -338.26611 0 2005700 -338.26611 -338.26611 -7.5790755e-10 2.7473519e-08 8.5871226e-09 -3.8334365e-08 -338.26611 0 2005751 -338.26611 -338.26611 -7.2455764e-09 -1.4313123e-08 1.1494117e-08 -1.8917724e-08 -338.26611 0 Loop time of 31.8447 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.260622458 -338.266110972 -338.266110972 Force two-norm initial, final = 1.16802 3.47442e-11 Force max component initial, final = 1.06855 2.25042e-11 Final line search alpha, max atom move = 1 2.25042e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.53 | 28.53 | 28.53 | 0.0 | 89.59 Neigh | 1.2583 | 1.2583 | 1.2583 | 0.0 | 3.95 Comm | 0.76017 | 0.76017 | 0.76017 | 0.0 | 2.39 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.01 Other | | 1.294 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76538 ave 76538 max 76538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76538 Ave neighs/atom = 659.81 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005751 -338.40339 -338.40339 -177.12882 269.54311 124.61322 -925.54278 -338.40339 0 2005800 -338.40918 -338.40918 19.840039 13.515654 21.32694 24.677522 -338.40918 0 2005900 -338.40941 -338.40941 3.0640239 4.186053 1.1531111 3.8529076 -338.40941 0 2006000 -338.40941 -338.40941 0.30937106 1.0182812 0.17445166 -0.26461967 -338.40941 0 2006100 -338.40941 -338.40941 0.079513641 -0.51940273 0.28353573 0.47440792 -338.40941 0 2006200 -338.40941 -338.40941 0.038302043 0.14797347 0.022020761 -0.055088104 -338.40941 0 2006300 -338.40941 -338.40941 0.038512992 -0.03973584 -0.00077475192 0.15604957 -338.40941 0 2006342 -338.40941 -338.40941 0.016783573 -3.3243963e-06 0.059827445 -0.0094734013 -338.40941 0 Loop time of 22.4847 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.403393831 -338.409414639 -338.409414639 Force two-norm initial, final = 1.19736 8.0228e-05 Force max component initial, final = 1.10046 7.11141e-05 Final line search alpha, max atom move = 1 7.11141e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 89.22 Neigh | 1.165 | 1.165 | 1.165 | 0.0 | 5.18 Comm | 0.37417 | 0.37417 | 0.37417 | 0.0 | 1.66 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.8836 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 2006342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006342 -338.54767 -338.54767 -178.55494 228.18782 155.39936 -919.25199 -338.54767 0 2006400 -338.55345 -338.55345 32.141812 69.882251 -17.262588 43.805772 -338.55345 0 2006500 -338.55377 -338.55377 -0.026545705 0.42061281 0.10006959 -0.60031952 -338.55377 0 2006600 -338.55378 -338.55378 -0.043446136 0.1419888 0.036729599 -0.30905681 -338.55378 0 2006700 -338.55378 -338.55378 -0.33311331 -0.27683083 -0.61769683 -0.10481227 -338.55378 0 2006800 -338.55378 -338.55378 -0.079672893 -0.081237446 -0.056584448 -0.10119679 -338.55378 0 2006900 -338.55378 -338.55378 -0.024011311 -0.010124673 -0.022284611 -0.039624649 -338.55378 0 2007000 -338.55378 -338.55378 0.01224294 0.0044918457 0.0089054162 0.023331558 -338.55378 0 2007100 -338.55378 -338.55378 0.0055859303 0.00017550746 0.0056020515 0.010980232 -338.55378 0 2007200 -338.55378 -338.55378 0.00016338105 -0.00032248185 0.00060542435 0.00020720065 -338.55378 0 2007300 -338.55378 -338.55378 0.00035930672 0.00029225431 0.0004088808 0.00037678505 -338.55378 0 2007400 -338.55378 -338.55378 -9.3806881e-05 -9.6719812e-05 -9.127332e-05 -9.3427509e-05 -338.55378 0 2007482 -338.55378 -338.55378 7.4353527e-09 2.4204998e-08 1.7193319e-08 -1.9092259e-08 -338.55378 0 Loop time of 42.717 on 1 procs for 1140 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.547673828 -338.553777834 -338.553777834 Force two-norm initial, final = 1.18312 7.40936e-11 Force max component initial, final = 1.09264 2.87552e-11 Final line search alpha, max atom move = 1 2.87552e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.791 | 38.791 | 38.791 | 0.0 | 90.81 Neigh | 1.1557 | 1.1557 | 1.1557 | 0.0 | 2.71 Comm | 0.94735 | 0.94735 | 0.94735 | 0.0 | 2.22 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.00 Modify | 0.023339 | 0.023339 | 0.023339 | 0.0 | 0.05 Other | | 1.799 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007482 -338.68668 -338.68668 -167.17468 170.9249 192.7577 -865.20664 -338.68668 0 2007500 -338.69123 -338.69123 49.721246 30.096971 -143.42391 262.49067 -338.69123 0 2007600 -338.69218 -338.69218 20.865031 32.64369 21.264176 8.6872256 -338.69218 0 2007700 -338.69229 -338.69229 0.60122852 5.9360029 1.8505997 -5.982917 -338.69229 0 2007800 -338.69229 -338.69229 -2.493505 -3.8994059 -2.4323994 -1.1487097 -338.69229 0 2007900 -338.69229 -338.69229 -1.1326399 -0.018372278 -1.9494002 -1.4301472 -338.69229 0 2008000 -338.69229 -338.69229 -0.019242136 0.70321146 0.25111054 -1.0120484 -338.69229 0 2008100 -338.69229 -338.69229 -0.50349268 -0.31730084 -0.54224461 -0.65093259 -338.69229 0 2008200 -338.69229 -338.69229 -0.039839938 0.20820063 -0.2255632 -0.10215725 -338.69229 0 2008300 -338.69229 -338.69229 0.13875094 0.053387556 0.10831229 0.25455299 -338.69229 0 2008400 -338.69229 -338.69229 -0.042196228 -0.0023315287 -0.063578116 -0.060679038 -338.69229 0 2008500 -338.69229 -338.69229 0.054658121 -0.0076492769 0.087293623 0.084330018 -338.69229 0 2008511 -338.69229 -338.69229 -0.062108785 -0.043422867 -0.074537538 -0.068365949 -338.69229 0 Loop time of 40.7229 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.686681508 -338.692293179 -338.692293179 Force two-norm initial, final = 1.11367 0.000146786 Force max component initial, final = 1.0281 8.85414e-05 Final line search alpha, max atom move = 1 8.85414e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.966 | 34.966 | 34.966 | 0.0 | 85.86 Neigh | 3.233 | 3.233 | 3.233 | 0.0 | 7.94 Comm | 0.84868 | 0.84868 | 0.84868 | 0.0 | 2.08 Output | 0.016903 | 0.016903 | 0.016903 | 0.0 | 0.04 Modify | 0.0027552 | 0.0027552 | 0.0027552 | 0.0 | 0.01 Other | | 1.655 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76438 ave 76438 max 76438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76438 Ave neighs/atom = 658.948 Neighbor list builds = 281 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008511 -338.81294 -338.81294 -151.13293 87.350041 232.23921 -772.98805 -338.81294 0 2008600 -338.81742 -338.81742 26.139263 44.800917 -4.9176089 38.534481 -338.81742 0 2008700 -338.81754 -338.81754 -3.6704792 -3.8322359 -3.3418088 -3.8373929 -338.81754 0 2008800 -338.81754 -338.81754 1.4975331 0.48217327 -1.2230802 5.2335062 -338.81754 0 2008900 -338.81755 -338.81755 -0.73225647 -0.3187946 0.056166589 -1.9341414 -338.81755 0 2009000 -338.81755 -338.81755 0.3691007 0.37132828 0.13913331 0.5968405 -338.81755 0 2009100 -338.81755 -338.81755 -0.16547244 -0.25565612 -0.15608784 -0.084673363 -338.81755 0 2009200 -338.81755 -338.81755 -0.0033638462 0.078943891 -0.026025914 -0.063009516 -338.81755 0 2009300 -338.81755 -338.81755 0.019086313 0.029274011 0.016593821 0.011391106 -338.81755 0 2009400 -338.81755 -338.81755 2.6891219e-06 -7.8524201e-06 -1.6850774e-05 3.277056e-05 -338.81755 0 2009500 -338.81755 -338.81755 3.4844394e-08 -2.3388914e-07 3.9684028e-07 -5.841796e-08 -338.81755 0 2009600 -338.81755 -338.81755 -4.7544344e-09 2.9990153e-08 -8.9254476e-10 -4.3360912e-08 -338.81755 0 2009700 -338.81755 -338.81755 4.7433413e-09 3.3890825e-09 4.8911901e-09 5.9497512e-09 -338.81755 0 2009703 -338.81755 -338.81755 4.6512792e-09 -2.5696241e-10 6.7706162e-09 7.4401837e-09 -338.81755 0 Loop time of 44.4026 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.812939303 -338.817547832 -338.817547832 Force two-norm initial, final = 1.00153 1.37475e-11 Force max component initial, final = 0.918275 8.8409e-12 Final line search alpha, max atom move = 1 8.8409e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.428 | 40.428 | 40.428 | 0.0 | 91.05 Neigh | 1.0645 | 1.0645 | 1.0645 | 0.0 | 2.40 Comm | 0.82946 | 0.82946 | 0.82946 | 0.0 | 1.87 Output | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.00 Modify | 0.0030572 | 0.0030572 | 0.0030572 | 0.0 | 0.01 Other | | 2.077 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76450 ave 76450 max 76450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76450 Ave neighs/atom = 659.052 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 : 2009703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009703 -338.91918 -338.91918 -125.52923 -8.1999528 272.53098 -640.91872 -338.91918 0 2009800 -338.92234 -338.92234 3.2883634 19.470411 5.7856495 -15.390971 -338.92234 0 2009900 -338.92244 -338.92244 5.2822124 -1.8794918 5.8928438 11.833285 -338.92244 0 2010000 -338.92245 -338.92245 -3.0564767 -1.1813435 -5.1247457 -2.8633408 -338.92245 0 2010100 -338.92245 -338.92245 0.031151752 0.94905408 -0.83654134 -0.019057486 -338.92245 0 2010200 -338.92245 -338.92245 0.0061698181 -0.0042220822 -0.58110515 0.60383669 -338.92245 0 2010300 -338.92245 -338.92245 -0.095008635 -0.036566999 -0.10896206 -0.13949684 -338.92245 0 2010400 -338.92245 -338.92245 0.27048538 0.38104175 0.29814239 0.13227201 -338.92245 0 2010500 -338.92245 -338.92245 0.004252259 0.0026183126 -0.0016216591 0.011760123 -338.92245 0 2010600 -338.92245 -338.92245 8.185376e-05 -0.00013345064 0.001318229 -0.00093921711 -338.92245 0 2010700 -338.92245 -338.92245 1.4302089e-07 -8.5409185e-06 1.6296727e-06 7.3403085e-06 -338.92245 0 2010800 -338.92245 -338.92245 -2.6043933e-08 8.0032167e-11 1.6736376e-08 -9.4948207e-08 -338.92245 0 2010900 -338.92245 -338.92245 -1.1308003e-09 -2.369938e-09 -3.8674741e-09 2.8450111e-09 -338.92245 0 2010902 -338.92245 -338.92245 4.2736385e-10 -1.5699181e-10 4.2469591e-09 -2.8078758e-09 -338.92245 0 Loop time of 45.9677 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.919183515 -338.922449173 -338.922449173 Force two-norm initial, final = 0.857633 6.65368e-12 Force max component initial, final = 0.761207 5.04208e-12 Final line search alpha, max atom move = 1 5.04208e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.577 | 40.577 | 40.577 | 0.0 | 88.27 Neigh | 2.4345 | 2.4345 | 2.4345 | 0.0 | 5.30 Comm | 0.9262 | 0.9262 | 0.9262 | 0.0 | 2.01 Output | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.00 Modify | 0.0031796 | 0.0031796 | 0.0031796 | 0.0 | 0.01 Other | | 2.026 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76502 ave 76502 max 76502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76502 Ave neighs/atom = 659.5 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010902 -338.99948 -338.99948 -96.289991 -117.24914 309.06168 -480.68251 -338.99948 0 2011000 -339.00137 -339.00137 2.0970802 3.1420277 2.1555439 0.99366887 -339.00137 0 2011100 -339.00139 -339.00139 -0.69701526 -0.62935437 -0.28150233 -1.1801891 -339.00139 0 2011200 -339.00139 -339.00139 -0.63440184 -0.9379797 -0.16331709 -0.80190873 -339.00139 0 2011300 -339.00139 -339.00139 -0.11453082 -0.32218348 0.99434325 -1.0157522 -339.00139 0 2011400 -339.00139 -339.00139 0.0098546487 0.040036331 -0.014763382 0.0042909973 -339.00139 0 2011500 -339.00139 -339.00139 0.0045211198 0.0082236897 0.015056218 -0.0097165481 -339.00139 0 2011600 -339.00139 -339.00139 0.0028520194 -0.0026093077 0.0058102437 0.0053551221 -339.00139 0 2011700 -339.00139 -339.00139 4.8396105e-08 6.1946913e-08 3.2990114e-08 5.0251288e-08 -339.00139 0 2011784 -339.00139 -339.00139 -3.8153831e-09 4.5316166e-09 2.8924129e-10 -1.6267007e-08 -339.00139 0 Loop time of 32.789 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.999477516 -339.001387988 -339.001387988 Force two-norm initial, final = 0.713558 2.45175e-11 Force max component initial, final = 0.570792 1.932e-11 Final line search alpha, max atom move = 1 1.932e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.29 | 30.29 | 30.29 | 0.0 | 92.38 Neigh | 0.61579 | 0.61579 | 0.61579 | 0.0 | 1.88 Comm | 0.61568 | 0.61568 | 0.61568 | 0.0 | 1.88 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0023232 | 0.0023232 | 0.0023232 | 0.0 | 0.01 Other | | 1.264 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 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 : 2011784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011784 -339.05049 -339.05049 -60.709759 -222.18719 339.24197 -299.18405 -339.05049 0 2011800 -339.05122 -339.05122 -0.69526168 3.5299724 -9.2042811 3.5885237 -339.05122 0 2011900 -339.05134 -339.05134 -0.71601878 -2.3215143 0.58653775 -0.41307974 -339.05134 0 2012000 -339.05134 -339.05134 -0.56225349 -0.93534591 0.27542983 -1.0268444 -339.05134 0 2012100 -339.05134 -339.05134 -0.28472548 -0.35840937 -0.37308936 -0.12267771 -339.05134 0 2012200 -339.05134 -339.05134 -0.26307176 -0.33238997 -0.36213531 -0.094690005 -339.05134 0 2012300 -339.05134 -339.05134 0.18137911 0.19980195 0.2811586 0.063176773 -339.05134 0 2012400 -339.05134 -339.05134 0.046118794 0.030851024 0.042489867 0.065015491 -339.05134 0 2012500 -339.05134 -339.05134 -0.01999908 -0.027583441 -0.027473897 -0.004939902 -339.05134 0 2012600 -339.05134 -339.05134 2.5410313e-05 0.00024386856 -5.744993e-05 -0.00011018769 -339.05134 0 2012700 -339.05134 -339.05134 1.8949407e-10 -1.1991831e-08 -2.2774303e-09 1.4837744e-08 -339.05134 0 2012800 -339.05134 -339.05134 5.5608755e-09 4.8751825e-09 1.0125196e-08 1.6822479e-09 -339.05134 0 2012819 -339.05134 -339.05134 2.2217673e-09 -3.4632718e-10 3.3714066e-09 3.6402225e-09 -339.05134 0 Loop time of 38.0743 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.050486741 -339.051343093 -339.051343093 Force two-norm initial, final = 0.608268 8.37407e-12 Force max component initial, final = 0.402782 4.32262e-12 Final line search alpha, max atom move = 1 4.32262e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.054 | 35.054 | 35.054 | 0.0 | 92.07 Neigh | 0.54119 | 0.54119 | 0.54119 | 0.0 | 1.42 Comm | 0.60604 | 0.60604 | 0.60604 | 0.0 | 1.59 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.0027235 | 0.0027235 | 0.0027235 | 0.0 | 0.01 Other | | 1.87 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012819 -339.07228 -339.07228 -24.351467 -308.67549 361.32152 -125.70043 -339.07228 0 2012900 -339.07255 -339.07255 4.9006294 0.24429111 -0.9978046 15.455402 -339.07255 0 2013000 -339.07256 -339.07256 -0.70391406 0.86116204 -2.1250425 -0.84786169 -339.07256 0 2013100 -339.07256 -339.07256 -0.19129617 -1.34462 0.96019312 -0.18946163 -339.07256 0 2013200 -339.07256 -339.07256 0.5853184 0.16013846 1.1367124 0.45910432 -339.07256 0 2013300 -339.07256 -339.07256 0.085257545 0.11832748 0.15312391 -0.015678757 -339.07256 0 2013400 -339.07256 -339.07256 -0.0063289825 0.017300662 -0.01494541 -0.0213422 -339.07256 0 2013500 -339.07256 -339.07256 0.003122763 0.02155495 0.0051413796 -0.01732804 -339.07256 0 2013600 -339.07256 -339.07256 -9.0171288e-06 -8.9135274e-06 -5.6376158e-06 -1.2500243e-05 -339.07256 0 2013692 -339.07256 -339.07256 1.6441871e-08 -1.4572991e-08 1.1906071e-07 -5.5162107e-08 -339.07256 0 Loop time of 31.73 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.072275301 -339.072558077 -339.072558077 Force two-norm initial, final = 0.58563 1.57948e-10 Force max component initial, final = 0.428967 1.41295e-10 Final line search alpha, max atom move = 1 1.41295e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.555 | 29.555 | 29.555 | 0.0 | 93.15 Neigh | 0.22561 | 0.22561 | 0.22561 | 0.0 | 0.71 Comm | 0.59932 | 0.59932 | 0.59932 | 0.0 | 1.89 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.06 Other | | 1.331 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76622 ave 76622 max 76622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76622 Ave neighs/atom = 660.534 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013692 -339.06826 -339.06826 5.5575701 -375.8436 365.95653 26.559785 -339.06826 0 2013700 -339.06845 -339.06845 2.0349269 14.433261 4.5766235 -12.905104 -339.06845 0 2013800 -339.06846 -339.06846 -0.62796575 -0.36371543 -0.25582738 -1.2643544 -339.06846 0 2013900 -339.06846 -339.06846 -0.5316788 -0.28345694 -0.34407897 -0.96750047 -339.06846 0 2014000 -339.06846 -339.06846 -0.48015166 -0.18490482 -0.18972054 -1.0658296 -339.06846 0 2014070 -339.06846 -339.06846 0.0042567776 0.0069201034 0.0055299302 0.00032029919 -339.06846 0 Loop time of 13.7881 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.068263124 -339.068455942 -339.068455942 Force two-norm initial, final = 0.623802 5.02285e-05 Force max component initial, final = 0.446193 1.05301e-05 Final line search alpha, max atom move = 1 1.05301e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 92.34 Neigh | 0.096314 | 0.096314 | 0.096314 | 0.0 | 0.70 Comm | 0.26729 | 0.26729 | 0.26729 | 0.0 | 1.94 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.01 Other | | 0.6919 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76762 ave 76762 max 76762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76762 Ave neighs/atom = 661.741 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 : 2014070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014070 -339.04439 -339.04439 30.534026 -412.57747 355.98974 148.1898 -339.04439 0 2014100 -339.04472 -339.04472 -0.16721157 -5.1793237 7.2609314 -2.5832423 -339.04472 0 2014200 -339.04474 -339.04474 -0.40264753 -0.31647544 0.054135776 -0.94560294 -339.04474 0 2014300 -339.04474 -339.04474 0.73842514 0.55616858 0.87191038 0.78719645 -339.04474 0 2014400 -339.04474 -339.04474 0.37830678 0.15218929 0.23215143 0.75057963 -339.04474 0 2014500 -339.04474 -339.04474 -0.020439397 -0.03131496 -0.011196937 -0.018806294 -339.04474 0 2014600 -339.04474 -339.04474 0.0003441902 0.0024779951 -0.0039276267 0.0024822022 -339.04474 0 2014700 -339.04474 -339.04474 -7.2488258e-05 -0.00010709528 -8.0616505e-06 -0.00010230784 -339.04474 0 2014748 -339.04474 -339.04474 2.1639289e-05 -3.3457809e-05 6.4211557e-05 3.416412e-05 -339.04474 0 Loop time of 24.9302 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.044390878 -339.04474114 -339.04474114 Force two-norm initial, final = 0.672589 9.63153e-08 Force max component initial, final = 0.489813 7.62082e-08 Final line search alpha, max atom move = 1 7.62082e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.861 | 22.861 | 22.861 | 0.0 | 91.70 Neigh | 0.53459 | 0.53459 | 0.53459 | 0.0 | 2.14 Comm | 0.51223 | 0.51223 | 0.51223 | 0.0 | 2.05 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 1.02 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76726 ave 76726 max 76726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76726 Ave neighs/atom = 661.431 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 : 2014748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014748 -339.0077 -339.0077 44.051621 -420.53028 328.94316 223.74198 -339.0077 0 2014800 -339.00824 -339.00824 -4.0602604 -3.0570862 -6.1480597 -2.9756354 -339.00824 0 2014900 -339.00826 -339.00826 -1.7600466 -4.1995151 -0.56308354 -0.517541 -339.00826 0 2015000 -339.00826 -339.00826 0.38822471 0.20153854 1.0872194 -0.12408381 -339.00826 0 2015100 -339.00826 -339.00826 -0.052606941 -0.087354067 0.047629804 -0.11809656 -339.00826 0 2015200 -339.00826 -339.00826 0.063621489 0.040625276 0.041735153 0.10850404 -339.00826 0 2015300 -339.00826 -339.00826 0.0021004043 0.016137635 0.0069073171 -0.016743739 -339.00826 0 2015400 -339.00826 -339.00826 0.00091479455 0.000400241 -0.00016669984 0.0025108425 -339.00826 0 2015500 -339.00826 -339.00826 -4.12713e-07 2.3255847e-05 1.7310179e-05 -4.1804164e-05 -339.00826 0 2015600 -339.00826 -339.00826 -9.8729241e-09 -7.7155226e-09 -1.3701572e-09 -2.0533093e-08 -339.00826 0 2015691 -339.00826 -339.00826 9.9415905e-10 4.0033386e-09 -8.7410808e-10 -1.467534e-10 -339.00826 0 Loop time of 34.7038 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.007702483 -339.008259569 -339.008259569 Force two-norm initial, final = 0.692051 5.13253e-12 Force max component initial, final = 0.499275 4.75518e-12 Final line search alpha, max atom move = 1 4.75518e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.751 | 31.751 | 31.751 | 0.0 | 91.49 Neigh | 0.67962 | 0.67962 | 0.67962 | 0.0 | 1.96 Comm | 0.58016 | 0.58016 | 0.58016 | 0.0 | 1.67 Output | 0.020893 | 0.020893 | 0.020893 | 0.0 | 0.06 Modify | 0.0025084 | 0.0025084 | 0.0025084 | 0.0 | 0.01 Other | | 1.67 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 2015691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015691 -339.02563 -339.02563 -21.904796 3.9399171 37.778291 -107.4326 -339.02563 0 2015700 -339.0257 -339.0257 -46.145961 -49.413012 -50.081238 -38.943633 -339.0257 0 2015800 -339.02573 -339.02573 -0.018815264 -0.24783817 0.52146319 -0.33007082 -339.02573 0 2015900 -339.02573 -339.02573 -0.24614518 -0.69651368 -0.066332917 0.024411048 -339.02573 0 2016000 -339.02573 -339.02573 0.16956194 0.38726068 -0.042285201 0.16371033 -339.02573 0 2016100 -339.02573 -339.02573 0.017842611 0.060911596 0.049657203 -0.057040967 -339.02573 0 2016200 -339.02573 -339.02573 0.016801506 0.016572924 0.0072048003 0.026626793 -339.02573 0 2016300 -339.02573 -339.02573 -0.0089758771 -0.009324326 -0.0092812089 -0.0083220963 -339.02573 0 2016397 -339.02573 -339.02573 0.010718145 0.010475783 0.010853567 0.010825086 -339.02573 0 Loop time of 25.7961 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.025634141 -339.025728605 -339.025728605 Force two-norm initial, final = 0.14064 2.27655e-05 Force max component initial, final = 0.127557 1.28857e-05 Final line search alpha, max atom move = 1 1.28857e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.771 | 23.771 | 23.771 | 0.0 | 92.15 Neigh | 0.28849 | 0.28849 | 0.28849 | 0.0 | 1.12 Comm | 0.51285 | 0.51285 | 0.51285 | 0.0 | 1.99 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.09 Other | | 1.201 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 2016397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016397 -338.98432 -338.98432 51.073595 -398.83213 300.78372 251.2692 -338.98432 0 2016400 -338.98452 -338.98452 -48.685409 -61.927936 -144.30634 60.178043 -338.98452 0 2016500 -338.98494 -338.98494 -6.9759381 -8.4903813 -2.2267997 -10.210633 -338.98494 0 2016600 -338.98494 -338.98494 -0.098641014 0.23450513 -0.25583304 -0.27459514 -338.98494 0 2016700 -338.98494 -338.98494 -0.048918437 -0.11436597 0.023396812 -0.055786156 -338.98494 0 2016760 -338.98494 -338.98494 0.011434305 0.019628026 0.00084036396 0.013834524 -338.98494 0 Loop time of 13.6845 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.984318869 -338.9849432 -338.9849432 Force two-norm initial, final = 0.669996 4.16802e-05 Force max component initial, final = 0.473528 2.33147e-05 Final line search alpha, max atom move = 1 2.33147e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 90.66 Neigh | 0.50958 | 0.50958 | 0.50958 | 0.0 | 3.72 Comm | 0.24609 | 0.24609 | 0.24609 | 0.0 | 1.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.01 Other | | 0.5206 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016760 -338.94363 -338.94363 52.34533 -347.72666 251.01656 253.74609 -338.94363 0 2016800 -338.94419 -338.94419 2.8697258 0.55320647 3.0385393 5.0174315 -338.94419 0 2016900 -338.94421 -338.94421 -0.44417654 -0.58375955 -0.61226037 -0.1365097 -338.94421 0 2017000 -338.94421 -338.94421 0.13007591 0.023832485 -0.48947256 0.85586781 -338.94421 0 2017100 -338.94421 -338.94421 -0.14818149 -0.39630466 -0.34315953 0.2949197 -338.94421 0 2017200 -338.94421 -338.94421 -0.031243351 -0.12536636 -0.045868131 0.077504438 -338.94421 0 2017300 -338.94421 -338.94421 0.026694217 0.058232281 0.02987464 -0.0080242693 -338.94421 0 2017400 -338.94421 -338.94421 -0.0017677969 -0.0026206676 -0.0019247256 -0.00075799769 -338.94421 0 2017408 -338.94421 -338.94421 -0.00097778776 0.0098058437 0.0022608353 -0.015000042 -338.94421 0 Loop time of 23.8858 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.943633899 -338.944214785 -338.944214785 Force two-norm initial, final = 0.598477 2.14927e-05 Force max component initial, final = 0.412884 1.78092e-05 Final line search alpha, max atom move = 1 1.78092e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.138 | 22.138 | 22.138 | 0.0 | 92.68 Neigh | 0.31625 | 0.31625 | 0.31625 | 0.0 | 1.32 Comm | 0.47558 | 0.47558 | 0.47558 | 0.0 | 1.99 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.09 Other | | 0.9337 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017408 -338.90832 -338.90832 44.209022 -281.22606 194.54145 219.31167 -338.90832 0 2017500 -338.90874 -338.90874 -6.7895018 -14.777295 -8.8727991 3.2815887 -338.90874 0 2017600 -338.90874 -338.90874 -0.42819344 -0.4586455 0.190144 -1.0160788 -338.90874 0 2017700 -338.90874 -338.90874 0.34152944 0.87397527 -0.16690322 0.31751628 -338.90874 0 2017800 -338.90874 -338.90874 -0.16225664 0.11516306 -0.44307959 -0.1588534 -338.90874 0 2017900 -338.90874 -338.90874 0.0055214689 -0.0067461437 0.084196212 -0.060885661 -338.90874 0 2018000 -338.90874 -338.90874 -0.019535046 -0.045527831 -0.0095459372 -0.0035313687 -338.90874 0 2018100 -338.90874 -338.90874 0.0073351206 0.021644863 0.011418472 -0.011057973 -338.90874 0 2018200 -338.90874 -338.90874 -2.3298441e-07 4.7123323e-05 -6.8932085e-05 2.1109809e-05 -338.90874 0 2018300 -338.90874 -338.90874 -1.1651471e-08 -7.7587102e-09 -2.6659642e-08 -5.3606006e-10 -338.90874 0 2018400 -338.90874 -338.90874 -6.5787595e-10 -3.8332294e-09 -7.1392651e-09 8.9988666e-09 -338.90874 0 2018446 -338.90874 -338.90874 6.4387809e-10 -1.4242125e-08 3.6208638e-09 1.2552895e-08 -338.90874 0 Loop time of 37.8982 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.908318268 -338.908741542 -338.908741542 Force two-norm initial, final = 0.488694 2.32025e-11 Force max component initial, final = 0.333946 1.69172e-11 Final line search alpha, max atom move = 1 1.69172e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.078 | 35.078 | 35.078 | 0.0 | 92.56 Neigh | 0.35322 | 0.35322 | 0.35322 | 0.0 | 0.93 Comm | 0.718 | 0.718 | 0.718 | 0.0 | 1.89 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.06 Other | | 1.725 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76646 ave 76646 max 76646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76646 Ave neighs/atom = 660.741 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 : 2018446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018446 -338.88218 -338.88218 33.596192 -197.34061 134.03669 164.0925 -338.88218 0 2018500 -338.88241 -338.88241 3.3346027 1.4068811 2.0225651 6.5743619 -338.88241 0 2018600 -338.88242 -338.88242 -0.030551654 0.67218642 0.092266665 -0.85610804 -338.88242 0 2018700 -338.88242 -338.88242 -1.744176 -0.57562869 -3.2532387 -1.4036607 -338.88242 0 2018800 -338.88242 -338.88242 -0.034666682 -0.034147202 -0.048840972 -0.02101187 -338.88242 0 2018900 -338.88242 -338.88242 -0.010380747 0.024133873 0.0024332026 -0.057709316 -338.88242 0 2019000 -338.88242 -338.88242 -0.0065997053 0.0057262637 0.035845559 -0.061370938 -338.88242 0 2019006 -338.88242 -338.88242 0.019138398 0.0337028 0.020761409 0.0029509866 -338.88242 0 Loop time of 20.6034 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.88218495 -338.882415785 -338.882415785 Force two-norm initial, final = 0.348713 5.55227e-05 Force max component initial, final = 0.234349 4.0032e-05 Final line search alpha, max atom move = 1 4.0032e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 92.06 Neigh | 0.32264 | 0.32264 | 0.32264 | 0.0 | 1.57 Comm | 0.33851 | 0.33851 | 0.33851 | 0.0 | 1.64 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.11 Other | | 0.9523 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 2019006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019006 -338.86778 -338.86778 18.988133 -104.66795 70.96502 90.667329 -338.86778 0 2019100 -338.86785 -338.86785 -1.3072248 -0.039295745 -3.0990997 -0.78327901 -338.86785 0 2019200 -338.86785 -338.86785 -0.52629171 0.31392291 -0.36158697 -1.5312111 -338.86785 0 2019300 -338.86785 -338.86785 0.075826068 0.22624331 0.8768182 -0.87558331 -338.86785 0 2019400 -338.86785 -338.86785 -0.047026311 -0.12861919 -0.026085086 0.013625339 -338.86785 0 2019500 -338.86785 -338.86785 0.023473614 0.012636222 0.025284088 0.032500532 -338.86785 0 2019600 -338.86785 -338.86785 0.016611026 0.020223763 0.038806355 -0.0091970397 -338.86785 0 2019700 -338.86785 -338.86785 -0.00012288248 -0.00016402787 -0.00032186769 0.00011724814 -338.86785 0 2019790 -338.86785 -338.86785 5.0626943e-08 1.1767958e-07 -4.0043791e-07 4.3463916e-07 -338.86785 0 Loop time of 28.5996 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.867780811 -338.867852857 -338.867852857 Force two-norm initial, final = 0.187657 7.18109e-10 Force max component initial, final = 0.124303 5.16159e-10 Final line search alpha, max atom move = 1 5.16159e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.536 | 26.536 | 26.536 | 0.0 | 92.79 Neigh | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.59 Comm | 0.52048 | 0.52048 | 0.52048 | 0.0 | 1.82 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 1.371 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 2019790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019790 -338.8664 -338.8664 0.14894109 -12.210817 5.1512999 7.5063405 -338.8664 0 2019800 -338.8664 -338.8664 -1.6733607 -11.35748 0.68942775 5.6479703 -338.8664 0 2019900 -338.8664 -338.8664 -0.73351229 -0.62742505 -0.91839313 -0.65471869 -338.8664 0 2020000 -338.8664 -338.8664 0.12828855 0.47680086 0.5512365 -0.64317171 -338.8664 0 2020100 -338.8664 -338.8664 0.16242408 0.3452727 0.22851645 -0.086516902 -338.8664 0 2020200 -338.8664 -338.8664 -0.017067467 0.03661452 0.050553585 -0.13837051 -338.8664 0 2020300 -338.8664 -338.8664 9.3547352e-05 -0.0025671127 -0.014383675 0.01723143 -338.8664 0 2020400 -338.8664 -338.8664 -0.00099494423 -0.0010555001 -0.0010761631 -0.00085316949 -338.8664 0 2020500 -338.8664 -338.8664 -2.4989361e-06 0.00011078371 -8.7199448e-05 -3.1081068e-05 -338.8664 0 2020542 -338.8664 -338.8664 -1.133345e-05 -8.1393707e-06 -1.4042097e-05 -1.1818883e-05 -338.8664 0 Loop time of 27.3071 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.866399924 -338.866404802 -338.866404802 Force two-norm initial, final = 0.0200913 3.25795e-08 Force max component initial, final = 0.0145019 1.66767e-08 Final line search alpha, max atom move = 1 1.66767e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.436 | 25.436 | 25.436 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59683 | 0.59683 | 0.59683 | 0.0 | 2.19 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.08 Modify | 0.0020208 | 0.0020208 | 0.0020208 | 0.0 | 0.01 Other | | 1.252 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020542 -338.87816 -338.87816 -13.157178 88.304594 -57.149843 -70.626286 -338.87816 0 2020600 -338.8782 -338.8782 -0.49671064 2.8111471 -3.807548 -0.49373102 -338.8782 0 2020700 -338.8782 -338.8782 1.0676056 2.0771355 1.9829086 -0.85722723 -338.8782 0 2020800 -338.8782 -338.8782 -0.038088943 0.48448982 -1.0451895 0.44643287 -338.8782 0 2020900 -338.8782 -338.8782 0.019576401 0.90673953 -0.34811485 -0.49989548 -338.8782 0 2021000 -338.8782 -338.8782 -0.015869728 -0.11044713 0.078746349 -0.015908399 -338.8782 0 2021100 -338.8782 -338.8782 0.0058604343 0.0044930165 0.0023562349 0.010732051 -338.8782 0 2021200 -338.8782 -338.8782 0.001693256 0.0017602206 0.0022910419 0.0010285054 -338.8782 0 2021300 -338.8782 -338.8782 -2.4549192e-05 -0.00039424367 0.00036506784 -4.4471747e-05 -338.8782 0 2021400 -338.8782 -338.8782 -1.6720081e-08 -1.0209234e-07 6.2794929e-08 -1.0862834e-08 -338.8782 0 2021425 -338.8782 -338.8782 1.2783052e-09 4.2791126e-09 2.4954958e-09 -2.9396927e-09 -338.8782 0 Loop time of 32.2674 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 = -338.87815587 -338.878203966 -338.878203966 Force two-norm initial, final = 0.152859 1.41457e-11 Force max component initial, final = 0.104873 5.0815e-12 Final line search alpha, max atom move = 1 5.0815e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.174 | 30.174 | 30.174 | 0.0 | 93.51 Neigh | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.49 Comm | 0.67732 | 0.67732 | 0.67732 | 0.0 | 2.10 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.075826 | 0.075826 | 0.075826 | 0.0 | 0.23 Other | | 1.183 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 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 : 2021425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021425 -338.902 -338.902 -32.15026 174.43469 -122.15645 -148.72903 -338.902 0 2021500 -338.90219 -338.90219 -0.36015541 -2.2947346 2.0857541 -0.87148578 -338.90219 0 2021600 -338.9022 -338.9022 0.056443381 -0.063850457 0.081995124 0.15118548 -338.9022 0 2021700 -338.9022 -338.9022 -0.03506861 -0.12463124 0.15978495 -0.14035954 -338.9022 0 2021800 -338.9022 -338.9022 -0.045670848 -0.075671208 -0.01926273 -0.042078606 -338.9022 0 2021900 -338.9022 -338.9022 -0.00064329491 -0.0026379644 -0.003039542 0.0037476216 -338.9022 0 2022000 -338.9022 -338.9022 -0.001489311 -0.0020552647 -0.00023797398 -0.0021746943 -338.9022 0 2022100 -338.9022 -338.9022 0.00023390565 0.00071564741 0.0014428132 -0.0014567436 -338.9022 0 2022200 -338.9022 -338.9022 -6.7023118e-08 4.7876925e-06 -1.1871791e-06 -3.8015827e-06 -338.9022 0 2022255 -338.9022 -338.9022 -1.9518317e-07 -2.7242638e-07 -1.8561792e-07 -1.2750521e-07 -338.9022 0 Loop time of 30.7046 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902004557 -338.90219554 -338.90219554 Force two-norm initial, final = 0.312926 4.20209e-10 Force max component initial, final = 0.207159 3.23471e-10 Final line search alpha, max atom move = 1 3.23471e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.462 | 28.462 | 28.462 | 0.0 | 92.70 Neigh | 0.48904 | 0.48904 | 0.48904 | 0.0 | 1.59 Comm | 0.50135 | 0.50135 | 0.50135 | 0.0 | 1.63 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.01 Other | | 1.249 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 2022255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022255 -338.93563 -338.93563 -41.971663 259.14329 -180.49804 -204.56024 -338.93563 0 2022300 -338.93599 -338.93599 -5.3157632 -4.4903373 1.7533338 -13.210286 -338.93599 0 2022400 -338.93601 -338.93601 0.49919309 2.606917 -1.4119943 0.30265659 -338.93601 0 2022500 -338.93601 -338.93601 0.3839483 0.10009223 1.0190027 0.032749961 -338.93601 0 2022600 -338.93601 -338.93601 -0.42463473 -0.5324607 -0.34591422 -0.39552927 -338.93601 0 2022700 -338.93601 -338.93601 -0.038873218 -0.14626415 0.37694784 -0.34730334 -338.93601 0 2022800 -338.93601 -338.93601 -0.02520541 -0.055630279 -0.02746238 0.0074764297 -338.93601 0 2022900 -338.93601 -338.93601 0.022181734 0.017835364 0.03972817 0.0089816666 -338.93601 0 2023000 -338.93601 -338.93601 0.00017444924 0.00015776082 0.00015946543 0.00020612146 -338.93601 0 2023100 -338.93601 -338.93601 2.795052e-07 7.1467011e-07 -1.3616916e-07 2.6001466e-07 -338.93601 0 2023200 -338.93601 -338.93601 -3.6057346e-08 -5.4009911e-08 -5.8818713e-09 -4.8280256e-08 -338.93601 0 2023299 -338.93601 -338.93601 1.5590266e-09 2.300655e-09 5.3637718e-09 -2.987347e-09 -338.93601 0 Loop time of 38.4958 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.935631541 -338.936008177 -338.936008177 Force two-norm initial, final = 0.452784 7.96628e-12 Force max component initial, final = 0.307745 6.37038e-12 Final line search alpha, max atom move = 1 6.37038e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.561 | 35.561 | 35.561 | 0.0 | 92.38 Neigh | 0.53611 | 0.53611 | 0.53611 | 0.0 | 1.39 Comm | 0.58692 | 0.58692 | 0.58692 | 0.0 | 1.52 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0026863 | 0.0026863 | 0.0026863 | 0.0 | 0.01 Other | | 1.808 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76670 ave 76670 max 76670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76670 Ave neighs/atom = 660.948 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023299 -338.97543 -338.97543 -51.868105 326.25766 -237.74729 -244.11469 -338.97543 0 2023300 -338.97556 -338.97556 45.495256 63.54832 -10.967171 83.904619 -338.97556 0 2023400 -338.97597 -338.97597 1.0299199 1.4469128 0.58610055 1.0567465 -338.97597 0 2023500 -338.97598 -338.97598 1.5913802 1.9430226 1.6299324 1.2011857 -338.97598 0 2023600 -338.97598 -338.97598 0.49398228 0.59846604 0.66126508 0.22221571 -338.97598 0 2023700 -338.97598 -338.97598 -0.14613701 -0.26800125 -0.0031381336 -0.16727165 -338.97598 0 2023800 -338.97598 -338.97598 0.17753712 0.064047568 0.21062047 0.25794331 -338.97598 0 2023900 -338.97598 -338.97598 0.0013497477 0.0049271105 0.010951585 -0.011829453 -338.97598 0 2024000 -338.97598 -338.97598 -0.0026093048 -0.0035567117 -0.0019032109 -0.0023679918 -338.97598 0 2024100 -338.97598 -338.97598 1.4788752e-07 5.6171206e-06 -6.0609111e-06 8.8745309e-07 -338.97598 0 2024200 -338.97598 -338.97598 2.5906217e-09 1.2891689e-09 2.8176508e-09 3.6650454e-09 -338.97598 0 2024300 -338.97598 -338.97598 1.3312033e-09 6.0579973e-10 2.3991151e-09 9.8869497e-10 -338.97598 0 2024318 -338.97598 -338.97598 -4.6614201e-10 7.9797196e-10 9.9669618e-10 -3.1930942e-09 -338.97598 0 Loop time of 37.834 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.975431608 -338.975976302 -338.975976302 Force two-norm initial, final = 0.566786 4.96259e-12 Force max component initial, final = 0.387424 3.79205e-12 Final line search alpha, max atom move = 1 3.79205e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.909 | 34.909 | 34.909 | 0.0 | 92.27 Neigh | 0.66823 | 0.66823 | 0.66823 | 0.0 | 1.77 Comm | 0.53048 | 0.53048 | 0.53048 | 0.0 | 1.40 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0027094 | 0.0027094 | 0.0027094 | 0.0 | 0.01 Other | | 1.723 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76678 ave 76678 max 76678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76678 Ave neighs/atom = 661.017 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024318 -339.01651 -339.01651 -50.135093 381.03381 -284.85815 -246.58094 -339.01651 0 2024400 -339.01711 -339.01711 0.0083083411 0.40847346 0.07762799 -0.46117643 -339.01711 0 2024500 -339.01712 -339.01712 -0.13445621 0.20825067 -0.69431047 0.082691176 -339.01712 0 2024600 -339.01712 -339.01712 -0.54781309 -0.65125051 -0.88474875 -0.10744 -339.01712 0 2024700 -339.01712 -339.01712 -0.051731456 0.040733599 -0.12214306 -0.073784902 -339.01712 0 2024800 -339.01712 -339.01712 0.041368266 -0.082247907 0.031646745 0.17470596 -339.01712 0 2024900 -339.01712 -339.01712 0.007853493 -0.001272596 0.003865684 0.020967391 -339.01712 0 2024960 -339.01712 -339.01712 -0.001339367 0.0016079765 0.023764332 -0.029390409 -339.01712 0 Loop time of 24.0763 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.01650843 -339.017118411 -339.017118411 Force two-norm initial, final = 0.642375 4.54757e-05 Force max component initial, final = 0.452437 3.49011e-05 Final line search alpha, max atom move = 1 3.49011e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.872 | 21.872 | 21.872 | 0.0 | 90.85 Neigh | 0.52915 | 0.52915 | 0.52915 | 0.0 | 2.20 Comm | 0.48905 | 0.48905 | 0.48905 | 0.0 | 2.03 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.01 Other | | 1.184 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024960 -339.05278 -339.05278 -43.244089 411.18818 -325.94976 -214.97069 -339.05278 0 2025000 -339.05328 -339.05328 10.870365 14.091834 11.678833 6.8404264 -339.05328 0 2025100 -339.05331 -339.05331 0.83435973 1.7513645 0.86488654 -0.1131718 -339.05331 0 2025200 -339.05331 -339.05331 -1.5699064 -1.2296746 -0.93139723 -2.5486474 -339.05331 0 2025300 -339.05332 -339.05332 0.013942373 0.070402533 0.35763837 -0.38621379 -339.05332 0 2025400 -339.05332 -339.05332 0.0066418322 -0.0049730426 -0.0037087482 0.028607287 -339.05332 0 2025500 -339.05332 -339.05332 -0.00064685315 0.0016310927 0.0033056528 -0.0068773049 -339.05332 0 2025600 -339.05332 -339.05332 -0.00098043202 -0.0022597699 -0.0012237256 0.00054219945 -339.05332 0 2025700 -339.05332 -339.05332 3.5972716e-06 -4.101259e-06 1.2343835e-05 2.549239e-06 -339.05332 0 2025800 -339.05332 -339.05332 3.4834527e-08 8.2980604e-08 2.456133e-08 -3.038353e-09 -339.05332 0 2025803 -339.05332 -339.05332 -3.4801561e-09 -1.7198811e-08 3.7146972e-08 -3.0388629e-08 -339.05332 0 Loop time of 31.287 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.05277922 -339.053315164 -339.053315164 Force two-norm initial, final = 0.677744 6.42743e-11 Force max component initial, final = 0.488203 4.4116e-11 Final line search alpha, max atom move = 1 4.4116e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.198 | 29.198 | 29.198 | 0.0 | 93.32 Neigh | 0.40318 | 0.40318 | 0.40318 | 0.0 | 1.29 Comm | 0.43173 | 0.43173 | 0.43173 | 0.0 | 1.38 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.07 Other | | 1.231 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025803 -339.07734 -339.07734 -29.15248 413.07186 -354.80048 -145.72882 -339.07734 0 2025900 -339.07769 -339.07769 2.720473 -1.5716343 5.7169181 4.0161352 -339.07769 0 2026000 -339.07769 -339.07769 -1.3934742 -1.4413793 -0.55424898 -2.1847943 -339.07769 0 2026100 -339.07769 -339.07769 -0.38918646 -0.15117943 -1.0660886 0.049708686 -339.07769 0 2026200 -339.07769 -339.07769 0.053743847 -0.1099438 -0.10743561 0.37861095 -339.07769 0 2026300 -339.07769 -339.07769 -0.063717715 -0.04329928 -0.0029069099 -0.14494696 -339.07769 0 2026400 -339.07769 -339.07769 -0.030928191 -0.02250692 0.090035095 -0.16031275 -339.07769 0 2026500 -339.07769 -339.07769 0.030713382 0.044672092 0.09043961 -0.042971557 -339.07769 0 2026600 -339.07769 -339.07769 0.00037981983 0.0043406917 -0.0022177049 -0.00098352726 -339.07769 0 2026700 -339.07769 -339.07769 5.2804992e-07 5.1798537e-06 -2.1029882e-06 -1.4927157e-06 -339.07769 0 2026716 -339.07769 -339.07769 1.7852761e-05 1.1405526e-05 3.330737e-06 3.882202e-05 -339.07769 0 Loop time of 33.8305 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.07733843 -339.077692123 -339.077692123 Force two-norm initial, final = 0.671353 5.49088e-08 Force max component initial, final = 0.490409 4.60931e-08 Final line search alpha, max atom move = 1 4.60931e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.002 | 31.002 | 31.002 | 0.0 | 91.64 Neigh | 0.63944 | 0.63944 | 0.63944 | 0.0 | 1.89 Comm | 0.58306 | 0.58306 | 0.58306 | 0.0 | 1.72 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 0.01 Other | | 1.603 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026716 -339.08314 -339.08314 -6.9577534 385.93791 -373.44788 -33.363284 -339.08314 0 2026800 -339.08333 -339.08333 -1.8861438 -3.2856018 -0.92841028 -1.4444192 -339.08333 0 2026900 -339.08333 -339.08333 -0.47042983 -0.58622053 -0.95329447 0.12822552 -339.08333 0 2027000 -339.08333 -339.08333 -0.38840295 -0.64867623 -0.72486796 0.20833534 -339.08333 0 2027100 -339.08333 -339.08333 0.26000929 0.51460801 -0.1482429 0.41366277 -339.08333 0 2027200 -339.08333 -339.08333 0.19911794 0.78840656 -0.38133775 0.19028501 -339.08333 0 2027300 -339.08333 -339.08333 0.014208754 0.21885766 -0.17439132 -0.0018400713 -339.08333 0 2027348 -339.08333 -339.08333 0.056275019 -0.031522735 0.22163791 -0.021290123 -339.08333 0 Loop time of 23.2152 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.08314077 -339.083334832 -339.083334832 Force two-norm initial, final = 0.639049 0.000269518 Force max component initial, final = 0.458177 0.000263221 Final line search alpha, max atom move = 1 0.000263221 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.551 | 21.551 | 21.551 | 0.0 | 92.83 Neigh | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.52 Comm | 0.507 | 0.507 | 0.507 | 0.0 | 2.18 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.01 Other | | 1.034 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027348 -339.06404 -339.06404 24.130054 330.07709 -374.46409 116.77716 -339.06404 0 2027400 -339.06432 -339.06432 0.75913792 -1.9890653 4.3994718 -0.13299273 -339.06432 0 2027500 -339.06433 -339.06433 0.43541546 0.2188379 -0.76316328 1.8505718 -339.06433 0 2027600 -339.06433 -339.06433 0.049970368 -1.3547032 1.1359103 0.36870399 -339.06433 0 2027700 -339.06433 -339.06433 0.025976594 0.041302992 0.099932715 -0.063305925 -339.06433 0 2027800 -339.06433 -339.06433 0.016128317 -0.027977719 0.040186666 0.036176004 -339.06433 0 2027900 -339.06433 -339.06433 0.0026273145 0.0052307657 -9.3701958e-05 0.0027448797 -339.06433 0 2028000 -339.06433 -339.06433 0.00027144705 -0.00020562917 0.00072086113 0.0002991092 -339.06433 0 2028093 -339.06433 -339.06433 1.3438846e-07 7.5597027e-06 -8.2518717e-06 1.0953344e-06 -339.06433 0 Loop time of 27.5555 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.064040703 -339.06432744 -339.06432744 Force two-norm initial, final = 0.610299 3.17354e-08 Force max component initial, final = 0.444552 9.80042e-09 Final line search alpha, max atom move = 1 9.80042e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.488 | 25.488 | 25.488 | 0.0 | 92.50 Neigh | 0.22975 | 0.22975 | 0.22975 | 0.0 | 0.83 Comm | 0.58195 | 0.58195 | 0.58195 | 0.0 | 2.11 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.018314 | 0.018314 | 0.018314 | 0.0 | 0.07 Other | | 1.237 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76510 ave 76510 max 76510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76510 Ave neighs/atom = 659.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028093 -339.01611 -339.01611 60.964585 248.78292 -362.34835 296.45918 -339.01611 0 2028100 -339.01666 -339.01666 -18.001543 -45.835827 -24.773068 16.604267 -339.01666 0 2028200 -339.01691 -339.01691 -5.2193229 -1.1418103 3.0257873 -17.541946 -339.01691 0 2028300 -339.01692 -339.01692 1.6763049 3.1164265 -0.71885008 2.6313384 -339.01692 0 2028400 -339.01692 -339.01692 -0.27973158 -1.3629275 0.98224024 -0.45850751 -339.01692 0 2028500 -339.01692 -339.01692 0.025907995 -0.10002031 0.063913656 0.11383064 -339.01692 0 2028600 -339.01692 -339.01692 0.021080523 0.031799207 0.0090859643 0.022356397 -339.01692 0 2028621 -339.01692 -339.01692 -0.013880218 -0.091388631 -0.015159895 0.064907872 -339.01692 0 Loop time of 20.1227 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.01610521 -339.016916293 -339.016916293 Force two-norm initial, final = 0.638543 0.000142375 Force max component initial, final = 0.430175 0.000108477 Final line search alpha, max atom move = 1 0.000108477 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.091 | 18.091 | 18.091 | 0.0 | 89.90 Neigh | 0.65787 | 0.65787 | 0.65787 | 0.0 | 3.27 Comm | 0.40434 | 0.40434 | 0.40434 | 0.0 | 2.01 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.01 Other | | 0.9675 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 2028621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028621 -338.93853 -338.93853 95.591732 143.59814 -338.19461 481.37167 -338.93853 0 2028700 -338.94039 -338.94039 -3.9346651 -8.5875907 -20.720632 17.504228 -338.94039 0 2028800 -338.9404 -338.9404 0.0082348316 -5.7568521 -0.54786459 6.3294212 -338.9404 0 2028900 -338.9404 -338.9404 0.006124497 0.019210096 -0.14543714 0.14460053 -338.9404 0 2029000 -338.9404 -338.9404 0.99080117 0.60541043 1.5637658 0.80322729 -338.9404 0 2029100 -338.9404 -338.9404 -0.035115902 -0.005288106 -0.049409779 -0.050649822 -338.9404 0 2029200 -338.9404 -338.9404 -0.00081794318 -0.0013629892 0.00080032847 -0.0018911688 -338.9404 0 2029300 -338.9404 -338.9404 0.00019900285 0.00019057241 0.00028730009 0.00011913605 -338.9404 0 2029400 -338.9404 -338.9404 2.2837805e-08 -3.8795195e-08 -2.2513282e-08 1.2982189e-07 -338.9404 0 2029407 -338.9404 -338.9404 -8.861521e-09 -1.1756835e-08 -7.6437128e-09 -7.1840153e-09 -338.9404 0 Loop time of 29.5652 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.938534939 -338.940400418 -338.940400418 Force two-norm initial, final = 0.739679 3.08813e-11 Force max component initial, final = 0.571515 1.39587e-11 Final line search alpha, max atom move = 1 1.39587e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.209 | 27.209 | 27.209 | 0.0 | 92.03 Neigh | 0.52413 | 0.52413 | 0.52413 | 0.0 | 1.77 Comm | 0.49261 | 0.49261 | 0.49261 | 0.0 | 1.67 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 1.337 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029407 -338.83409 -338.83409 130.77273 34.20367 -303.74127 661.85579 -338.83409 0 2029500 -338.83738 -338.83738 -4.6807311 -1.8253695 -5.2973279 -6.919496 -338.83738 0 2029600 -338.83739 -338.83739 -1.9217222 -2.9058052 -1.7344771 -1.1248844 -338.83739 0 2029700 -338.83739 -338.83739 0.39147529 1.0616925 0.082977331 0.029756086 -338.83739 0 2029800 -338.83739 -338.83739 -0.042919452 0.061652255 -0.18138614 -0.0090244744 -338.83739 0 2029900 -338.83739 -338.83739 0.083045252 0.092182313 0.22230236 -0.065348916 -338.83739 0 2030000 -338.83739 -338.83739 -0.1171453 -0.10967323 -0.1263557 -0.11540697 -338.83739 0 2030100 -338.83739 -338.83739 0.0042487534 0.013337014 0.0025357074 -0.0031264615 -338.83739 0 2030101 -338.83739 -338.83739 -0.012101451 -0.015101119 -0.013172031 -0.0080312034 -338.83739 0 Loop time of 26.2703 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.83408596 -338.837388212 -338.837388212 Force two-norm initial, final = 0.897319 3.08728e-05 Force max component initial, final = 0.785898 1.79347e-05 Final line search alpha, max atom move = 1 1.79347e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.888 | 23.888 | 23.888 | 0.0 | 90.93 Neigh | 0.78647 | 0.78647 | 0.78647 | 0.0 | 2.99 Comm | 0.47637 | 0.47637 | 0.47637 | 0.0 | 1.81 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 0.01 Other | | 1.117 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76478 ave 76478 max 76478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76478 Ave neighs/atom = 659.293 Neighbor list builds = 63 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 : 2030101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030101 -338.70842 -338.70842 158.97119 -72.623903 -263.69067 813.22815 -338.70842 0 2030200 -338.71318 -338.71318 -13.759806 -10.866031 7.4113218 -37.824708 -338.71318 0 2030300 -338.71319 -338.71319 0.46512648 0.053492628 0.76788942 0.5739974 -338.71319 0 2030400 -338.71319 -338.71319 0.54746354 0.74618994 0.078019993 0.81818069 -338.71319 0 2030500 -338.71319 -338.71319 0.0050522016 -0.0087975589 0.0015515809 0.022402583 -338.71319 0 2030600 -338.71319 -338.71319 0.0022622328 0.00024969351 -0.0070897898 0.013626795 -338.71319 0 2030631 -338.71319 -338.71319 -0.00017042309 0.00066911074 0.00013545317 -0.0013158332 -338.71319 0 Loop time of 20.2427 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.708416153 -338.713193725 -338.713193725 Force two-norm initial, final = 1.05887 2.46667e-06 Force max component initial, final = 0.965815 1.56232e-06 Final line search alpha, max atom move = 1 1.56232e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 90.48 Neigh | 0.47834 | 0.47834 | 0.47834 | 0.0 | 2.36 Comm | 0.46655 | 0.46655 | 0.46655 | 0.0 | 2.30 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.9807 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030631 -338.56882 -338.56882 180.91045 -164.06089 -220.14462 926.93686 -338.56882 0 2030700 -338.57469 -338.57469 10.302473 -1.0993729 33.66552 -1.6587291 -338.57469 0 2030800 -338.57477 -338.57477 -0.74006372 0.52142269 -0.79048954 -1.9511243 -338.57477 0 2030900 -338.57477 -338.57477 -1.0661347 -0.86277389 0.93987417 -3.2755043 -338.57477 0 2031000 -338.57477 -338.57477 0.22108185 0.17989412 0.14103199 0.34231943 -338.57477 0 2031100 -338.57477 -338.57477 -0.25552531 -0.20922391 0.035975172 -0.5933272 -338.57477 0 2031200 -338.57477 -338.57477 0.13128493 0.067910583 0.22007964 0.10586455 -338.57477 0 2031300 -338.57477 -338.57477 -0.0026854109 0.011178241 -0.016544642 -0.0026898315 -338.57477 0 2031361 -338.57477 -338.57477 8.1358492e-05 0.00018930828 0.00018916437 -0.00013439718 -338.57477 0 Loop time of 27.8001 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.568822113 -338.574774592 -338.574774592 Force two-norm initial, final = 1.19329 5.01099e-06 Force max component initial, final = 1.10111 1.17038e-06 Final line search alpha, max atom move = 1 1.17038e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.019 | 25.019 | 25.019 | 0.0 | 89.99 Neigh | 1.1009 | 1.1009 | 1.1009 | 0.0 | 3.96 Comm | 0.4494 | 0.4494 | 0.4494 | 0.0 | 1.62 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.01 Other | | 1.229 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 2031361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031361 -338.42301 -338.42301 190.39371 -237.52935 -180.77619 989.48668 -338.42301 0 2031400 -338.42919 -338.42919 -15.462115 81.277269 -112.48765 -15.175962 -338.42919 0 2031500 -338.42956 -338.42956 0.26015701 0.28091619 0.47376897 0.025785863 -338.42956 0 2031600 -338.42956 -338.42956 0.77888882 3.4822251 0.84864153 -1.9942002 -338.42956 0 2031700 -338.42956 -338.42956 0.045657283 0.19229175 -0.15330238 0.097982485 -338.42956 0 2031800 -338.42956 -338.42956 0.026463952 -0.047316953 -0.097679857 0.22438866 -338.42956 0 2031900 -338.42956 -338.42956 0.087858783 0.080124695 0.068743289 0.11470837 -338.42956 0 2032000 -338.42956 -338.42956 0.010409796 -0.010735753 0.069144558 -0.027179416 -338.42956 0 2032100 -338.42956 -338.42956 0.0035998068 -0.0030142797 0.025101859 -0.011288158 -338.42956 0 2032200 -338.42956 -338.42956 -0.00035341553 9.0449227e-05 -0.00039003014 -0.00076066568 -338.42956 0 2032300 -338.42956 -338.42956 -3.2002811e-05 -7.9977719e-06 -8.0443166e-05 -7.5674937e-06 -338.42956 0 2032400 -338.42956 -338.42956 -9.3302368e-07 -4.4040206e-06 1.3553064e-07 1.4694189e-06 -338.42956 0 2032437 -338.42956 -338.42956 3.8805326e-10 3.9877629e-08 -3.7267268e-08 -1.446202e-09 -338.42956 0 Loop time of 40.2716 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.42300691 -338.429560675 -338.429560675 Force two-norm initial, final = 1.27505 3.19978e-10 Force max component initial, final = 1.17573 7.51803e-11 Final line search alpha, max atom move = 1 7.51803e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.495 | 36.495 | 36.495 | 0.0 | 90.62 Neigh | 0.72685 | 0.72685 | 0.72685 | 0.0 | 1.80 Comm | 0.80319 | 0.80319 | 0.80319 | 0.0 | 1.99 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 0.01 Other | | 2.243 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76466 ave 76466 max 76466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76466 Ave neighs/atom = 659.19 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 : 2032437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032437 -338.27798 -338.27798 192.60976 -284.62407 -144.86108 1007.3144 -338.27798 0 2032500 -338.28433 -338.28433 12.301917 20.491637 22.54592 -6.1318053 -338.28433 0 2032600 -338.28451 -338.28451 7.6615958 9.7139857 -0.13530546 13.406107 -338.28451 0 2032700 -338.28453 -338.28453 -3.1513968 -6.0040852 -3.2008355 -0.24926964 -338.28453 0 2032800 -338.28453 -338.28453 0.25443781 0.6093885 -0.013010818 0.16693576 -338.28453 0 2032900 -338.28453 -338.28453 0.93482672 0.70524947 2.0876075 0.011623196 -338.28453 0 2033000 -338.28453 -338.28453 0.016254875 0.04628866 -0.042120986 0.044596951 -338.28453 0 2033100 -338.28453 -338.28453 -0.010937984 -0.019682507 -0.010023604 -0.00310784 -338.28453 0 2033200 -338.28453 -338.28453 0.00070129176 0.00084136139 0.0005564841 0.0007060298 -338.28453 0 2033288 -338.28453 -338.28453 5.5867575e-08 2.2970617e-07 -2.1400226e-07 1.5189882e-07 -338.28453 0 Loop time of 33.8456 on 1 procs for 851 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 = -338.277980535 -338.284531942 -338.284531942 Force two-norm initial, final = 1.30247 4.19285e-10 Force max component initial, final = 1.19726 2.73174e-10 Final line search alpha, max atom move = 1 2.73174e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.476 | 29.476 | 29.476 | 0.0 | 87.09 Neigh | 2.3948 | 2.3948 | 2.3948 | 0.0 | 7.08 Comm | 0.61781 | 0.61781 | 0.61781 | 0.0 | 1.83 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.06 Other | | 1.338 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76590 ave 76590 max 76590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76590 Ave neighs/atom = 660.259 Neighbor list builds = 194 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 : 2033288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033288 -338.13964 -338.13964 187.23843 -306.87047 -114.02366 982.60943 -338.13964 0 2033300 -338.14445 -338.14445 -128.04454 -179.0542 -161.54855 -43.530854 -338.14445 0 2033400 -338.14561 -338.14561 -31.030223 18.610119 -80.190866 -31.509921 -338.14561 0 2033500 -338.14567 -338.14567 0.36470634 0.026228999 -1.0141663 2.0820563 -338.14567 0 2033600 -338.14567 -338.14567 1.1309611 1.1581692 0.42488582 1.8098283 -338.14567 0 2033700 -338.14567 -338.14567 0.064231559 0.002112542 -0.050428562 0.2410107 -338.14567 0 2033800 -338.14567 -338.14567 0.0022631367 0.0078388245 0.04289039 -0.043939804 -338.14567 0 2033900 -338.14567 -338.14567 0.0078172304 -0.011706849 0.0096053636 0.025553176 -338.14567 0 2034000 -338.14567 -338.14567 -0.00051895729 -0.00049717659 -0.00054231527 -0.00051738003 -338.14567 0 2034066 -338.14567 -338.14567 3.5434656e-07 1.6268335e-06 -1.2128539e-07 -4.4250845e-07 -338.14567 0 Loop time of 31.6635 on 1 procs for 778 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 = -338.139642549 -338.145672876 -338.145672876 Force two-norm initial, final = 1.2753 2.18253e-08 Force max component initial, final = 1.16825 4.47742e-09 Final line search alpha, max atom move = 1 4.47742e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.283 | 28.283 | 28.283 | 0.0 | 89.32 Neigh | 1.0625 | 1.0625 | 1.0625 | 0.0 | 3.36 Comm | 0.64574 | 0.64574 | 0.64574 | 0.0 | 2.04 Output | 0.042175 | 0.042175 | 0.042175 | 0.0 | 0.13 Modify | 0.02239 | 0.02239 | 0.02239 | 0.0 | 0.07 Other | | 1.608 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76550 ave 76550 max 76550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76550 Ave neighs/atom = 659.914 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 : 2034066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034066 -338.01266 -338.01266 170.29257 -310.69832 -89.129432 910.70548 -338.01266 0 2034100 -338.01731 -338.01731 -85.792417 -117.06045 -35.589333 -104.72746 -338.01731 0 2034200 -338.01771 -338.01771 -20.080206 -25.337299 -25.00456 -9.8987585 -338.01771 0 2034300 -338.01776 -338.01776 -0.56208916 -2.0668281 0.52933921 -0.14877862 -338.01776 0 2034400 -338.01776 -338.01776 1.0454225 1.2708241 -0.34097138 2.2064148 -338.01776 0 2034500 -338.01776 -338.01776 0.062384274 0.1688221 -0.2848343 0.30316502 -338.01776 0 2034600 -338.01776 -338.01776 0.24406787 -0.089128492 0.30228785 0.51904426 -338.01776 0 2034700 -338.01776 -338.01776 0.006435036 0.051780889 -0.034973064 0.0024972829 -338.01776 0 2034800 -338.01776 -338.01776 -0.0025617979 -0.012086083 -0.0026753729 0.0070760623 -338.01776 0 2034900 -338.01776 -338.01776 -0.012704967 -0.010825751 -0.012004583 -0.015284567 -338.01776 0 2035000 -338.01776 -338.01776 -0.0011176531 0.0021841564 0.00089332161 -0.0064304372 -338.01776 0 2035100 -338.01776 -338.01776 0.0030672154 0.0061366895 0.015436351 -0.012371395 -338.01776 0 2035200 -338.01776 -338.01776 -0.0003357409 -0.00073350219 4.8327128e-05 -0.00032204763 -338.01776 0 2035300 -338.01776 -338.01776 9.3419079e-08 2.7907212e-07 1.8247836e-07 -1.8129325e-07 -338.01776 0 2035360 -338.01776 -338.01776 -9.1808664e-09 1.6535827e-08 -4.1812306e-08 -2.2661201e-09 -338.01776 0 Loop time of 51.8023 on 1 procs for 1294 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 = -338.01266228 -338.017762298 -338.017762298 Force two-norm initial, final = 1.18939 5.54254e-11 Force max component initial, final = 1.0831 4.97385e-11 Final line search alpha, max atom move = 1 4.97385e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.328 | 47.328 | 47.328 | 0.0 | 91.36 Neigh | 1.3293 | 1.3293 | 1.3293 | 0.0 | 2.57 Comm | 0.86466 | 0.86466 | 0.86466 | 0.0 | 1.67 Output | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.04 Modify | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 0.01 Other | | 2.255 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76514 ave 76514 max 76514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76514 Ave neighs/atom = 659.603 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 : 2035360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035360 -337.90048 -337.90048 153.66067 -289.81667 -67.304498 818.10317 -337.90048 0 2035400 -337.90422 -337.90422 -3.9998191 -32.655788 -11.559845 32.216176 -337.90422 0 2035500 -337.90448 -337.90448 1.9571443 2.318212 0.80288766 2.7503332 -337.90448 0 2035600 -337.90449 -337.90449 3.5855405 5.6234556 3.4903574 1.6428086 -337.90449 0 2035700 -337.90449 -337.90449 -0.86763604 -1.995215 -0.21536954 -0.39232359 -337.90449 0 2035800 -337.90449 -337.90449 0.00046428026 0.040410549 -0.049729202 0.010711494 -337.90449 0 2035900 -337.90449 -337.90449 -0.0028141736 -0.010648417 -0.0044227396 0.006628636 -337.90449 0 2035929 -337.90449 -337.90449 -0.00031760269 5.0824271e-05 -0.0014858062 0.00048217387 -337.90449 0 Loop time of 23.3113 on 1 procs for 569 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.900477366 -337.904491847 -337.904491847 Force two-norm initial, final = 1.07061 3.65527e-06 Force max component initial, final = 0.973244 1.76792e-06 Final line search alpha, max atom move = 1 1.76792e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.755 | 20.755 | 20.755 | 0.0 | 89.03 Neigh | 1.0734 | 1.0734 | 1.0734 | 0.0 | 4.60 Comm | 0.47265 | 0.47265 | 0.47265 | 0.0 | 2.03 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.01 Other | | 1.008 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 2035929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035929 -337.80569 -337.80569 129.48267 -257.31019 -49.092946 694.85114 -337.80569 0 2036000 -337.8085 -337.8085 -33.456985 6.8902012 -25.11119 -82.149968 -337.8085 0 2036100 -337.80856 -337.80856 0.23545413 -4.9131032 6.9971503 -1.3776847 -337.80856 0 2036200 -337.80857 -337.80857 1.7665034 3.623652 0.81770928 0.85814876 -337.80857 0 2036300 -337.80857 -337.80857 -0.065182036 -0.30826345 -0.38037513 0.49309248 -337.80857 0 2036400 -337.80857 -337.80857 0.44210256 0.36529104 0.28268629 0.67833034 -337.80857 0 2036500 -337.80857 -337.80857 0.073201733 0.051884179 0.15237885 0.015342169 -337.80857 0 2036600 -337.80857 -337.80857 0.026408214 0.001519936 0.11462334 -0.036918637 -337.80857 0 2036700 -337.80857 -337.80857 0.036845099 -0.010435721 0.05586929 0.065101729 -337.80857 0 2036763 -337.80857 -337.80857 -0.010674339 -0.00771124 -0.0094524301 -0.014859347 -337.80857 0 Loop time of 33.4305 on 1 procs for 834 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 = -337.805693498 -337.808566911 -337.808566911 Force two-norm initial, final = 0.913015 3.57059e-05 Force max component initial, final = 0.826838 1.76799e-05 Final line search alpha, max atom move = 1 1.76799e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.454 | 30.454 | 30.454 | 0.0 | 91.10 Neigh | 0.85653 | 0.85653 | 0.85653 | 0.0 | 2.56 Comm | 0.73104 | 0.73104 | 0.73104 | 0.0 | 2.19 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0022523 | 0.0022523 | 0.0022523 | 0.0 | 0.01 Other | | 1.386 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76430 ave 76430 max 76430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76430 Ave neighs/atom = 658.879 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036763 -337.73009 -337.73009 104.0772 -211.18806 -34.240889 557.66055 -337.73009 0 2036800 -337.73182 -337.73182 -27.928819 2.3595027 -98.205078 12.059118 -337.73182 0 2036900 -337.73192 -337.73192 -1.9212375 -2.1594616 -3.4665522 -0.13769865 -337.73192 0 2037000 -337.73192 -337.73192 -0.53116937 1.4680189 -1.0917682 -1.9697588 -337.73192 0 2037100 -337.73192 -337.73192 0.18169822 -0.13114826 -0.073128793 0.7493717 -337.73192 0 2037200 -337.73192 -337.73192 0.1541915 0.088133796 0.22869288 0.14574783 -337.73192 0 2037300 -337.73192 -337.73192 -0.044385814 -0.094783283 -0.025723116 -0.012651042 -337.73192 0 2037400 -337.73192 -337.73192 0.015489856 0.017244874 0.034507809 -0.0052831158 -337.73192 0 2037500 -337.73192 -337.73192 0.051073329 0.063240532 0.046482776 0.04349668 -337.73192 0 2037600 -337.73192 -337.73192 0.0064478896 0.0056832376 0.0078665103 0.005793921 -337.73192 0 2037674 -337.73192 -337.73192 0.00040442517 0.001608155 0.0010352815 -0.001430161 -337.73192 0 Loop time of 36.0413 on 1 procs for 911 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 = -337.730087023 -337.731923859 -337.731923859 Force two-norm initial, final = 0.734155 3.04617e-06 Force max component initial, final = 0.66374 1.91468e-06 Final line search alpha, max atom move = 1 1.91468e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.309 | 33.309 | 33.309 | 0.0 | 92.42 Neigh | 0.55792 | 0.55792 | 0.55792 | 0.0 | 1.55 Comm | 0.65833 | 0.65833 | 0.65833 | 0.0 | 1.83 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.01 Other | | 1.513 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037674 -337.6749 -337.6749 76.31533 -156.95275 -22.494211 408.39295 -337.6749 0 2037700 -337.67582 -337.67582 -24.620689 -32.194815 -6.6233674 -35.043883 -337.67582 0 2037800 -337.67589 -337.67589 2.8005901 8.8958304 -1.6743469 1.1802868 -337.67589 0 2037900 -337.67589 -337.67589 -0.13904182 0.78935861 0.19263625 -1.3991203 -337.67589 0 2038000 -337.67589 -337.67589 0.25592222 -0.3582357 0.10993232 1.01607 -337.67589 0 2038100 -337.67589 -337.67589 -0.034358641 -0.041174621 -0.0028144502 -0.059086852 -337.67589 0 2038200 -337.67589 -337.67589 0.11893297 0.10980737 0.25853138 -0.011539833 -337.67589 0 2038300 -337.67589 -337.67589 0.084906802 0.083904229 0.06229025 0.10852593 -337.67589 0 2038400 -337.67589 -337.67589 0.054827094 0.097666438 -0.025847974 0.092662817 -337.67589 0 2038500 -337.67589 -337.67589 0.0098567667 -0.005837958 0.023409915 0.011998343 -337.67589 0 2038600 -337.67589 -337.67589 -0.006927258 -0.0046498801 -0.0073203281 -0.0088115657 -337.67589 0 2038700 -337.67589 -337.67589 -0.00058991609 -0.0017466158 -0.00081776433 0.00079463191 -337.67589 0 2038800 -337.67589 -337.67589 2.9744934e-05 -1.1162015e-05 8.1134643e-05 1.9262174e-05 -337.67589 0 2038900 -337.67589 -337.67589 2.2347978e-06 7.2696663e-06 -2.6510031e-06 2.0857303e-06 -337.67589 0 2038934 -337.67589 -337.67589 1.9496562e-08 5.5134257e-08 -1.2525958e-08 1.5881388e-08 -337.67589 0 Loop time of 50.0864 on 1 procs for 1260 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 = -337.674904142 -337.675889131 -337.675889131 Force two-norm initial, final = 0.538426 1.357e-10 Force max component initial, final = 0.48617 6.565e-11 Final line search alpha, max atom move = 1 6.565e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.225 | 46.225 | 46.225 | 0.0 | 92.29 Neigh | 0.91252 | 0.91252 | 0.91252 | 0.0 | 1.82 Comm | 0.87176 | 0.87176 | 0.87176 | 0.0 | 1.74 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.0034482 | 0.0034482 | 0.0034482 | 0.0 | 0.01 Other | | 2.073 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 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 : 2038934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038934 -337.64095 -337.64095 45.840422 -100.04762 -12.724565 250.29345 -337.64095 0 2039000 -337.64132 -337.64132 -8.3083803 -7.8301285 -23.272741 6.1777291 -337.64132 0 2039100 -337.64133 -337.64133 1.2251499 0.12371599 1.7731309 1.7786028 -337.64133 0 2039200 -337.64133 -337.64133 0.3980106 1.0304152 0.66742656 -0.50380998 -337.64133 0 2039300 -337.64133 -337.64133 -1.2186324 -0.48844979 -1.0932695 -2.0741781 -337.64133 0 2039400 -337.64133 -337.64133 0.17861247 -0.030299767 0.30074273 0.26539444 -337.64133 0 2039500 -337.64133 -337.64133 -0.024702108 0.0023932805 -0.029968309 -0.046531295 -337.64133 0 2039600 -337.64133 -337.64133 0.00082221416 0.0038337479 0.0048680713 -0.0062351767 -337.64133 0 2039700 -337.64133 -337.64133 0.0021153258 0.0024196918 0.0022861313 0.0016401543 -337.64133 0 2039800 -337.64133 -337.64133 3.3108217e-07 2.3402454e-06 -2.3242744e-06 9.7727549e-07 -337.64133 0 2039868 -337.64133 -337.64133 -7.2697661e-08 -4.6270677e-08 -6.4152466e-08 -1.0766984e-07 -337.64133 0 Loop time of 36.8884 on 1 procs for 934 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 = -337.640952724 -337.641332574 -337.641332574 Force two-norm initial, final = 0.33181 1.60721e-10 Force max component initial, final = 0.298002 1.28189e-10 Final line search alpha, max atom move = 1 1.28189e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.756 | 33.756 | 33.756 | 0.0 | 91.51 Neigh | 0.54973 | 0.54973 | 0.54973 | 0.0 | 1.49 Comm | 0.6909 | 0.6909 | 0.6909 | 0.0 | 1.87 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.023358 | 0.023358 | 0.023358 | 0.0 | 0.06 Other | | 1.868 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76322 ave 76322 max 76322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76322 Ave neighs/atom = 657.948 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 : 2039868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039868 -337.62868 -337.62868 17.908306 -35.871725 -3.2578642 92.854506 -337.62868 0 2039900 -337.62874 -337.62874 -4.4775601 -1.4293236 -2.0468893 -9.9564675 -337.62874 0 2040000 -337.62874 -337.62874 1.6065428 2.2928996 2.9601828 -0.43345409 -337.62874 0 2040100 -337.62874 -337.62874 -0.87427724 -0.27436468 -1.3567822 -0.99168487 -337.62874 0 2040200 -337.62874 -337.62874 -0.54380259 -1.2718884 0.014930522 -0.37444991 -337.62874 0 2040300 -337.62874 -337.62874 -0.0066785475 0.068842047 -0.013626056 -0.075251633 -337.62874 0 2040400 -337.62874 -337.62874 0.057348309 0.069367998 -0.0053665688 0.1080435 -337.62874 0 2040500 -337.62874 -337.62874 -0.01803258 0.0010704918 -0.040398701 -0.014769531 -337.62874 0 2040600 -337.62874 -337.62874 -0.013885345 -0.0088589461 -0.043297614 0.010500525 -337.62874 0 2040700 -337.62874 -337.62874 -0.00016523982 0.0006282657 0.00022195896 -0.0013459441 -337.62874 0 2040764 -337.62874 -337.62874 -0.00049631451 -0.00047970636 -0.00031053527 -0.0006987019 -337.62874 0 Loop time of 34.8793 on 1 procs for 896 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 = -337.62868361 -337.628744575 -337.628744575 Force two-norm initial, final = 0.123098 1.40913e-06 Force max component initial, final = 0.110563 8.31945e-07 Final line search alpha, max atom move = 1 8.31945e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.474 | 32.474 | 32.474 | 0.0 | 93.10 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.35 Comm | 0.60455 | 0.60455 | 0.60455 | 0.0 | 1.73 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.07 Other | | 1.654 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76354 ave 76354 max 76354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76354 Ave neighs/atom = 658.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040764 -337.63826 -337.63826 -13.120137 24.997985 4.95996 -69.318356 -337.63826 0 2040800 -337.63829 -337.63829 6.2015343 8.5736623 1.2920637 8.7388769 -337.63829 0 2040900 -337.6383 -337.6383 1.652637 0.52188023 4.7164502 -0.28041942 -337.6383 0 2041000 -337.6383 -337.6383 0.015315984 -0.68360898 0.48820635 0.24135058 -337.6383 0 2041100 -337.6383 -337.6383 1.6599832 2.1528873 0.49701998 2.3300423 -337.6383 0 2041200 -337.6383 -337.6383 -0.027102941 -0.018154621 -0.044503789 -0.018650413 -337.6383 0 2041294 -337.6383 -337.6383 -0.0033844323 -0.002431272 -0.002738296 -0.0049837288 -337.6383 0 Loop time of 20.8955 on 1 procs for 530 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 = -337.638256589 -337.6382961 -337.6382961 Force two-norm initial, final = 0.0918541 9.84023e-06 Force max component initial, final = 0.0825411 5.93445e-06 Final line search alpha, max atom move = 1 5.93445e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 93.26 Neigh | 0.22862 | 0.22862 | 0.22862 | 0.0 | 1.09 Comm | 0.27792 | 0.27792 | 0.27792 | 0.0 | 1.33 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.10 Other | | 0.8796 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041294 -337.66956 -337.66956 -41.360656 87.10192 13.582729 -224.76662 -337.66956 0 2041300 -337.66977 -337.66977 -19.514034 -27.618893 -42.217145 11.293936 -337.66977 0 2041400 -337.66987 -337.66987 2.1441551 5.8566793 -1.1908061 1.7665921 -337.66987 0 2041500 -337.66988 -337.66988 0.1851625 0.39923584 -0.49563927 0.65189094 -337.66988 0 2041600 -337.66988 -337.66988 -0.066647541 0.028116375 -0.041476587 -0.18658241 -337.66988 0 2041700 -337.66988 -337.66988 0.012742702 0.021796139 0.0047237674 0.011708199 -337.66988 0 2041800 -337.66988 -337.66988 -0.0026437546 -0.00092806705 -0.0040686197 -0.0029345771 -337.66988 0 2041900 -337.66988 -337.66988 4.3909198e-06 -0.0010976754 0.0034697479 -0.0023588997 -337.66988 0 2041907 -337.66988 -337.66988 2.4547902e-07 -0.00153852 0.0012455377 0.00029371869 -337.66988 0 Loop time of 24.3963 on 1 procs for 613 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 = -337.669561375 -337.669875509 -337.669875509 Force two-norm initial, final = 0.296948 2.69037e-06 Force max component initial, final = 0.267635 1.83171e-06 Final line search alpha, max atom move = 1 1.83171e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.316 | 22.316 | 22.316 | 0.0 | 91.47 Neigh | 0.47249 | 0.47249 | 0.47249 | 0.0 | 1.94 Comm | 0.43714 | 0.43714 | 0.43714 | 0.0 | 1.79 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.09 Other | | 1.148 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041907 -337.72216 -337.72216 -68.438386 146.04278 23.170864 -374.5288 -337.72216 0 2042000 -337.72302 -337.72302 3.7437319 8.7436129 -0.74089104 3.2284739 -337.72302 0 2042100 -337.72303 -337.72303 0.29026936 0.080357804 0.33952652 0.45092374 -337.72303 0 2042200 -337.72303 -337.72303 0.11181195 -0.27611187 0.33401236 0.27753534 -337.72303 0 2042300 -337.72303 -337.72303 -0.046329171 0.13284764 -0.17643004 -0.095405119 -337.72303 0 2042400 -337.72303 -337.72303 0.03914609 0.034306162 0.019273309 0.0638588 -337.72303 0 2042500 -337.72303 -337.72303 -0.019942543 -0.028596499 -0.0019218035 -0.029309328 -337.72303 0 2042548 -337.72303 -337.72303 0.010114449 0.0093182182 0.01762164 0.0034034886 -337.72303 0 Loop time of 25.4666 on 1 procs for 641 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 = -337.722162241 -337.72302569 -337.72302569 Force two-norm initial, final = 0.494886 2.45919e-05 Force max component initial, final = 0.445926 2.0979e-05 Final line search alpha, max atom move = 1 2.0979e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.256 | 23.256 | 23.256 | 0.0 | 91.32 Neigh | 0.5728 | 0.5728 | 0.5728 | 0.0 | 2.25 Comm | 0.45151 | 0.45151 | 0.45151 | 0.0 | 1.77 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.15 Other | | 1.147 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76378 ave 76378 max 76378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76378 Ave neighs/atom = 658.431 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042548 -337.79528 -337.79528 -95.69675 196.64236 32.760067 -516.49268 -337.79528 0 2042600 -337.79682 -337.79682 11.989891 24.365604 -7.1302597 18.734328 -337.79682 0 2042700 -337.79694 -337.79694 0.67696978 -0.061767655 -0.36796988 2.4606469 -337.79694 0 2042800 -337.79694 -337.79694 0.35220486 -0.34834328 1.494804 -0.089846136 -337.79694 0 2042900 -337.79694 -337.79694 -0.01356975 -0.021226546 -0.0081848914 -0.011297814 -337.79694 0 2043000 -337.79694 -337.79694 -0.0067922878 0.033907704 -0.0038524706 -0.050432097 -337.79694 0 2043100 -337.79694 -337.79694 0.016194358 0.027429569 0.038349295 -0.017195788 -337.79694 0 2043200 -337.79694 -337.79694 -0.0021713529 0.016139679 0.0046133433 -0.027267081 -337.79694 0 2043300 -337.79694 -337.79694 0.018306843 0.0053187474 -0.00043884739 0.05004063 -337.79694 0 2043400 -337.79694 -337.79694 0.00028659959 0.0054436967 0.00086390607 -0.005447804 -337.79694 0 2043500 -337.79694 -337.79694 -0.00015560185 -0.00010576541 -0.00014456777 -0.00021647238 -337.79694 0 2043600 -337.79694 -337.79694 -0.00019584845 -0.0003920107 -0.0001299916 -6.5543064e-05 -337.79694 0 2043700 -337.79694 -337.79694 1.3821853e-08 -1.5893147e-08 -9.2553754e-09 6.661408e-08 -337.79694 0 2043780 -337.79694 -337.79694 -2.7644049e-09 -1.2786101e-09 -9.2584362e-09 2.2438314e-09 -337.79694 0 Loop time of 48.7304 on 1 procs for 1232 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 = -337.795283334 -337.796937439 -337.796937439 Force two-norm initial, final = 0.680373 1.61884e-11 Force max component initial, final = 0.614872 1.10205e-11 Final line search alpha, max atom move = 1 1.10205e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.99 | 44.99 | 44.99 | 0.0 | 92.32 Neigh | 1.0328 | 1.0328 | 1.0328 | 0.0 | 2.12 Comm | 0.69294 | 0.69294 | 0.69294 | 0.0 | 1.42 Output | 0.021105 | 0.021105 | 0.021105 | 0.0 | 0.04 Modify | 0.0036438 | 0.0036438 | 0.0036438 | 0.0 | 0.01 Other | | 1.99 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76414 ave 76414 max 76414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76414 Ave neighs/atom = 658.741 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 : 2043780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043780 -337.88774 -337.88774 -118.48423 240.75093 46.465176 -642.66881 -337.88774 0 2043800 -337.88993 -337.88993 4.2838989 -52.691522 47.396878 18.146341 -337.88993 0 2043900 -337.89035 -337.89035 -3.087392 -3.680424 -3.1174492 -2.4643027 -337.89035 0 2044000 -337.89036 -337.89036 0.35747795 1.800492 -0.14205264 -0.58600549 -337.89036 0 2044100 -337.89036 -337.89036 -0.33999072 -0.097729167 -1.0872414 0.16499838 -337.89036 0 2044200 -337.89036 -337.89036 0.1607929 0.18447361 0.034806909 0.26309817 -337.89036 0 2044300 -337.89036 -337.89036 0.16045887 -0.0001410436 0.56775851 -0.086240841 -337.89036 0 2044400 -337.89036 -337.89036 -0.024607701 0.12986887 -0.14370913 -0.059982837 -337.89036 0 2044500 -337.89036 -337.89036 -0.0087732631 -0.016940247 0.0025163178 -0.01189586 -337.89036 0 2044600 -337.89036 -337.89036 -0.0031085373 -0.0040602683 -4.5769327e-05 -0.0052195742 -337.89036 0 2044700 -337.89036 -337.89036 -0.002315982 -0.002608271 -0.0013754748 -0.0029642003 -337.89036 0 2044719 -337.89036 -337.89036 0.0051009852 0.007114975 0.0032456819 0.0049422988 -337.89036 0 Loop time of 37.4971 on 1 procs for 939 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 = -337.887743917 -337.890359428 -337.890359428 Force two-norm initial, final = 0.845558 1.47803e-05 Force max component initial, final = 0.764943 8.46537e-06 Final line search alpha, max atom move = 1 8.46537e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.913 | 33.913 | 33.913 | 0.0 | 90.44 Neigh | 1.3975 | 1.3975 | 1.3975 | 0.0 | 3.73 Comm | 0.66219 | 0.66219 | 0.66219 | 0.0 | 1.77 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.01 Other | | 1.521 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76418 ave 76418 max 76418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76418 Ave neighs/atom = 658.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044719 -337.99779 -337.99779 -140.85163 271.18048 61.04603 -754.78139 -337.99779 0 2044800 -338.00133 -338.00133 -11.548479 -34.272208 -3.0882341 2.7150051 -338.00133 0 2044900 -338.00147 -338.00147 -1.8185661 -1.2726924 -5.2567922 1.0737862 -338.00147 0 2045000 -338.00147 -338.00147 0.24004203 -1.024 1.1278245 0.6163016 -338.00147 0 2045100 -338.00147 -338.00147 0.039422654 -0.32093204 -0.33593396 0.77513397 -338.00147 0 2045200 -338.00147 -338.00147 -0.05267707 -0.045364472 -0.065077368 -0.047589371 -338.00147 0 2045300 -338.00147 -338.00147 -0.058704126 -0.10105293 -0.0040563893 -0.071003058 -338.00147 0 2045400 -338.00147 -338.00147 -0.01146932 -0.019492438 -0.0023709713 -0.012544552 -338.00147 0 2045500 -338.00147 -338.00147 -0.0002519759 -0.010135764 -0.014721972 0.024101808 -338.00147 0 2045600 -338.00147 -338.00147 9.3391714e-06 -5.8961825e-06 -9.1593112e-06 4.3073008e-05 -338.00147 0 2045700 -338.00147 -338.00147 -8.4978728e-09 -4.4683273e-07 -3.4639661e-07 7.6773572e-07 -338.00147 0 2045800 -338.00147 -338.00147 -2.0465032e-07 -2.0333571e-07 -2.3037384e-07 -1.8024141e-07 -338.00147 0 2045857 -338.00147 -338.00147 1.0909709e-08 4.2846536e-08 6.9969905e-09 -1.7114401e-08 -338.00147 0 Loop time of 45.1892 on 1 procs for 1138 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 = -337.997789904 -338.001470332 -338.001470332 Force two-norm initial, final = 0.989023 6.11002e-11 Force max component initial, final = 0.898187 5.09637e-11 Final line search alpha, max atom move = 1 5.09637e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.491 | 41.491 | 41.491 | 0.0 | 91.82 Neigh | 1.0875 | 1.0875 | 1.0875 | 0.0 | 2.41 Comm | 0.6997 | 0.6997 | 0.6997 | 0.0 | 1.55 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.04 Other | | 1.891 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 2045857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045857 -338.12296 -338.12296 -158.24668 288.84437 80.036749 -843.62117 -338.12296 0 2045900 -338.12726 -338.12726 -51.264926 28.212781 -140.67958 -41.327975 -338.12726 0 2046000 -338.12766 -338.12766 8.1925664 24.981276 12.420681 -12.824257 -338.12766 0 2046100 -338.12768 -338.12768 -0.7891356 2.1705738 0.4177512 -4.9557318 -338.12768 0 2046200 -338.12768 -338.12768 0.28546934 -0.036042013 -0.56629279 1.4587428 -338.12768 0 2046300 -338.12768 -338.12768 0.10745913 0.17065877 0.12269546 0.029023167 -338.12768 0 2046400 -338.12768 -338.12768 -0.069698069 -0.098873272 -0.049536466 -0.060684467 -338.12768 0 2046500 -338.12768 -338.12768 0.0020659014 0.0054648414 -0.0023243566 0.0030572194 -338.12768 0 2046600 -338.12768 -338.12768 7.1190686e-07 4.2008892e-05 -5.1231936e-05 1.1358764e-05 -338.12768 0 2046672 -338.12768 -338.12768 3.8275826e-08 1.5784666e-08 5.8780001e-08 4.0262812e-08 -338.12768 0 Loop time of 32.8499 on 1 procs for 815 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 = -338.122962819 -338.127676261 -338.127676261 Force two-norm initial, final = 1.10136 9.86518e-11 Force max component initial, final = 1.00365 6.9914e-11 Final line search alpha, max atom move = 1 6.9914e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.654 | 29.654 | 29.654 | 0.0 | 90.27 Neigh | 1.2224 | 1.2224 | 1.2224 | 0.0 | 3.72 Comm | 0.66447 | 0.66447 | 0.66447 | 0.0 | 2.02 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.07 Other | | 1.286 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 2046672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046672 -338.25986 -338.25986 -171.9461 288.05818 102.97593 -906.87241 -338.25986 0 2046700 -338.26472 -338.26472 12.626005 -98.809399 55.154463 81.532951 -338.26472 0 2046800 -338.2654 -338.2654 1.0803778 1.1318858 -8.0870568 10.196304 -338.2654 0 2046900 -338.26545 -338.26545 -2.0960529 -1.3100613 -0.83754601 -4.1405513 -338.26545 0 2047000 -338.26545 -338.26545 0.40061916 0.48377342 0.43519075 0.28289331 -338.26545 0 2047100 -338.26545 -338.26545 -0.12993092 -0.16123136 -0.021591433 -0.20696996 -338.26545 0 2047200 -338.26545 -338.26545 -0.019755272 -0.027959164 -0.0092666244 -0.022040026 -338.26545 0 2047300 -338.26545 -338.26545 0.0090536709 0.0021425176 0.015339213 0.009679282 -338.26545 0 2047400 -338.26545 -338.26545 -0.00069237688 -0.0027913718 -0.0023215651 0.0030358063 -338.26545 0 2047500 -338.26545 -338.26545 -1.0557695e-06 -2.9833239e-06 -2.8293756e-06 2.6453911e-06 -338.26545 0 2047600 -338.26545 -338.26545 6.161173e-09 4.8666048e-09 3.421043e-09 1.0195871e-08 -338.26545 0 2047638 -338.26545 -338.26545 3.9093567e-09 3.2962912e-09 6.8875756e-09 1.5442033e-09 -338.26545 0 Loop time of 38.573 on 1 procs for 966 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 = -338.25985539 -338.265449831 -338.265449831 Force two-norm initial, final = 1.17801 9.56454e-12 Force max component initial, final = 1.07859 8.18961e-12 Final line search alpha, max atom move = 1 8.18961e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.156 | 35.156 | 35.156 | 0.0 | 91.14 Neigh | 1.1623 | 1.1623 | 1.1623 | 0.0 | 3.01 Comm | 0.63969 | 0.63969 | 0.63969 | 0.0 | 1.66 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.018921 | 0.018921 | 0.018921 | 0.0 | 0.05 Other | | 1.596 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76526 ave 76526 max 76526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76526 Ave neighs/atom = 659.707 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 : 2047638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047638 -338.40401 -338.40401 -179.21847 267.25452 130.12748 -935.03739 -338.40401 0 2047700 -338.40995 -338.40995 8.479797 4.2916678 8.2626095 12.885114 -338.40995 0 2047800 -338.41015 -338.41015 -1.4467895 -4.5079353 4.3876237 -4.2200569 -338.41015 0 2047900 -338.41015 -338.41015 -0.46815342 0.42905573 -0.86239448 -0.97112151 -338.41015 0 2048000 -338.41015 -338.41015 0.78917882 1.7115395 1.8673267 -1.2113297 -338.41015 0 2048100 -338.41015 -338.41015 0.20100304 0.038796585 0.14837702 0.41583553 -338.41015 0 2048200 -338.41015 -338.41015 0.075143622 0.077492629 -0.061346971 0.20928521 -338.41015 0 2048300 -338.41015 -338.41015 0.012005918 0.058495211 0.038725555 -0.061203011 -338.41015 0 2048400 -338.41015 -338.41015 0.030146982 0.039139391 0.042890836 0.0084107199 -338.41015 0 2048410 -338.41015 -338.41015 0.0097218009 0.011271199 0.032401553 -0.01450735 -338.41015 0 Loop time of 30.7796 on 1 procs for 772 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 = -338.404011205 -338.410150924 -338.410150924 Force two-norm initial, final = 1.20861 5.0212e-05 Force max component initial, final = 1.11175 3.8514e-05 Final line search alpha, max atom move = 1 3.8514e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.498 | 27.498 | 27.498 | 0.0 | 89.34 Neigh | 1.1744 | 1.1744 | 1.1744 | 0.0 | 3.82 Comm | 0.74505 | 0.74505 | 0.74505 | 0.0 | 2.42 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.06 Other | | 1.343 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76406 ave 76406 max 76406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76406 Ave neighs/atom = 658.672 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 : 2048410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048410 -338.54971 -338.54971 -179.61586 225.44765 162.34149 -926.63672 -338.54971 0 2048500 -338.55579 -338.55579 -0.12153082 6.5769529 -7.7253233 0.78377799 -338.55579 0 2048600 -338.55593 -338.55593 1.8469136 2.0040706 5.3323566 -1.7956864 -338.55593 0 2048700 -338.55593 -338.55593 -0.92373577 -0.11822238 -1.6647095 -0.98827541 -338.55593 0 2048800 -338.55593 -338.55593 -0.0079617448 0.13802435 -0.11216275 -0.049746835 -338.55593 0 2048900 -338.55593 -338.55593 -0.094721142 0.0072677751 -0.19810891 -0.093322294 -338.55593 0 2049000 -338.55593 -338.55593 -0.033510722 -0.11813781 -0.0010686377 0.018674284 -338.55593 0 2049100 -338.55593 -338.55593 0.0074171461 -0.0092836849 -0.0024858461 0.034020969 -338.55593 0 2049200 -338.55593 -338.55593 -0.0048853161 -0.0039008252 -0.00055288845 -0.010202235 -338.55593 0 2049300 -338.55593 -338.55593 0.0036043646 0.005654038 0.0052214978 -6.2441872e-05 -338.55593 0 2049400 -338.55593 -338.55593 0.0031405245 0.005180032 0.0054880728 -0.0012465313 -338.55593 0 2049500 -338.55593 -338.55593 -0.0032545726 -0.0041630692 -8.47257e-05 -0.0055159229 -338.55593 0 2049600 -338.55593 -338.55593 -0.00012497238 -1.7367664e-05 -0.00023431949 -0.00012322998 -338.55593 0 2049700 -338.55593 -338.55593 2.1693366e-07 1.6454458e-06 -8.528183e-07 -1.4182648e-07 -338.55593 0 2049775 -338.55593 -338.55593 -2.2526343e-08 -1.5390715e-08 -1.9722609e-08 -3.2465705e-08 -338.55593 0 Loop time of 53.8503 on 1 procs for 1365 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 = -338.549711738 -338.555927392 -338.555927392 Force two-norm initial, final = 1.19256 7.47894e-11 Force max component initial, final = 1.10142 3.85993e-11 Final line search alpha, max atom move = 1 3.85993e-11 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.141 | 49.141 | 49.141 | 0.0 | 91.25 Neigh | 1.3801 | 1.3801 | 1.3801 | 0.0 | 2.56 Comm | 1.0218 | 1.0218 | 1.0218 | 0.0 | 1.90 Output | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.00 Modify | 0.024126 | 0.024126 | 0.024126 | 0.0 | 0.04 Other | | 2.283 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76462 ave 76462 max 76462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76462 Ave neighs/atom = 659.155 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 : 2049775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049775 -338.69015 -338.69015 -169.47273 166.5695 200.09386 -875.08156 -338.69015 0 2049800 -338.69502 -338.69502 6.5568391 0.560571 -138.45265 157.5626 -338.69502 0 2049900 -338.69582 -338.69582 -22.221211 -33.507769 -10.233811 -22.922053 -338.69582 0 2050000 -338.69588 -338.69588 -0.62652426 -2.0516187 5.2336368 -5.0615909 -338.69588 0 2050100 -338.69588 -338.69588 2.1349538 2.0329876 1.8894221 2.4824518 -338.69588 0 2050200 -338.69588 -338.69588 -0.10075886 1.5506434 -1.2041588 -0.64876117 -338.69588 0 2050300 -338.69588 -338.69588 0.52335383 0.41665342 0.69898525 0.45442283 -338.69588 0 2050400 -338.69588 -338.69588 0.1571354 -0.85856155 -0.19816306 1.5281308 -338.69588 0 2050500 -338.69588 -338.69588 -0.11474662 0.18723924 0.071956577 -0.60343566 -338.69588 0 2050600 -338.69588 -338.69588 -0.0096392794 -0.026212038 -0.0030548114 0.00034901143 -338.69588 0 2050700 -338.69588 -338.69588 -0.038754009 -0.026175695 -0.051833299 -0.038253032 -338.69588 0 2050800 -338.69588 -338.69588 -0.045359585 -0.041151175 -0.041890742 -0.053036838 -338.69588 0 2050900 -338.69588 -338.69588 0.0042953897 -0.026628615 0.039369988 0.00014479592 -338.69588 0 2051000 -338.69588 -338.69588 5.6259118e-06 3.9140739e-06 4.9026212e-06 8.0610403e-06 -338.69588 0 2051002 -338.69588 -338.69588 1.9806989e-06 5.1890541e-05 -4.302719e-05 -2.9212545e-06 -338.69588 0 Loop time of 50.055 on 1 procs for 1227 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 = -338.690152982 -338.695880763 -338.695880763 Force two-norm initial, final = 1.12618 8.08698e-08 Force max component initial, final = 1.03983 6.16309e-08 Final line search alpha, max atom move = 1 6.16309e-08 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.36 | 44.36 | 44.36 | 0.0 | 88.62 Neigh | 2.5493 | 2.5493 | 2.5493 | 0.0 | 5.09 Comm | 0.84167 | 0.84167 | 0.84167 | 0.0 | 1.68 Output | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.00 Modify | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.05 Other | | 2.279 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76458 ave 76458 max 76458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76458 Ave neighs/atom = 659.121 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051002 -338.81787 -338.81787 -152.31979 82.53424 241.57662 -781.07024 -338.81787 0 2051100 -338.82252 -338.82252 -0.84545361 26.232128 -18.061784 -10.706705 -338.82252 0 2051200 -338.82257 -338.82257 -3.5133096 -8.6581256 -2.9789834 1.0971802 -338.82257 0 2051300 -338.82258 -338.82258 0.1997212 0.20653713 -2.5668663 2.9594928 -338.82258 0 2051400 -338.82259 -338.82259 -0.62317963 -1.169537 0.50460645 -1.2046083 -338.82259 0 2051500 -338.82259 -338.82259 0.43560715 0.18519507 0.53273641 0.58888998 -338.82259 0 2051600 -338.82259 -338.82259 -0.064366405 0.048311162 -0.20334131 -0.038069064 -338.82259 0 2051700 -338.82259 -338.82259 0.087047238 0.095517455 0.1315069 0.034117353 -338.82259 0 2051800 -338.82259 -338.82259 0.042049017 0.085885786 -0.018912649 0.059173913 -338.82259 0 2051900 -338.82259 -338.82259 0.0075827272 0.0082711208 0.0069270662 0.0075499947 -338.82259 0 2051979 -338.82259 -338.82259 0.00013671274 -0.00015104504 0.001705965 -0.0011447817 -338.82259 0 Loop time of 39.1677 on 1 procs for 977 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 = -338.817873112 -338.822585415 -338.822585415 Force two-norm initial, final = 1.01363 2.48475e-06 Force max component initial, final = 0.927869 2.02584e-06 Final line search alpha, max atom move = 1 2.02584e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.353 | 35.353 | 35.353 | 0.0 | 90.26 Neigh | 1.4332 | 1.4332 | 1.4332 | 0.0 | 3.66 Comm | 0.73655 | 0.73655 | 0.73655 | 0.0 | 1.88 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.019153 | 0.019153 | 0.019153 | 0.0 | 0.05 Other | | 1.625 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051979 -338.9256 -338.9256 -126.57556 -13.63862 282.24618 -648.33424 -338.9256 0 2052000 -338.92823 -338.92823 115.10919 116.75685 61.401769 167.16895 -338.92823 0 2052100 -338.92888 -338.92888 5.0348492 3.613289 -17.230107 28.721366 -338.92888 0 2052200 -338.92895 -338.92895 -1.4540461 -0.85817443 2.6907736 -6.1947374 -338.92895 0 2052300 -338.92895 -338.92895 -2.3738178 -2.4027525 -1.7026103 -3.0160906 -338.92895 0 2052400 -338.92895 -338.92895 1.6966535 4.3462682 0.054579245 0.68911291 -338.92895 0 2052500 -338.92895 -338.92895 0.26749385 -0.19340151 0.53647248 0.45941059 -338.92895 0 2052600 -338.92895 -338.92895 0.13665843 0.073027465 0.3758609 -0.038913076 -338.92895 0 2052662 -338.92895 -338.92895 -0.0065606531 0.080351867 -0.0038613013 -0.096172525 -338.92895 0 Loop time of 29.3903 on 1 procs for 683 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 = -338.925597712 -338.928952762 -338.928952762 Force two-norm initial, final = 0.87071 0.000155525 Force max component initial, final = 0.770007 0.000114249 Final line search alpha, max atom move = 1 0.000114249 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.387 | 24.387 | 24.387 | 0.0 | 82.98 Neigh | 3.0277 | 3.0277 | 3.0277 | 0.0 | 10.30 Comm | 0.73128 | 0.73128 | 0.73128 | 0.0 | 2.49 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 1.242 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 246 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052662 -339.00739 -339.00739 -97.556706 -122.71897 319.02369 -488.97483 -339.00739 0 2052700 -339.00926 -339.00926 4.4471294 5.5349356 2.6396119 5.1668408 -339.00926 0 2052800 -339.00937 -339.00937 -0.51947594 -1.2953983 -3.5662909 3.3032614 -339.00937 0 2052900 -339.00937 -339.00937 -0.46378765 -3.010905 -0.29121615 1.9107582 -339.00937 0 2053000 -339.00937 -339.00937 0.25946317 0.2445616 0.25296287 0.28086505 -339.00937 0 2053100 -339.00937 -339.00937 0.011554835 0.015539049 0.011287841 0.0078376166 -339.00937 0 2053200 -339.00937 -339.00937 0.032933902 0.027305139 0.032320321 0.039176246 -339.00937 0 2053300 -339.00937 -339.00937 0.0010295122 -0.0022903574 0.0103562 -0.0049773064 -339.00937 0 2053400 -339.00937 -339.00937 0.0009398889 0.00012019388 0.0055410226 -0.0028415498 -339.00937 0 2053500 -339.00937 -339.00937 0.0013442625 0.0016485049 0.00083143539 0.0015528473 -339.00937 0 2053542 -339.00937 -339.00937 -8.0556084e-05 -0.00038478497 -2.1934046e-05 0.00016505076 -339.00937 0 Loop time of 34.2789 on 1 procs for 880 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 = -339.007390947 -339.009371849 -339.009371849 Force two-norm initial, final = 0.729533 9.3531e-07 Force max component initial, final = 0.580633 4.56893e-07 Final line search alpha, max atom move = 1 4.56893e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 90.41 Neigh | 0.84017 | 0.84017 | 0.84017 | 0.0 | 2.45 Comm | 0.73237 | 0.73237 | 0.73237 | 0.0 | 2.14 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 0.01 Other | | 1.712 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053542 -339.0599 -339.0599 -60.688588 -226.40891 350.33925 -305.9961 -339.0599 0 2053600 -339.06078 -339.06078 -12.442124 -19.900868 0.65247093 -18.077976 -339.06078 0 2053700 -339.06081 -339.06081 0.33435494 1.4977545 -0.44858968 -0.046100032 -339.06081 0 2053800 -339.06081 -339.06081 -0.073702366 0.36675384 -0.55487636 -0.032984577 -339.06081 0 2053900 -339.06081 -339.06081 -0.024382796 0.0044969233 -0.050292072 -0.02735324 -339.06081 0 2054000 -339.06081 -339.06081 0.020664905 0.031509537 0.021142935 0.0093422433 -339.06081 0 2054083 -339.06081 -339.06081 0.0014874944 0.0024865261 0.010819249 -0.0088432918 -339.06081 0 Loop time of 20.1692 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.059899188 -339.060809483 -339.060809483 Force two-norm initial, final = 0.624445 2.21425e-05 Force max component initial, final = 0.415953 1.284e-05 Final line search alpha, max atom move = 1 1.284e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 91.42 Neigh | 0.56919 | 0.56919 | 0.56919 | 0.0 | 2.82 Comm | 0.42099 | 0.42099 | 0.42099 | 0.0 | 2.09 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.7377 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054083 -339.08322 -339.08322 -28.986492 -315.18996 367.98806 -139.75758 -339.08322 0 2054100 -339.0835 -339.0835 -4.6570169 -18.468695 -34.144661 38.642306 -339.0835 0 2054200 -339.08353 -339.08353 0.49601722 1.8332261 -0.39859352 0.053419056 -339.08353 0 2054300 -339.08353 -339.08353 0.51932562 0.14868504 0.077786491 1.3315053 -339.08353 0 2054400 -339.08353 -339.08353 -0.020500162 -0.45250484 0.069034584 0.32196977 -339.08353 0 2054500 -339.08353 -339.08353 0.075916237 0.12199521 0.09154334 0.014210161 -339.08353 0 2054600 -339.08353 -339.08353 -0.0025350364 -0.0018019475 -0.00040088108 -0.0054022804 -339.08353 0 2054700 -339.08353 -339.08353 0.00094169991 0.00021504407 0.0014730079 0.0011370478 -339.08353 0 2054777 -339.08353 -339.08353 -0.00054272019 -0.00078855635 -0.00046324212 -0.0003763621 -339.08353 0 Loop time of 25.3418 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.083219451 -339.083529707 -339.083529707 Force two-norm initial, final = 0.600929 1.51325e-06 Force max component initial, final = 0.436876 9.36434e-07 Final line search alpha, max atom move = 1 9.36434e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.401 | 23.401 | 23.401 | 0.0 | 92.34 Neigh | 0.24854 | 0.24854 | 0.24854 | 0.0 | 0.98 Comm | 0.58411 | 0.58411 | 0.58411 | 0.0 | 2.30 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.01 Other | | 1.106 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76742 ave 76742 max 76742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76742 Ave neighs/atom = 661.569 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 : 2054777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054777 -339.08073 -339.08073 3.1789467 -381.34452 373.92008 16.961272 -339.08073 0 2054800 -339.08092 -339.08092 1.0869968 2.0576266 -0.21782357 1.4211875 -339.08092 0 2054900 -339.08093 -339.08093 0.48986944 1.0347775 0.37017458 0.064656254 -339.08093 0 2055000 -339.08093 -339.08093 0.089405321 -0.38485146 0.63483249 0.018234927 -339.08093 0 2055100 -339.08093 -339.08093 -0.012616413 0.034961477 -0.11229043 0.039479719 -339.08093 0 2055200 -339.08093 -339.08093 0.0002995035 -0.0015086027 0.0010165641 0.0013905491 -339.08093 0 2055300 -339.08093 -339.08093 -0.00042475787 -0.00043404897 -0.0003988458 -0.00044137885 -339.08093 0 2055400 -339.08093 -339.08093 -1.6535452e-07 1.2927867e-06 8.0607412e-07 -2.5949243e-06 -339.08093 0 2055500 -339.08093 -339.08093 1.2411991e-07 2.7456423e-07 9.49824e-09 8.8297274e-08 -339.08093 0 2055527 -339.08093 -339.08093 1.964589e-08 -1.8819691e-08 -1.141287e-07 1.9188606e-07 -339.08093 0 Loop time of 27.1553 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.0807286 -339.080926208 -339.080926208 Force two-norm initial, final = 0.634544 2.73512e-10 Force max component initial, final = 0.452716 2.27802e-10 Final line search alpha, max atom move = 1 2.27802e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.23 | 25.23 | 25.23 | 0.0 | 92.91 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.49 Comm | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.72 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 1.323 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76838 ave 76838 max 76838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76838 Ave neighs/atom = 662.397 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 : 2055527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055527 -339.05836 -339.05836 26.021916 -416.64418 361.00953 133.70039 -339.05836 0 2055600 -339.05869 -339.05869 -2.2046325 -6.9684308 -6.1949374 6.5494705 -339.05869 0 2055700 -339.05869 -339.05869 4.0308532 5.195038 5.9816901 0.91583145 -339.05869 0 2055800 -339.05869 -339.05869 0.30238748 1.0469392 -0.60904233 0.46926557 -339.05869 0 2055900 -339.05869 -339.05869 -0.43439568 -0.65255778 -0.39082988 -0.25979937 -339.05869 0 2056000 -339.05869 -339.05869 0.015088908 -0.010113593 0.016769719 0.0386106 -339.05869 0 2056100 -339.05869 -339.05869 -0.0042282349 -0.039445992 -0.015011912 0.041773199 -339.05869 0 2056200 -339.05869 -339.05869 -0.0014951635 -0.0016370009 -0.0012493683 -0.0015991213 -339.05869 0 2056279 -339.05869 -339.05869 -0.00032260818 -0.00047034061 -0.00069812693 0.00020064299 -339.05869 0 Loop time of 27.769 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.058360377 -339.058692916 -339.058692916 Force two-norm initial, final = 0.675329 1.0337e-06 Force max component initial, final = 0.494631 8.28534e-07 Final line search alpha, max atom move = 1 8.28534e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.347 | 25.347 | 25.347 | 0.0 | 91.28 Neigh | 0.51158 | 0.51158 | 0.51158 | 0.0 | 1.84 Comm | 0.41116 | 0.41116 | 0.41116 | 0.0 | 1.48 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.01 Other | | 1.497 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76782 ave 76782 max 76782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76782 Ave neighs/atom = 661.914 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 : 2056279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056279 -339.02312 -339.02312 42.673704 -421.4159 336.78653 212.65048 -339.02312 0 2056300 -339.02359 -339.02359 7.5121662 1.5995206 12.677172 8.259806 -339.02359 0 2056400 -339.02365 -339.02365 1.2435346 1.0535606 3.3503394 -0.67329614 -339.02365 0 2056500 -339.02365 -339.02365 0.77644188 -0.076969645 0.64857905 1.7577162 -339.02365 0 2056600 -339.02365 -339.02365 0.46094822 0.58492101 0.97928636 -0.1813627 -339.02365 0 2056700 -339.02365 -339.02365 -0.027477298 -0.06993227 -0.026822522 0.014322898 -339.02365 0 2056800 -339.02365 -339.02365 0.0013538564 -0.0024620946 -0.006630014 0.013153678 -339.02365 0 2056900 -339.02365 -339.02365 -0.0026766192 0.0065559042 -0.00059220247 -0.013993559 -339.02365 0 2056974 -339.02365 -339.02365 -8.0895655e-05 0.00049907443 4.6905848e-05 -0.00078866724 -339.02365 0 Loop time of 25.415 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.023123118 -339.023650861 -339.023650861 Force two-norm initial, final = 0.692798 1.79634e-06 Force max component initial, final = 0.500314 9.36248e-07 Final line search alpha, max atom move = 1 9.36248e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.437 | 23.437 | 23.437 | 0.0 | 92.22 Neigh | 0.29907 | 0.29907 | 0.29907 | 0.0 | 1.18 Comm | 0.47513 | 0.47513 | 0.47513 | 0.0 | 1.87 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.01 Other | | 1.202 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 29 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 : 2056974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056974 -339.02943 -339.02943 -5.5963376 1.4250608 14.889504 -33.103578 -339.02943 0 2057000 -339.02943 -339.02943 -2.1828977 -3.3335683 -0.26009486 -2.9550299 -339.02943 0 2057100 -339.02944 -339.02944 0.85666594 0.72071549 0.51608688 1.3331955 -339.02944 0 2057200 -339.02944 -339.02944 -0.097365358 -0.19768249 -0.060913177 -0.03350041 -339.02944 0 2057300 -339.02944 -339.02944 -0.091608896 -0.040905226 -0.055657525 -0.17826394 -339.02944 0 2057400 -339.02944 -339.02944 -0.019660888 -0.045639209 -0.023606082 0.010262629 -339.02944 0 2057500 -339.02944 -339.02944 0.0038745633 0.0048377104 -0.0018070021 0.0085929816 -339.02944 0 2057551 -339.02944 -339.02944 0.001313114 0.0026839448 0.0015533169 -0.00029791981 -339.02944 0 Loop time of 20.9114 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.029425212 -339.02943533 -339.02943533 Force two-norm initial, final = 0.0449651 4.7776e-06 Force max component initial, final = 0.0393036 3.1866e-06 Final line search alpha, max atom move = 1 3.1866e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 93.58 Neigh | 0.068305 | 0.068305 | 0.068305 | 0.0 | 0.33 Comm | 0.47565 | 0.47565 | 0.47565 | 0.0 | 2.27 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 0.7969 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 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 : 2057551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057551 -338.98838 -338.98838 49.614645 -397.69585 299.31315 247.22663 -338.98838 0 2057600 -338.98897 -338.98897 -3.9624783 1.8165481 -2.2543461 -11.449637 -338.98897 0 2057700 -338.989 -338.989 -1.0766319 -2.0720018 -0.85390832 -0.30398567 -338.989 0 2057800 -338.989 -338.989 -0.078919991 -0.099974568 0.47421898 -0.61100439 -338.989 0 2057900 -338.989 -338.989 -0.53146795 -0.19193277 -0.8639591 -0.53851198 -338.989 0 2058000 -338.989 -338.989 -0.037184377 -0.032710282 -0.03067094 -0.048171909 -338.989 0 2058100 -338.989 -338.989 -0.0042377869 0.017965451 -0.0087817987 -0.021897013 -338.989 0 2058200 -338.989 -338.989 0.0034764608 0.00040076019 0.0016758944 0.0083527277 -338.989 0 2058300 -338.989 -338.989 -0.00074413629 -0.00082573762 -0.00084321931 -0.00056345194 -338.989 0 2058400 -338.989 -338.989 7.0147693e-07 9.0986218e-07 8.6465727e-07 3.2991135e-07 -338.989 0 2058500 -338.989 -338.989 7.055644e-09 4.2377987e-08 2.5903949e-08 -4.7115004e-08 -338.989 0 2058600 -338.989 -338.989 -1.0380032e-09 5.1419667e-09 -7.8589951e-10 -7.4700767e-09 -338.989 0 2058611 -338.989 -338.989 1.1289018e-09 -2.669598e-12 -3.1333479e-09 6.5227228e-09 -338.989 0 Loop time of 38.5195 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.988383036 -338.988998735 -338.988998735 Force two-norm initial, final = 0.665858 9.88135e-12 Force max component initial, final = 0.472176 7.74361e-12 Final line search alpha, max atom move = 1 7.74361e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.542 | 35.542 | 35.542 | 0.0 | 92.27 Neigh | 0.30816 | 0.30816 | 0.30816 | 0.0 | 0.80 Comm | 0.63047 | 0.63047 | 0.63047 | 0.0 | 1.64 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0027153 | 0.0027153 | 0.0027153 | 0.0 | 0.01 Other | | 2.036 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058611 -338.94823 -338.94823 51.901925 -345.04083 250.56469 250.18191 -338.94823 0 2058700 -338.9488 -338.9488 -13.924327 -9.7870994 -9.749773 -22.236108 -338.9488 0 2058800 -338.9488 -338.9488 0.51113661 0.21296423 0.98338862 0.33705696 -338.9488 0 2058900 -338.9488 -338.9488 -0.11499934 -0.37469538 -0.08749728 0.11719464 -338.9488 0 2059000 -338.9488 -338.9488 -0.034133683 -0.070379453 -0.013811346 -0.01821025 -338.9488 0 2059100 -338.9488 -338.9488 -0.0064032232 -0.0082128412 -0.012952477 0.0019556485 -338.9488 0 2059200 -338.9488 -338.9488 0.00049433736 -0.00035092283 7.1334259e-06 0.0018268015 -338.9488 0 2059214 -338.9488 -338.9488 0.00028310887 -1.3222227e-05 0.00016144769 0.00070110116 -338.9488 0 Loop time of 22.3867 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.94823205 -338.948798861 -338.948798861 Force two-norm initial, final = 0.593696 1.32389e-06 Force max component initial, final = 0.409693 8.32398e-07 Final line search alpha, max atom move = 1 8.32398e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 90.61 Neigh | 0.49669 | 0.49669 | 0.49669 | 0.0 | 2.22 Comm | 0.54234 | 0.54234 | 0.54234 | 0.0 | 2.42 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.01 Other | | 1.062 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059214 -338.91358 -338.91358 42.973285 -278.32649 192.33375 214.9126 -338.91358 0 2059300 -338.91398 -338.91398 -6.4833252 -5.283405 -5.9784018 -8.1881688 -338.91398 0 2059400 -338.91399 -338.91399 1.89489 1.8232536 2.3660543 1.4953619 -338.91399 0 2059500 -338.91399 -338.91399 0.95933872 0.39580994 1.7159539 0.76625234 -338.91399 0 2059600 -338.91399 -338.91399 -0.083999507 -0.22921218 0.24251083 -0.26529717 -338.91399 0 2059700 -338.91399 -338.91399 -0.062684249 -0.05160661 -0.079073911 -0.057372227 -338.91399 0 2059780 -338.91399 -338.91399 0.023618753 0.033711986 0.0096829566 0.027461317 -338.91399 0 Loop time of 20.9199 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 = -338.913578973 -338.91398695 -338.91398695 Force two-norm initial, final = 0.482072 5.36419e-05 Force max component initial, final = 0.330501 4.00437e-05 Final line search alpha, max atom move = 1 4.00437e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 91.49 Neigh | 0.45098 | 0.45098 | 0.45098 | 0.0 | 2.16 Comm | 0.38144 | 0.38144 | 0.38144 | 0.0 | 1.82 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.10 Other | | 0.9251 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059780 -338.88818 -338.88818 33.311515 -192.36486 132.13871 160.16069 -338.88818 0 2059800 -338.88837 -338.88837 3.5208265 13.472989 -8.8277434 5.9172342 -338.88837 0 2059900 -338.8884 -338.8884 -0.4934474 0.35411517 -1.207704 -0.62675342 -338.8884 0 2060000 -338.8884 -338.8884 0.83552113 1.5542864 0.35841252 0.59386446 -338.8884 0 2060100 -338.8884 -338.8884 -0.47745112 0.089992163 -1.2239744 -0.29837115 -338.8884 0 2060200 -338.8884 -338.8884 -0.065899171 -0.035107787 -0.043742828 -0.1188469 -338.8884 0 2060300 -338.8884 -338.8884 0.050662684 0.073124791 0.052536192 0.026327069 -338.8884 0 2060400 -338.8884 -338.8884 -0.0040108385 -0.022061442 0.00049241881 0.0095365073 -338.8884 0 2060500 -338.8884 -338.8884 6.226906e-05 -0.010503063 0.0090507034 0.0016391666 -338.8884 0 2060600 -338.8884 -338.8884 -1.0478371e-06 3.6161261e-06 1.0014971e-05 -1.6774608e-05 -338.8884 0 2060700 -338.8884 -338.8884 -7.8898255e-09 -5.0444057e-09 1.5178192e-08 -3.3803263e-08 -338.8884 0 2060785 -338.8884 -338.8884 -2.4556329e-09 8.883797e-09 -1.4881912e-08 -1.3687839e-09 -338.8884 0 Loop time of 36.7147 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888182481 -338.888401063 -338.888401063 Force two-norm initial, final = 0.340835 2.6738e-11 Force max component initial, final = 0.228439 1.76715e-11 Final line search alpha, max atom move = 1 1.76715e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.127 | 34.127 | 34.127 | 0.0 | 92.95 Neigh | 0.26917 | 0.26917 | 0.26917 | 0.0 | 0.73 Comm | 0.79588 | 0.79588 | 0.79588 | 0.0 | 2.17 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0026131 | 0.0026131 | 0.0026131 | 0.0 | 0.01 Other | | 1.52 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 2060785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060785 -338.87453 -338.87453 18.024239 -99.901331 68.090694 85.883354 -338.87453 0 2060800 -338.87458 -338.87458 0.049561038 1.5635151 3.7794034 -5.1942353 -338.87458 0 2060900 -338.87459 -338.87459 0.69271903 5.802075 -0.33951879 -3.3843991 -338.87459 0 2061000 -338.87459 -338.87459 0.30041276 -0.28663263 0.62568509 0.56218581 -338.87459 0 2061100 -338.87459 -338.87459 0.28839434 0.73804588 -0.83426251 0.96139965 -338.87459 0 2061200 -338.87459 -338.87459 -0.0066918753 0.0030519017 -0.020082377 -0.0030451507 -338.87459 0 2061300 -338.87459 -338.87459 -0.013776318 -0.02372658 -0.018262571 0.00066019515 -338.87459 0 2061400 -338.87459 -338.87459 -0.022176631 -0.029208121 -0.026030557 -0.011291215 -338.87459 0 2061500 -338.87459 -338.87459 -0.0027529592 -0.0031447001 -0.0027348119 -0.0023793654 -338.87459 0 2061600 -338.87459 -338.87459 -2.332926e-05 -4.2146795e-06 -4.4411655e-05 -2.1361447e-05 -338.87459 0 2061700 -338.87459 -338.87459 -1.9456588e-06 -3.1801664e-06 -9.993792e-07 -1.6574309e-06 -338.87459 0 2061725 -338.87459 -338.87459 3.043555e-08 2.3335332e-08 4.0228239e-08 2.7743079e-08 -338.87459 0 Loop time of 34.1502 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874528372 -338.874593505 -338.874593505 Force two-norm initial, final = 0.178827 9.37561e-11 Force max component initial, final = 0.118641 4.77728e-11 Final line search alpha, max atom move = 1 4.77728e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.721 | 31.721 | 31.721 | 0.0 | 92.89 Neigh | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.48 Comm | 0.58561 | 0.58561 | 0.58561 | 0.0 | 1.71 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.07 Other | | 1.655 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061725 -338.87385 -338.87385 0.72816594 -5.4957813 3.4913963 4.1888828 -338.87385 0 2061800 -338.87386 -338.87386 0.27566162 0.25844032 0.2076346 0.36090994 -338.87386 0 2061900 -338.87386 -338.87386 0.036313903 0.40109804 -0.028026547 -0.26412979 -338.87386 0 2062000 -338.87386 -338.87386 -0.042014168 -0.34405319 0.13687779 0.081132895 -338.87386 0 2062080 -338.87386 -338.87386 0.030562741 0.035153374 0.022361591 0.034173257 -338.87386 0 Loop time of 12.8494 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 = -338.873851237 -338.873855468 -338.873855468 Force two-norm initial, final = 0.0123586 9.05536e-05 Force max component initial, final = 0.00652686 4.17488e-05 Final line search alpha, max atom move = 1 4.17488e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.031 | 12.031 | 12.031 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21831 | 0.21831 | 0.21831 | 0.0 | 1.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.5987 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 2062080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062080 -338.88621 -338.88621 -16.590317 90.730233 -63.890005 -76.611179 -338.88621 0 2062100 -338.88626 -338.88626 -2.4841072 0.71465471 -4.481584 -3.6853923 -338.88626 0 2062200 -338.88627 -338.88627 -0.33094914 -0.44696509 -0.17960006 -0.36628226 -338.88627 0 2062300 -338.88627 -338.88627 0.23861978 -0.068159365 0.14449956 0.63951913 -338.88627 0 2062400 -338.88627 -338.88627 0.10552425 0.1099619 0.17980523 0.026805607 -338.88627 0 2062500 -338.88627 -338.88627 0.010988693 -0.022925767 0.018731596 0.03716025 -338.88627 0 2062600 -338.88627 -338.88627 0.0014568519 0.0013076116 0.0083863021 -0.005323358 -338.88627 0 2062700 -338.88627 -338.88627 -0.0080003665 -0.00079981649 -0.0084869414 -0.014714342 -338.88627 0 2062800 -338.88627 -338.88627 0.00074933092 0.0013916853 -0.00026186463 0.0011181721 -338.88627 0 2062900 -338.88627 -338.88627 3.7440319e-08 -1.5278568e-07 8.157494e-07 -5.5064276e-07 -338.88627 0 2062915 -338.88627 -338.88627 -4.5575162e-08 8.6150066e-08 -1.9797628e-07 -2.4899268e-08 -338.88627 0 Loop time of 30.4119 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886213253 -338.886267172 -338.886267172 Force two-norm initial, final = 0.16262 2.65756e-10 Force max component initial, final = 0.107752 2.35126e-10 Final line search alpha, max atom move = 1 2.35126e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.265 | 28.265 | 28.265 | 0.0 | 92.94 Neigh | 0.22191 | 0.22191 | 0.22191 | 0.0 | 0.73 Comm | 0.52978 | 0.52978 | 0.52978 | 0.0 | 1.74 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.038805 | 0.038805 | 0.038805 | 0.0 | 0.13 Other | | 1.356 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 2062915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062915 -338.9105 -338.9105 -31.652714 180.02175 -125.14233 -149.83756 -338.9105 0 2063000 -338.91069 -338.91069 -0.57293338 2.0028066 -8.8688021 5.1471953 -338.91069 0 2063100 -338.91069 -338.91069 1.1834705 0.35192082 0.47049745 2.7279932 -338.91069 0 2063200 -338.91069 -338.91069 0.50063276 0.2215911 -0.24962684 1.529934 -338.91069 0 2063300 -338.91069 -338.91069 -0.029231276 -0.10208679 -0.033884967 0.048277928 -338.91069 0 2063400 -338.91069 -338.91069 -0.038657187 -0.058605522 -0.033466243 -0.023899795 -338.91069 0 2063500 -338.91069 -338.91069 0.0087168497 0.041583309 -0.0073916204 -0.0080411398 -338.91069 0 2063600 -338.91069 -338.91069 0.0020450145 0.0021972885 0.0019387091 0.001999046 -338.91069 0 2063700 -338.91069 -338.91069 3.4561237e-06 3.7065682e-06 3.7775278e-06 2.884275e-06 -338.91069 0 2063733 -338.91069 -338.91069 7.6914401e-08 6.0726936e-08 9.0952155e-08 7.9064111e-08 -338.91069 0 Loop time of 30.1456 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.910497736 -338.910694739 -338.910694739 Force two-norm initial, final = 0.319857 2.35019e-10 Force max component initial, final = 0.213791 1.0802e-10 Final line search alpha, max atom move = 1 1.0802e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.674 | 27.674 | 27.674 | 0.0 | 91.80 Neigh | 0.41158 | 0.41158 | 0.41158 | 0.0 | 1.37 Comm | 0.47933 | 0.47933 | 0.47933 | 0.0 | 1.59 Output | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.07 Modify | 0.0021305 | 0.0021305 | 0.0021305 | 0.0 | 0.01 Other | | 1.558 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 2063733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063733 -338.94431 -338.94431 -43.020719 264.08088 -186.53538 -206.60765 -338.94431 0 2063800 -338.94468 -338.94468 11.32266 18.992278 11.757187 3.2185159 -338.94468 0 2063900 -338.94469 -338.94469 0.008192557 0.13555247 -0.19226801 0.081293212 -338.94469 0 2064000 -338.94469 -338.94469 -0.01360141 -0.041891591 -0.04430198 0.04538934 -338.94469 0 2064100 -338.94469 -338.94469 0.00019670971 0.019363317 -0.014490841 -0.0042823465 -338.94469 0 2064186 -338.94469 -338.94469 3.4230955e-05 3.4483414e-05 3.3963949e-05 3.4245501e-05 -338.94469 0 Loop time of 17.1704 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.944305098 -338.944688921 -338.944688921 Force two-norm initial, final = 0.461533 1.09885e-07 Force max component initial, final = 0.313605 4.0938e-08 Final line search alpha, max atom move = 1 4.0938e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 89.89 Neigh | 0.66635 | 0.66635 | 0.66635 | 0.0 | 3.88 Comm | 0.37502 | 0.37502 | 0.37502 | 0.0 | 2.18 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.13 Other | | 0.6727 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064186 -338.98396 -338.98396 -49.613599 332.27803 -240.48122 -240.6376 -338.98396 0 2064200 -338.9844 -338.9844 2.5079416 -26.267387 -6.1036069 39.894818 -338.9844 0 2064300 -338.98449 -338.98449 0.23159641 -6.5506515 1.7573177 5.488123 -338.98449 0 2064400 -338.9845 -338.9845 0.21354551 -0.30064734 0.51406945 0.42721441 -338.9845 0 2064500 -338.9845 -338.9845 -0.91043168 -0.62178371 -1.6620973 -0.44741406 -338.9845 0 2064600 -338.9845 -338.9845 0.065478902 0.0029087668 0.157376 0.036151933 -338.9845 0 2064700 -338.9845 -338.9845 0.00020234971 -0.0051837395 0.010465439 -0.0046746502 -338.9845 0 2064709 -338.9845 -338.9845 -0.00032627676 -0.0024774447 -0.00084738938 0.0023460038 -338.9845 0 Loop time of 19.9956 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.983960468 -338.984500949 -338.984500949 Force two-norm initial, final = 0.571146 6.59992e-06 Force max component initial, final = 0.394567 2.94077e-06 Final line search alpha, max atom move = 1 2.94077e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.015 | 18.015 | 18.015 | 0.0 | 90.10 Neigh | 0.81967 | 0.81967 | 0.81967 | 0.0 | 4.10 Comm | 0.39318 | 0.39318 | 0.39318 | 0.0 | 1.97 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.7657 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 2064709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064709 -339.02446 -339.02446 -50.671067 383.10461 -291.06975 -244.04805 -339.02446 0 2064800 -339.02505 -339.02505 -0.58179862 -1.5968235 -2.446676 2.2981037 -339.02505 0 2064900 -339.02506 -339.02506 1.2875006 2.6752426 1.3266256 -0.13936632 -339.02506 0 2065000 -339.02506 -339.02506 0.096591916 0.38699989 -0.20633196 0.10910782 -339.02506 0 2065100 -339.02506 -339.02506 -0.050688212 0.17106048 -0.032023126 -0.29110199 -339.02506 0 2065200 -339.02506 -339.02506 -0.023309832 -0.037528894 -0.0077485457 -0.024652055 -339.02506 0 2065300 -339.02506 -339.02506 0.008094554 -0.010094959 -0.010114993 0.044493614 -339.02506 0 2065400 -339.02506 -339.02506 -0.00012381993 0.00018237336 -4.820094e-05 -0.00050563221 -339.02506 0 2065500 -339.02506 -339.02506 8.256195e-09 2.4661257e-08 -1.3132708e-08 1.3240037e-08 -339.02506 0 2065600 -339.02506 -339.02506 -9.2191324e-09 -1.4960431e-08 4.1093345e-09 -1.6806301e-08 -339.02506 0 2065607 -339.02506 -339.02506 2.2085436e-09 1.4368399e-08 9.8234345e-09 -1.7566203e-08 -339.02506 0 Loop time of 33.6829 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.024458376 -339.025059254 -339.025059254 Force two-norm initial, final = 0.646479 3.1094e-11 Force max component initial, final = 0.454891 2.08596e-11 Final line search alpha, max atom move = 1 2.08596e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.706 | 30.706 | 30.706 | 0.0 | 91.16 Neigh | 0.89075 | 0.89075 | 0.89075 | 0.0 | 2.64 Comm | 0.74145 | 0.74145 | 0.74145 | 0.0 | 2.20 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.018683 | 0.018683 | 0.018683 | 0.0 | 0.06 Other | | 1.326 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 2065607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065607 -339.05966 -339.05966 -42.136333 412.43064 -329.87526 -208.96438 -339.05966 0 2065700 -339.06017 -339.06017 0.23465025 0.40789472 1.4836447 -1.1875887 -339.06017 0 2065800 -339.06018 -339.06018 -0.12093398 -1.7716044 2.1171936 -0.7083911 -339.06018 0 2065900 -339.06018 -339.06018 0.100555 0.099732085 0.054873343 0.14705956 -339.06018 0 2065938 -339.06018 -339.06018 0.020853272 0.041728289 -0.020336816 0.041168344 -339.06018 0 Loop time of 12.7912 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.059660403 -339.06017862 -339.06017862 Force two-norm initial, final = 0.678562 8.13079e-05 Force max component initial, final = 0.489672 4.95202e-05 Final line search alpha, max atom move = 1 4.95202e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 88.97 Neigh | 0.6156 | 0.6156 | 0.6156 | 0.0 | 4.81 Comm | 0.25082 | 0.25082 | 0.25082 | 0.0 | 1.96 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.544 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065938 -339.08263 -339.08263 -25.744919 413.43719 -357.82149 -132.85045 -339.08263 0 2066000 -339.08295 -339.08295 9.6072636 9.041106 0.28578435 19.494901 -339.08295 0 2066100 -339.08296 -339.08296 0.57521138 2.9244454 -1.5494915 0.35068027 -339.08296 0 2066200 -339.08296 -339.08296 0.34659301 1.8728281 -0.6407504 -0.19229862 -339.08296 0 2066300 -339.08296 -339.08296 0.16398215 0.29205874 0.35005774 -0.15017005 -339.08296 0 2066400 -339.08296 -339.08296 0.22412173 0.27246695 0.27693226 0.12296597 -339.08296 0 2066500 -339.08296 -339.08296 -0.017751294 0.00816621 -0.018239009 -0.043181084 -339.08296 0 2066600 -339.08296 -339.08296 -0.0049097896 -0.0044639964 -0.0018001311 -0.0084652414 -339.08296 0 2066700 -339.08296 -339.08296 0.00029104837 0.00074613988 0.00066673561 -0.00053973037 -339.08296 0 2066800 -339.08296 -339.08296 -7.8098447e-09 -9.8244159e-09 -3.8910497e-08 2.5305379e-08 -339.08296 0 2066806 -339.08296 -339.08296 -2.8819106e-08 -2.9853911e-08 -3.0799156e-08 -2.580425e-08 -339.08296 0 Loop time of 32.1669 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.082628202 -339.082962089 -339.082962089 Force two-norm initial, final = 0.669891 8.05195e-11 Force max component initial, final = 0.490837 3.6577e-11 Final line search alpha, max atom move = 1 3.6577e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.637 | 29.637 | 29.637 | 0.0 | 92.13 Neigh | 0.35909 | 0.35909 | 0.35909 | 0.0 | 1.12 Comm | 0.74881 | 0.74881 | 0.74881 | 0.0 | 2.33 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.06 Other | | 1.403 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066806 -339.08634 -339.08634 -2.5616627 384.11729 -374.21577 -17.586508 -339.08634 0 2066900 -339.08653 -339.08653 2.3462483 1.3599964 3.7948414 1.8839071 -339.08653 0 2067000 -339.08653 -339.08653 -0.058131634 -0.43993585 -0.71324738 0.97878832 -339.08653 0 2067100 -339.08653 -339.08653 -0.089584719 -0.44333672 -0.44985576 0.62443832 -339.08653 0 2067200 -339.08653 -339.08653 -0.1709436 -0.1695857 -0.11317646 -0.23006865 -339.08653 0 2067300 -339.08653 -339.08653 0.020608192 -0.037817046 0.17466315 -0.075021528 -339.08653 0 2067400 -339.08653 -339.08653 0.00024338696 -0.00040082085 -0.0029981887 0.0041291705 -339.08653 0 2067500 -339.08653 -339.08653 -4.2938696e-05 -0.00097794161 -0.00029370076 0.0011428263 -339.08653 0 2067541 -339.08653 -339.08653 -4.654959e-05 -0.0010493511 0.00096830376 -5.8601387e-05 -339.08653 0 Loop time of 27.1008 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.086342363 -339.086531569 -339.086531569 Force two-norm initial, final = 0.637176 1.89778e-06 Force max component initial, final = 0.456012 1.24524e-06 Final line search alpha, max atom move = 1 1.24524e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.314 | 25.314 | 25.314 | 0.0 | 93.41 Neigh | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.40 Comm | 0.54285 | 0.54285 | 0.54285 | 0.0 | 2.00 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.08 Other | | 1.112 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067541 -339.06481 -339.06481 28.028902 326.67328 -377.27924 134.69266 -339.06481 0 2067600 -339.0651 -339.0651 -6.1690695 -9.5099196 -4.3255944 -4.6716946 -339.0651 0 2067700 -339.06511 -339.06511 -0.48954262 -0.063988896 0.96013704 -2.364776 -339.06511 0 2067800 -339.06511 -339.06511 -0.96129687 0.089513448 -3.1321849 0.15878081 -339.06511 0 2067900 -339.06511 -339.06511 0.043360936 0.18245397 0.066932135 -0.11930329 -339.06511 0 2068000 -339.06511 -339.06511 -0.043968365 -0.34034473 -0.07126406 0.2797037 -339.06511 0 2068100 -339.06511 -339.06511 -0.21892958 0.052667606 -0.33770406 -0.37175229 -339.06511 0 2068200 -339.06511 -339.06511 0.04168829 0.20672155 0.038050142 -0.11970683 -339.06511 0 2068300 -339.06511 -339.06511 0.019486537 0.029059293 0.010384037 0.01901628 -339.06511 0 2068400 -339.06511 -339.06511 0.00019140198 0.000291846 0.00030335612 -2.0996173e-05 -339.06511 0 2068489 -339.06511 -339.06511 1.0307579e-07 7.5601673e-07 4.4982981e-07 -8.9661917e-07 -339.06511 0 Loop time of 34.8191 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.064809026 -339.065112457 -339.065112457 Force two-norm initial, final = 0.615729 1.88406e-09 Force max component initial, final = 0.447885 1.06436e-09 Final line search alpha, max atom move = 1 1.06436e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.155 | 32.155 | 32.155 | 0.0 | 92.35 Neigh | 0.33241 | 0.33241 | 0.33241 | 0.0 | 0.95 Comm | 0.52587 | 0.52587 | 0.52587 | 0.0 | 1.51 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 0.01 Other | | 1.803 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76530 ave 76530 max 76530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76530 Ave neighs/atom = 659.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068489 -339.01425 -339.01425 63.318644 244.12934 -365.2421 311.06869 -339.01425 0 2068500 -339.01496 -339.01496 10.478094 27.222444 -14.095542 18.307381 -339.01496 0 2068600 -339.01513 -339.01513 1.5425128 0.97980573 0.21972962 3.4280032 -339.01513 0 2068700 -339.01513 -339.01513 -0.024868915 0.18667799 -0.16300929 -0.098275444 -339.01513 0 2068800 -339.01513 -339.01513 0.15920676 0.3466395 0.11348528 0.017495495 -339.01513 0 2068900 -339.01513 -339.01513 -0.027011652 -0.038995512 0.029603845 -0.071643289 -339.01513 0 2068949 -339.01513 -339.01513 0.0147331 0.0017945777 0.011571051 0.030833671 -339.01513 0 Loop time of 17.5085 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.014248195 -339.015133136 -339.015133136 Force two-norm initial, final = 0.649036 4.2515e-05 Force max component initial, final = 0.433611 3.66003e-05 Final line search alpha, max atom move = 1 3.66003e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.896 | 15.896 | 15.896 | 0.0 | 90.79 Neigh | 0.51999 | 0.51999 | 0.51999 | 0.0 | 2.97 Comm | 0.29808 | 0.29808 | 0.29808 | 0.0 | 1.70 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.01 Other | | 0.7928 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76542 ave 76542 max 76542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76542 Ave neighs/atom = 659.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068949 -338.93414 -338.93414 99.00884 138.57175 -339.1464 497.60117 -338.93414 0 2069000 -338.93604 -338.93604 -19.432063 -41.635191 36.641188 -53.302187 -338.93604 0 2069100 -338.93612 -338.93612 1.1300259 -2.4352829 3.9455096 1.8798511 -338.93612 0 2069200 -338.93613 -338.93613 -0.4154333 1.855415 -1.8080231 -1.2936918 -338.93613 0 2069300 -338.93613 -338.93613 0.36202708 0.31896406 0.48692526 0.28019193 -338.93613 0 2069400 -338.93613 -338.93613 0.072738247 0.13643701 0.11531363 -0.033535905 -338.93613 0 2069500 -338.93613 -338.93613 0.02078973 0.01156139 0.056101876 -0.0052940756 -338.93613 0 2069585 -338.93613 -338.93613 0.0010845607 0.0054107088 0.0048914313 -0.007048458 -338.93613 0 Loop time of 24.4434 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.934143797 -338.936125884 -338.936125884 Force two-norm initial, final = 0.755299 1.38665e-05 Force max component initial, final = 0.590786 8.36685e-06 Final line search alpha, max atom move = 1 8.36685e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.087 | 22.087 | 22.087 | 0.0 | 90.36 Neigh | 1.0179 | 1.0179 | 1.0179 | 0.0 | 4.16 Comm | 0.48101 | 0.48101 | 0.48101 | 0.0 | 1.97 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.01 Other | | 0.8552 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76558 ave 76558 max 76558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76558 Ave neighs/atom = 659.983 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 : 2069585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069585 -338.82748 -338.82748 133.64688 27.731173 -303.56038 676.76986 -338.82748 0 2069600 -338.8303 -338.8303 121.0879 60.89913 66.040377 236.3242 -338.8303 0 2069700 -338.83091 -338.83091 3.4476523 4.8404189 2.8934592 2.6090787 -338.83091 0 2069800 -338.83093 -338.83093 -0.1236723 0.69174666 0.69632487 -1.7590884 -338.83093 0 2069900 -338.83093 -338.83093 0.27802807 0.42954976 0.97117174 -0.5666373 -338.83093 0 2070000 -338.83093 -338.83093 -0.0069565454 0.028366214 0.03344631 -0.08268216 -338.83093 0 2070100 -338.83093 -338.83093 -0.02554521 0.001394392 0.029315614 -0.10734564 -338.83093 0 2070200 -338.83093 -338.83093 -0.0042870116 0.0053424123 -0.0074842651 -0.010719182 -338.83093 0 2070300 -338.83093 -338.83093 0.00048460711 0.012204508 -0.010324923 -0.00042576332 -338.83093 0 2070400 -338.83093 -338.83093 1.1257428e-05 2.0051954e-05 2.3415039e-06 1.1378825e-05 -338.83093 0 2070430 -338.83093 -338.83093 2.4871155e-08 -7.8774005e-08 1.6923472e-07 -1.584725e-08 -338.83093 0 Loop time of 32.1089 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.827484465 -338.830926824 -338.830926824 Force two-norm initial, final = 0.913843 1.79073e-09 Force max component initial, final = 0.803613 4.59273e-10 Final line search alpha, max atom move = 1 4.59273e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.838 | 28.838 | 28.838 | 0.0 | 89.81 Neigh | 1.1233 | 1.1233 | 1.1233 | 0.0 | 3.50 Comm | 0.66343 | 0.66343 | 0.66343 | 0.0 | 2.07 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.13 Other | | 1.441 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76498 ave 76498 max 76498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76498 Ave neighs/atom = 659.466 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 : 2070430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070430 -338.70009 -338.70009 162.17427 -77.055998 -262.37971 825.95851 -338.70009 0 2070500 -338.7049 -338.7049 17.801432 18.070331 25.524638 9.8093272 -338.7049 0 2070600 -338.705 -338.705 2.1538644 3.2845915 0.57679786 2.6002039 -338.705 0 2070700 -338.705 -338.705 -0.11560057 -0.68978311 -1.1071667 1.4501481 -338.705 0 2070800 -338.705 -338.705 -0.23150784 -0.42123593 0.17632238 -0.44960996 -338.705 0 2070900 -338.705 -338.705 0.002586972 0.024930967 0.0029506021 -0.020120653 -338.705 0 2071000 -338.705 -338.705 -0.029278747 -0.015882871 -0.03976349 -0.03218988 -338.705 0 2071100 -338.705 -338.705 -0.00023185618 -0.00042404913 -0.0014022856 0.0011307662 -338.705 0 2071117 -338.705 -338.705 0.00031551592 -0.00029882818 -0.00024119906 0.001486575 -338.705 0 Loop time of 26.1988 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.700090352 -338.705004003 -338.705004003 Force two-norm initial, final = 1.07382 2.07581e-06 Force max component initial, final = 0.980944 1.76506e-06 Final line search alpha, max atom move = 1 1.76506e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.868 | 23.868 | 23.868 | 0.0 | 91.10 Neigh | 0.73775 | 0.73775 | 0.73775 | 0.0 | 2.82 Comm | 0.41935 | 0.41935 | 0.41935 | 0.0 | 1.60 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 1.172 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 2071117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071117 -338.55933 -338.55933 183.0382 -167.87852 -219.44768 936.4408 -338.55933 0 2071200 -338.56522 -338.56522 1.9548588 -37.172093 16.678406 26.358264 -338.56522 0 2071300 -338.56538 -338.56538 -1.7070264 -3.7429752 1.026495 -2.4045991 -338.56538 0 2071400 -338.56538 -338.56538 -0.95484277 1.0192296 -0.62867682 -3.2550811 -338.56538 0 2071500 -338.56538 -338.56538 0.1927985 -0.10452837 0.12986559 0.55305829 -338.56538 0 2071600 -338.56538 -338.56538 0.019770965 0.010675504 0.032449133 0.016188258 -338.56538 0 2071700 -338.56538 -338.56538 0.0061219879 -0.0025420993 0.021714034 -0.00080597122 -338.56538 0 2071800 -338.56538 -338.56538 0.0038127025 -0.00076503668 0.012515855 -0.00031271098 -338.56538 0 2071823 -338.56538 -338.56538 -0.00075797094 -0.0022694476 0.0001231571 -0.00012762232 -338.56538 0 Loop time of 27.5623 on 1 procs for 706 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 = -338.559329981 -338.565384337 -338.565384337 Force two-norm initial, final = 1.20512 7.57372e-06 Force max component initial, final = 1.11241 2.69716e-06 Final line search alpha, max atom move = 1 2.69716e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.765 | 24.765 | 24.765 | 0.0 | 89.85 Neigh | 1.0087 | 1.0087 | 1.0087 | 0.0 | 3.66 Comm | 0.53787 | 0.53787 | 0.53787 | 0.0 | 1.95 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.08 Other | | 1.228 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76474 ave 76474 max 76474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76474 Ave neighs/atom = 659.259 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 : 2071823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071823 -338.41287 -338.41287 191.86198 -241.62794 -180.05506 997.26893 -338.41287 0 2071900 -338.41936 -338.41936 30.983548 2.2904452 30.4311 60.229098 -338.41936 0 2072000 -338.41947 -338.41947 0.59850674 7.2259772 -5.4345859 0.0041288904 -338.41947 0 2072100 -338.41949 -338.41949 -0.94434962 0.99351794 0.94972165 -4.7762885 -338.41949 0 2072200 -338.41949 -338.41949 0.43776292 -0.34313305 3.8033627 -2.1469409 -338.41949 0 2072300 -338.41949 -338.41949 0.33503088 0.45893218 0.35575075 0.19040972 -338.41949 0 2072400 -338.41949 -338.41949 0.27471297 0.17388395 0.2326944 0.41756056 -338.41949 0 2072500 -338.41949 -338.41949 0.037620488 0.059481365 0.1566471 -0.103267 -338.41949 0 2072537 -338.41949 -338.41949 -0.032947848 -0.018509363 -0.044000371 -0.036333809 -338.41949 0 Loop time of 29.6429 on 1 procs for 714 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 = -338.412871862 -338.419491504 -338.419491504 Force two-norm initial, final = 1.28503 0.000101183 Force max component initial, final = 1.185 5.22997e-05 Final line search alpha, max atom move = 1 5.22997e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.955 | 25.955 | 25.955 | 0.0 | 87.56 Neigh | 1.8192 | 1.8192 | 1.8192 | 0.0 | 6.14 Comm | 0.63494 | 0.63494 | 0.63494 | 0.0 | 2.14 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 1.231 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76442 ave 76442 max 76442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76442 Ave neighs/atom = 658.983 Neighbor list builds = 145 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 : 2072537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072537 -338.26769 -338.26769 190.89406 -288.23013 -146.27279 1007.1851 -338.26769 0 2072600 -338.27411 -338.27411 -3.8976175 4.3738961 -5.0443255 -11.022423 -338.27411 0 2072700 -338.27426 -338.27426 -0.59720259 1.8896108 0.45412252 -4.1353411 -338.27426 0 2072800 -338.27426 -338.27426 2.1340563 2.8773422 2.4700529 1.0547738 -338.27426 0 2072900 -338.27426 -338.27426 0.34044929 0.35799681 0.47176291 0.19158815 -338.27426 0 2073000 -338.27426 -338.27426 0.075223412 -0.053465012 0.23920105 0.039934201 -338.27426 0 2073100 -338.27426 -338.27426 -0.00022347673 0.002290116 -0.00092637046 -0.0020341757 -338.27426 0 2073200 -338.27426 -338.27426 0.00010409857 -0.00020033201 0.00025301875 0.00025960895 -338.27426 0 2073300 -338.27426 -338.27426 2.37693e-08 1.1811686e-07 -4.1575276e-08 -5.2336858e-09 -338.27426 0 2073400 -338.27426 -338.27426 -7.2339281e-09 2.0448353e-08 -3.4492691e-08 -7.6574456e-09 -338.27426 0 2073430 -338.27426 -338.27426 2.5362949e-09 9.6197337e-10 3.6439108e-09 3.0030005e-09 -338.27426 0 Loop time of 36.0805 on 1 procs for 893 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 = -338.267692423 -338.274263432 -338.274263432 Force two-norm initial, final = 1.30386 6.32304e-12 Force max component initial, final = 1.19713 4.33238e-12 Final line search alpha, max atom move = 1 4.33238e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.526 | 32.526 | 32.526 | 0.0 | 90.15 Neigh | 1.2806 | 1.2806 | 1.2806 | 0.0 | 3.55 Comm | 0.82916 | 0.82916 | 0.82916 | 0.0 | 2.30 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.06 Other | | 1.421 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073430 -338.12958 -338.12958 185.63443 -308.49867 -114.85865 980.2606 -338.12958 0 2073500 -338.13538 -338.13538 66.360553 81.406688 75.407871 42.2671 -338.13538 0 2073600 -338.13558 -338.13558 -2.0393725 0.55372861 -1.6703435 -5.0015026 -338.13558 0 2073700 -338.13559 -338.13559 -0.50539004 0.78839061 -3.3826749 1.0781142 -338.13559 0 2073800 -338.13559 -338.13559 0.26212665 -0.11895822 -0.024228584 0.92956674 -338.13559 0 2073900 -338.13559 -338.13559 -0.080885396 -0.59685742 0.13777074 0.21643049 -338.13559 0 2074000 -338.13559 -338.13559 0.2727778 0.14309729 0.3560907 0.31914541 -338.13559 0 2074100 -338.13559 -338.13559 -0.0039441149 -0.046192311 -0.002096558 0.036456525 -338.13559 0 2074200 -338.13559 -338.13559 0.0042704944 0.0045102299 0.0037963986 0.0045048547 -338.13559 0 2074300 -338.13559 -338.13559 2.7819807e-06 1.8232524e-06 4.2003101e-06 2.3223797e-06 -338.13559 0 2074396 -338.13559 -338.13559 -3.9081138e-08 -3.2133661e-08 -1.5941689e-09 -8.3515585e-08 -338.13559 0 Loop time of 39.4237 on 1 procs for 966 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.129583184 -338.135589415 -338.135589415 Force two-norm initial, final = 1.27333 1.24766e-10 Force max component initial, final = 1.16549 9.92762e-11 Final line search alpha, max atom move = 1 9.92762e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.149 | 35.149 | 35.149 | 0.0 | 89.16 Neigh | 1.8137 | 1.8137 | 1.8137 | 0.0 | 4.60 Comm | 0.7521 | 0.7521 | 0.7521 | 0.0 | 1.91 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.01 Other | | 1.706 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76546 ave 76546 max 76546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76546 Ave neighs/atom = 659.879 Neighbor list builds = 145 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 : 2074396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074396 -338.00311 -338.00311 169.10335 -310.638 -89.438416 907.38648 -338.00311 0 2074400 -338.0063 -338.0063 219.53664 508.67493 -227.98937 377.92437 -338.0063 0 2074500 -338.0081 -338.0081 58.274993 49.765736 65.108914 59.950329 -338.0081 0 2074600 -338.00816 -338.00816 0.21953045 -1.2204002 1.7067763 0.17221518 -338.00816 0 2074700 -338.00817 -338.00817 0.085113826 0.21032869 0.1016011 -0.056588308 -338.00817 0 2074800 -338.00817 -338.00817 -0.038460707 -0.052244125 0.0021262532 -0.065264248 -338.00817 0 2074900 -338.00817 -338.00817 -0.051045006 0.060331223 -0.076440321 -0.13702592 -338.00817 0 2075000 -338.00817 -338.00817 -0.013089009 -0.022521334 -0.031031949 0.014286257 -338.00817 0 2075093 -338.00817 -338.00817 0.0079647089 -0.0018285125 -0.004784712 0.030507351 -338.00817 0 Loop time of 28.5693 on 1 procs for 697 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 = -338.003107084 -338.008165516 -338.008165516 Force two-norm initial, final = 1.18554 4.2765e-05 Force max component initial, final = 1.07917 3.62767e-05 Final line search alpha, max atom move = 1 3.62767e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 88.44 Neigh | 1.3535 | 1.3535 | 1.3535 | 0.0 | 4.74 Comm | 0.54725 | 0.54725 | 0.54725 | 0.0 | 1.92 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.01 Other | | 1.401 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 2075093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075093 -337.89165 -337.89165 152.77387 -288.09328 -67.218509 813.6334 -337.89165 0 2075100 -337.89436 -337.89436 -79.099002 -220.09934 -81.352754 64.155089 -337.89436 0 2075200 -337.89557 -337.89557 -25.698414 -21.522654 -2.1599092 -53.412678 -337.89557 0 2075300 -337.89561 -337.89561 1.8618757 6.2029866 -0.036259742 -0.58109983 -337.89561 0 2075400 -337.89561 -337.89561 0.095492007 -1.1686351 0.16806724 1.2870439 -337.89561 0 2075500 -337.89561 -337.89561 0.01874353 -0.12886339 0.15023268 0.034861303 -337.89561 0 2075600 -337.89561 -337.89561 -0.27221747 0.27307845 -0.4211481 -0.66858276 -337.89561 0 2075700 -337.89561 -337.89561 -0.088361869 0.0032181997 -0.19363371 -0.074670094 -337.89561 0 2075800 -337.89561 -337.89561 -0.0003659818 -0.00028609939 -0.00025099274 -0.00056085326 -337.89561 0 2075900 -337.89561 -337.89561 -3.956955e-07 2.7889435e-06 4.0763932e-07 -4.3836693e-06 -337.89561 0 2076000 -337.89561 -337.89561 -3.6135563e-08 -2.8199552e-08 -3.2446739e-08 -4.7760398e-08 -337.89561 0 2076100 -337.89561 -337.89561 3.9875391e-08 -1.7630941e-08 6.3346209e-08 7.3910905e-08 -337.89561 0 2076200 -337.89561 -337.89561 -4.9602283e-08 -3.237924e-08 -7.8729312e-08 -3.7698297e-08 -337.89561 0 2076218 -337.89561 -337.89561 4.3500551e-09 6.2259365e-09 -1.3667657e-09 8.1909944e-09 -337.89561 0 Loop time of 44.9294 on 1 procs for 1125 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 = -337.891646258 -337.89561023 -337.89561023 Force two-norm initial, final = 1.06471 1.68253e-11 Force max component initial, final = 0.967948 9.74314e-12 Final line search alpha, max atom move = 1 9.74314e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.867 | 40.867 | 40.867 | 0.0 | 90.96 Neigh | 1.1471 | 1.1471 | 1.1471 | 0.0 | 2.55 Comm | 0.83762 | 0.83762 | 0.83762 | 0.0 | 1.86 Output | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.00 Modify | 0.0033269 | 0.0033269 | 0.0033269 | 0.0 | 0.01 Other | | 2.073 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 2076218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076218 -337.79774 -337.79774 127.94039 -255.0007 -49.886871 688.70874 -337.79774 0 2076300 -337.80051 -337.80051 10.011098 -2.2994922 19.014245 13.318542 -337.80051 0 2076400 -337.80056 -337.80056 -0.92451515 -0.3074409 -0.91436401 -1.5517405 -337.80056 0 2076500 -337.80056 -337.80056 0.54747333 2.004753 0.35445878 -0.71679175 -337.80056 0 2076600 -337.80056 -337.80056 -0.0068754939 0.0074789822 0.0016117831 -0.029717247 -337.80056 0 2076700 -337.80056 -337.80056 0.0023375929 0.026206558 -0.031038248 0.011844469 -337.80056 0 2076761 -337.80056 -337.80056 -0.0052152229 -0.0022642779 -0.0066748024 -0.0067065885 -337.80056 0 Loop time of 22.0481 on 1 procs for 543 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 = -337.797742617 -337.800562778 -337.800562778 Force two-norm initial, final = 0.905022 1.27634e-05 Force max component initial, final = 0.819546 7.97979e-06 Final line search alpha, max atom move = 1 7.97979e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 89.28 Neigh | 1.0072 | 1.0072 | 1.0072 | 0.0 | 4.57 Comm | 0.38902 | 0.38902 | 0.38902 | 0.0 | 1.76 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.9658 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 658.569 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076761 -337.72313 -337.72313 102.77401 -208.47517 -33.885465 550.68267 -337.72313 0 2076800 -337.72483 -337.72483 -11.531094 -6.0659766 -4.7624634 -23.764843 -337.72483 0 2076900 -337.72491 -337.72491 0.2263271 -0.55623013 2.8512743 -1.6160628 -337.72491 0 2077000 -337.72492 -337.72492 -1.2432986 -0.78112555 -2.0985514 -0.85021885 -337.72492 0 2077100 -337.72492 -337.72492 0.13071913 1.3325374 -0.77911636 -0.16126362 -337.72492 0 2077200 -337.72492 -337.72492 0.27320171 0.068141882 0.18464542 0.56681784 -337.72492 0 2077300 -337.72492 -337.72492 0.01554672 0.0086416514 -0.0060680741 0.044066581 -337.72492 0 2077400 -337.72492 -337.72492 0.039588942 0.073412819 0.051957871 -0.0066038635 -337.72492 0 2077500 -337.72492 -337.72492 -0.13673629 -0.14219394 -0.094002147 -0.1740128 -337.72492 0 2077600 -337.72492 -337.72492 0.0018780256 0.0068047895 -0.0013976434 0.00022693072 -337.72492 0 2077700 -337.72492 -337.72492 -0.0026586614 -0.00028511043 -0.0040248588 -0.0036660149 -337.72492 0 2077800 -337.72492 -337.72492 0.00068506154 0.0017455851 0.0023130278 -0.0020034282 -337.72492 0 2077839 -337.72492 -337.72492 -5.5114877e-05 -0.0014840712 -0.00092766873 0.0022463953 -337.72492 0 Loop time of 42.5587 on 1 procs for 1078 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 = -337.723127857 -337.724916978 -337.724916978 Force two-norm initial, final = 0.724936 3.41359e-06 Force max component initial, final = 0.655447 2.67354e-06 Final line search alpha, max atom move = 1 2.67354e-06 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.062 | 39.062 | 39.062 | 0.0 | 91.78 Neigh | 0.58787 | 0.58787 | 0.58787 | 0.0 | 1.38 Comm | 0.8041 | 0.8041 | 0.8041 | 0.0 | 1.89 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0029697 | 0.0029697 | 0.0029697 | 0.0 | 0.01 Other | | 2.101 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76346 Ave neighs/atom = 658.155 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077839 -337.66902 -337.66902 75.689202 -153.22091 -20.804766 401.09328 -337.66902 0 2077900 -337.66994 -337.66994 3.8164569 10.083392 5.5690327 -4.2030535 -337.66994 0 2078000 -337.66997 -337.66997 0.40640905 1.5436435 -1.0724378 0.74802139 -337.66997 0 2078100 -337.66997 -337.66997 0.7434953 1.4645132 0.37086124 0.39511142 -337.66997 0 2078200 -337.66997 -337.66997 0.05084619 0.022063853 0.11541332 0.015061403 -337.66997 0 2078300 -337.66997 -337.66997 -0.068398237 -0.062380462 -0.001288726 -0.14152552 -337.66997 0 2078400 -337.66997 -337.66997 0.00014086189 -0.01801036 0.0095963519 0.0088365941 -337.66997 0 2078500 -337.66997 -337.66997 -0.0042538893 -0.012171905 -0.0024356244 0.0018458612 -337.66997 0 2078600 -337.66997 -337.66997 -5.3010613e-05 -3.7526254e-07 -0.00010405105 -5.4605528e-05 -337.66997 0 2078700 -337.66997 -337.66997 -6.401875e-08 3.8255524e-08 -2.0843844e-07 -2.1873333e-08 -337.66997 0 2078772 -337.66997 -337.66997 -3.8358083e-09 7.0385731e-09 -5.03293e-09 -1.3513068e-08 -337.66997 0 Loop time of 36.822 on 1 procs for 933 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 = -337.669020501 -337.669969373 -337.669969373 Force two-norm initial, final = 0.528321 1.94459e-11 Force max component initial, final = 0.477488 1.6086e-11 Final line search alpha, max atom move = 1 1.6086e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.596 | 33.596 | 33.596 | 0.0 | 91.24 Neigh | 0.77553 | 0.77553 | 0.77553 | 0.0 | 2.11 Comm | 0.80445 | 0.80445 | 0.80445 | 0.0 | 2.18 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.023778 | 0.023778 | 0.023778 | 0.0 | 0.06 Other | | 1.622 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76334 ave 76334 max 76334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76334 Ave neighs/atom = 658.052 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078772 -337.6362 -337.6362 44.096019 -96.878237 -12.862226 242.02852 -337.6362 0 2078800 -337.63652 -337.63652 8.3243256 -35.751833 30.797077 29.927733 -337.63652 0 2078900 -337.63655 -337.63655 1.1605901 0.11938994 2.4397291 0.92265139 -337.63655 0 2079000 -337.63655 -337.63655 0.78508579 1.4656563 -0.77157845 1.6611795 -337.63655 0 2079100 -337.63655 -337.63655 -0.3521634 -0.13066647 -1.0027913 0.076967621 -337.63655 0 2079200 -337.63655 -337.63655 0.070192678 0.037266858 0.02931005 0.14400113 -337.63655 0 2079300 -337.63655 -337.63655 -0.062430221 -0.071268118 -0.09891379 -0.017108757 -337.63655 0 2079400 -337.63655 -337.63655 0.0092986167 0.082918457 0.036549756 -0.091572362 -337.63655 0 2079500 -337.63655 -337.63655 -0.061320454 0.038622646 -0.0078524775 -0.21473153 -337.63655 0 2079600 -337.63655 -337.63655 0.0063771469 0.005334774 0.01497888 -0.0011822133 -337.63655 0 2079700 -337.63655 -337.63655 0.00010927273 0.00017784252 0.00016970477 -1.9729092e-05 -337.63655 0 2079800 -337.63655 -337.63655 2.6719651e-05 5.1536555e-05 5.6206313e-05 -2.7583914e-05 -337.63655 0 2079900 -337.63655 -337.63655 -1.386727e-07 -3.4012753e-08 -2.2279398e-07 -1.5921137e-07 -337.63655 0 2080000 -337.63655 -337.63655 -1.501696e-09 -1.1890119e-09 -8.8047994e-10 -2.4355962e-09 -337.63655 0 2080018 -337.63655 -337.63655 -7.1249378e-09 -4.457877e-09 -1.0427407e-08 -6.4895295e-09 -337.63655 0 Loop time of 49.0886 on 1 procs for 1246 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 = -337.636198812 -337.636554828 -337.636554828 Force two-norm initial, final = 0.320966 1.73451e-11 Force max component initial, final = 0.288167 1.24159e-11 Final line search alpha, max atom move = 1 1.24159e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.089 | 45.089 | 45.089 | 0.0 | 91.85 Neigh | 0.71952 | 0.71952 | 0.71952 | 0.0 | 1.47 Comm | 0.78819 | 0.78819 | 0.78819 | 0.0 | 1.61 Output | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.00 Modify | 0.023975 | 0.023975 | 0.023975 | 0.0 | 0.05 Other | | 2.467 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76306 ave 76306 max 76306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76306 Ave neighs/atom = 657.81 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080018 -337.62508 -337.62508 15.324472 -32.699734 -4.5877744 83.260924 -337.62508 0 2080100 -337.62513 -337.62513 1.094724 -1.1099175 1.9528625 2.4412269 -337.62513 0 2080200 -337.62513 -337.62513 0.37951887 0.54618715 0.95638207 -0.36401262 -337.62513 0 2080300 -337.62513 -337.62513 -0.10942208 -0.59931274 0.20607017 0.064976345 -337.62513 0 2080400 -337.62513 -337.62513 -0.049690404 -0.47406859 -0.030616077 0.35561345 -337.62513 0 2080500 -337.62513 -337.62513 -0.0338267 -0.078696124 -0.056967239 0.034183263 -337.62513 0 2080600 -337.62513 -337.62513 0.01093838 0.023394042 -0.0022267224 0.01164782 -337.62513 0 2080700 -337.62513 -337.62513 0.0018358226 0.0036215636 0.0074855064 -0.0055996022 -337.62513 0 2080800 -337.62513 -337.62513 1.1555889e-08 -2.7978055e-07 -2.8281524e-07 5.9726346e-07 -337.62513 0 2080806 -337.62513 -337.62513 1.1468039e-07 -4.1358012e-07 3.0540697e-07 4.5221431e-07 -337.62513 0 Loop time of 30.5284 on 1 procs for 788 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.625080603 -337.625132507 -337.625132507 Force two-norm initial, final = 0.110933 1.50112e-09 Force max component initial, final = 0.0991413 5.38459e-10 Final line search alpha, max atom move = 1 5.38459e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.432 | 28.432 | 28.432 | 0.0 | 93.13 Neigh | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.39 Comm | 0.36412 | 0.36412 | 0.36412 | 0.0 | 1.19 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.01 Other | | 1.611 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76338 ave 76338 max 76338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76338 Ave neighs/atom = 658.086 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 : 2080806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080806 -337.63583 -337.63583 -13.885758 28.098515 6.9816685 -76.737459 -337.63583 0 2080900 -337.63587 -337.63587 0.91103446 0.27837873 4.5470918 -2.0923672 -337.63587 0 2081000 -337.63588 -337.63588 -1.2009564 -1.6191735 -0.62377694 -1.3599187 -337.63588 0 2081100 -337.63588 -337.63588 -0.9163067 -0.74471955 -0.86700175 -1.1371988 -337.63588 0 2081200 -337.63588 -337.63588 0.020217455 0.14908602 -0.20083775 0.1124041 -337.63588 0 2081300 -337.63588 -337.63588 0.090425058 0.037483444 -0.054195797 0.28798753 -337.63588 0 2081400 -337.63588 -337.63588 0.12894507 0.14374407 0.2170752 0.026015943 -337.63588 0 2081500 -337.63588 -337.63588 -0.0056458923 -0.0043171722 -0.011367548 -0.0012529569 -337.63588 0 2081600 -337.63588 -337.63588 -0.00063815396 -0.0030368619 0.0050592825 -0.0039368825 -337.63588 0 2081700 -337.63588 -337.63588 -0.0016965929 -0.0020055919 -0.0020837415 -0.0010004452 -337.63588 0 2081708 -337.63588 -337.63588 -0.00055419795 -0.0034186402 0.0018761564 -0.00012011002 -337.63588 0 Loop time of 35.4402 on 1 procs for 902 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 = -337.635829745 -337.635875809 -337.635875809 Force two-norm initial, final = 0.101814 5.03358e-06 Force max component initial, final = 0.0913762 4.07062e-06 Final line search alpha, max atom move = 1 4.07062e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.857 | 32.857 | 32.857 | 0.0 | 92.71 Neigh | 0.38515 | 0.38515 | 0.38515 | 0.0 | 1.09 Comm | 0.47038 | 0.47038 | 0.47038 | 0.0 | 1.33 Output | 0.017055 | 0.017055 | 0.017055 | 0.0 | 0.05 Modify | 0.0024674 | 0.0024674 | 0.0024674 | 0.0 | 0.01 Other | | 1.708 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76278 ave 76278 max 76278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76278 Ave neighs/atom = 657.569 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081708 -337.66831 -337.66831 -42.500782 91.071767 14.375474 -232.94959 -337.66831 0 2081800 -337.66864 -337.66864 -0.78652742 0.12844244 2.5702297 -5.0582544 -337.66864 0 2081900 -337.66864 -337.66864 -0.84890408 0.20523979 -1.015345 -1.736607 -337.66864 0 2082000 -337.66864 -337.66864 -0.63838148 -2.0259156 -0.039392582 0.15016375 -337.66864 0 2082100 -337.66864 -337.66864 0.3669192 0.39857241 0.37612417 0.32606103 -337.66864 0 2082200 -337.66864 -337.66864 -0.033697453 -0.12492534 -0.040346921 0.064179901 -337.66864 0 2082300 -337.66864 -337.66864 0.036760082 0.064452597 0.040285419 0.0055422302 -337.66864 0 2082400 -337.66864 -337.66864 -0.016515824 -0.0012625486 -0.013494826 -0.034790097 -337.66864 0 2082500 -337.66864 -337.66864 -0.017102976 -0.0042280186 -0.0064485895 -0.04063232 -337.66864 0 2082600 -337.66864 -337.66864 0.021515458 0.019988695 0.020439624 0.024118054 -337.66864 0 2082700 -337.66864 -337.66864 0.00010013873 0.00055512215 0.0032739902 -0.0035286961 -337.66864 0 2082800 -337.66864 -337.66864 -4.5774926e-05 -0.00051407784 0.00039502928 -1.827622e-05 -337.66864 0 2082853 -337.66864 -337.66864 -8.807809e-06 -9.1381749e-06 -1.2083943e-05 -5.2013087e-06 -337.66864 0 Loop time of 45.0323 on 1 procs for 1145 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 = -337.668305178 -337.668642254 -337.668642254 Force two-norm initial, final = 0.308105 3.22758e-08 Force max component initial, final = 0.277381 1.43879e-08 Final line search alpha, max atom move = 1 1.43879e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.354 | 41.354 | 41.354 | 0.0 | 91.83 Neigh | 0.64472 | 0.64472 | 0.64472 | 0.0 | 1.43 Comm | 0.88749 | 0.88749 | 0.88749 | 0.0 | 1.97 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.039856 | 0.039856 | 0.039856 | 0.0 | 0.09 Other | | 2.105 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76342 ave 76342 max 76342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76342 Ave neighs/atom = 658.121 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 : 2082853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082853 -337.72207 -337.72207 -69.982724 148.45238 24.386574 -382.78712 -337.72207 0 2082900 -337.72291 -337.72291 -4.1076991 -3.6213975 -53.946119 45.244419 -337.72291 0 2083000 -337.72297 -337.72297 5.1346878 2.0446325 7.5049952 5.8544358 -337.72297 0 2083100 -337.72297 -337.72297 -0.81647851 -0.23039271 -0.4544429 -1.7645999 -337.72297 0 2083200 -337.72297 -337.72297 0.17066654 0.11959282 0.24502077 0.14738602 -337.72297 0 2083300 -337.72297 -337.72297 -0.02459478 -0.001150712 -0.0069908621 -0.065642766 -337.72297 0 2083400 -337.72297 -337.72297 0.036229046 0.023401297 0.0225894 0.062696441 -337.72297 0 2083500 -337.72297 -337.72297 0.060241016 0.053159341 0.071314653 0.056249055 -337.72297 0 2083554 -337.72297 -337.72297 0.0094441152 0.0034660888 0.02247116 0.0023950967 -337.72297 0 Loop time of 28.122 on 1 procs for 701 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 = -337.722072529 -337.722974103 -337.722974103 Force two-norm initial, final = 0.505495 4.63195e-05 Force max component initial, final = 0.45576 2.67524e-05 Final line search alpha, max atom move = 1 2.67524e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.576 | 25.576 | 25.576 | 0.0 | 90.95 Neigh | 0.90809 | 0.90809 | 0.90809 | 0.0 | 3.23 Comm | 0.64828 | 0.64828 | 0.64828 | 0.0 | 2.31 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.08 Other | | 0.9667 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76382 ave 76382 max 76382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76382 Ave neighs/atom = 658.466 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083554 -337.79633 -337.79633 -97.377221 198.87227 33.582091 -524.58602 -337.79633 0 2083600 -337.79789 -337.79789 23.678852 27.554188 34.85885 8.6235175 -337.79789 0 2083700 -337.79803 -337.79803 -0.60156547 3.0425825 -0.24423218 -4.6030467 -337.79803 0 2083800 -337.79804 -337.79804 -0.22662534 -0.65559189 0.38772529 -0.41200942 -337.79804 0 2083900 -337.79804 -337.79804 0.14637718 -0.23593806 1.1019757 -0.42690609 -337.79804 0 2084000 -337.79804 -337.79804 0.10245599 -0.18650303 0.23100499 0.26286602 -337.79804 0 2084100 -337.79804 -337.79804 0.085068121 0.14202314 0.45572333 -0.3425421 -337.79804 0 2084200 -337.79804 -337.79804 0.11537904 0.13129827 0.12570359 0.08913526 -337.79804 0 2084300 -337.79804 -337.79804 -0.0035207958 -7.6986342e-05 0.019067063 -0.029552464 -337.79804 0 2084400 -337.79804 -337.79804 0.022234729 0.01658925 0.020935212 0.029179725 -337.79804 0 2084500 -337.79804 -337.79804 0.00035138921 -0.00052920943 0.0012633947 0.00031998238 -337.79804 0 2084600 -337.79804 -337.79804 0.00067166425 0.0026006733 0.0012771163 -0.0018627969 -337.79804 0 2084678 -337.79804 -337.79804 -1.6169325e-06 -0.00026771512 0.00027138332 -8.5190066e-06 -337.79804 0 Loop time of 44.647 on 1 procs for 1124 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 = -337.796331448 -337.798037063 -337.798037063 Force two-norm initial, final = 0.690682 4.55498e-07 Force max component initial, final = 0.624508 3.23033e-07 Final line search alpha, max atom move = 1 3.23033e-07 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.319 | 40.319 | 40.319 | 0.0 | 90.31 Neigh | 1.2559 | 1.2559 | 1.2559 | 0.0 | 2.81 Comm | 0.91684 | 0.91684 | 0.91684 | 0.0 | 2.05 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.01937 | 0.01937 | 0.01937 | 0.0 | 0.04 Other | | 2.136 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 2084678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084678 -337.88988 -337.88988 -120.06303 242.99361 47.0089 -650.1916 -337.88988 0 2084700 -337.89212 -337.89212 -30.436914 -3.7856508 -59.74833 -27.77676 -337.89212 0 2084800 -337.89256 -337.89256 -3.2228241 1.0155977 4.0234625 -14.707532 -337.89256 0 2084900 -337.89256 -337.89256 -1.3712893 -1.1454793 -1.7218956 -1.246493 -337.89256 0 2085000 -337.89256 -337.89256 1.3414943 1.3773545 1.9861776 0.66095085 -337.89256 0 2085100 -337.89256 -337.89256 0.1146062 0.10706166 0.21093745 0.025819499 -337.89256 0 2085200 -337.89256 -337.89256 0.074425031 0.11952601 0.10960049 -0.0058514095 -337.89256 0 2085300 -337.89256 -337.89256 0.01576337 -0.023082914 0.076983461 -0.0066104375 -337.89256 0 2085400 -337.89256 -337.89256 0.0046407071 0.0051820605 0.0049361209 0.0038039399 -337.89256 0 2085500 -337.89256 -337.89256 1.6651634e-05 2.2652847e-05 1.0459666e-05 1.6842388e-05 -337.89256 0 2085574 -337.89256 -337.89256 -4.7517857e-09 -6.7366644e-09 -2.4467167e-09 -5.0719759e-09 -337.89256 0 Loop time of 35.4499 on 1 procs for 896 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 = -337.889882497 -337.892559812 -337.892559812 Force two-norm initial, final = 0.855202 1.90111e-11 Force max component initial, final = 0.773896 8.01521e-12 Final line search alpha, max atom move = 1 8.01521e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.237 | 32.237 | 32.237 | 0.0 | 90.94 Neigh | 0.77743 | 0.77743 | 0.77743 | 0.0 | 2.19 Comm | 0.68093 | 0.68093 | 0.68093 | 0.0 | 1.92 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.01 Other | | 1.752 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76426 ave 76426 max 76426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76426 Ave neighs/atom = 658.845 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 : 2085574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085574 -338.00095 -338.00095 -142.31814 272.14095 62.849409 -761.94479 -338.00095 0 2085600 -338.00421 -338.00421 -50.675099 13.418545 -87.223299 -78.220542 -338.00421 0 2085700 -338.00467 -338.00467 -4.2084524 7.6886374 -32.171117 11.857122 -338.00467 0 2085800 -338.0047 -338.0047 -1.7712721 -2.4261823 -1.9772154 -0.91041862 -338.0047 0 2085900 -338.0047 -338.0047 1.2920408 2.6059186 0.5552533 0.71495049 -338.0047 0 2086000 -338.0047 -338.0047 0.5356874 0.59429298 0.36012699 0.65264224 -338.0047 0 2086100 -338.0047 -338.0047 0.25819369 0.49051136 0.077257149 0.20681258 -338.0047 0 2086200 -338.0047 -338.0047 0.24419284 0.042139287 0.36242846 0.32801077 -338.0047 0 2086257 -338.0047 -338.0047 -0.057099468 -0.048371306 -0.023166458 -0.099760642 -338.0047 0 Loop time of 27.4914 on 1 procs for 683 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 = -338.000953964 -338.004701922 -338.004701922 Force two-norm initial, final = 0.997848 0.000144657 Force max component initial, final = 0.906707 0.000118731 Final line search alpha, max atom move = 1 0.000118731 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.584 | 24.584 | 24.584 | 0.0 | 89.43 Neigh | 1.212 | 1.212 | 1.212 | 0.0 | 4.41 Comm | 0.42469 | 0.42469 | 0.42469 | 0.0 | 1.54 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.058894 | 0.058894 | 0.058894 | 0.0 | 0.21 Other | | 1.211 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76482 ave 76482 max 76482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76482 Ave neighs/atom = 659.328 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 : 2086257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086257 -338.12705 -338.12705 -157.51901 291.92273 82.661197 -847.14096 -338.12705 0 2086300 -338.13139 -338.13139 -49.304814 24.545043 -130.31516 -42.144325 -338.13139 0 2086400 -338.13178 -338.13178 17.97997 -2.2465086 56.192419 -0.0059998117 -338.13178 0 2086500 -338.13183 -338.13183 1.9999552 -3.0908548 6.1115012 2.9792192 -338.13183 0 2086600 -338.13183 -338.13183 -0.88063375 -0.84026761 -0.45376102 -1.3478726 -338.13183 0 2086700 -338.13183 -338.13183 -0.027081157 -0.026033932 -0.025533322 -0.029676218 -338.13183 0 2086800 -338.13183 -338.13183 -0.017371499 -0.045689722 -0.028800299 0.022375524 -338.13183 0 2086900 -338.13183 -338.13183 0.0078563993 -0.0071541485 -0.0042485289 0.034971875 -338.13183 0 2087000 -338.13183 -338.13183 0.011254165 0.010987316 0.0075845895 0.01519059 -338.13183 0 2087050 -338.13183 -338.13183 8.4739171e-08 1.1717876e-07 6.2757361e-07 -4.9053486e-07 -338.13183 0 Loop time of 30.1338 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.127050282 -338.13182798 -338.13182798 Force two-norm initial, final = 1.10706 2.82196e-08 Force max component initial, final = 1.00783 6.88428e-09 Final line search alpha, max atom move = 1 6.88428e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 89.17 Neigh | 1.3077 | 1.3077 | 1.3077 | 0.0 | 4.34 Comm | 0.66935 | 0.66935 | 0.66935 | 0.0 | 2.22 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.01 Other | | 1.285 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76522 ave 76522 max 76522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76522 Ave neighs/atom = 659.672 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087050 -338.26474 -338.26474 -172.86654 287.61033 105.81177 -912.02171 -338.26474 0 2087100 -338.26997 -338.26997 8.5851563 14.163364 45.090668 -33.498563 -338.26997 0 2087200 -338.27038 -338.27038 0.30369443 2.1121159 -0.58599677 -0.61503585 -338.27038 0 2087300 -338.27039 -338.27039 -0.77158115 0.99359948 -0.1782123 -3.1301306 -338.27039 0 2087400 -338.27039 -338.27039 -0.40565719 -1.3191304 0.76588881 -0.66372999 -338.27039 0 2087500 -338.27039 -338.27039 0.043112765 0.17488566 0.083485121 -0.12903249 -338.27039 0 2087600 -338.27039 -338.27039 -0.044541369 -0.018241486 0.03598217 -0.15136479 -338.27039 0 2087700 -338.27039 -338.27039 0.040998544 0.023354967 0.017929583 0.081711082 -338.27039 0 2087800 -338.27039 -338.27039 -0.000103468 0.00046882924 0.00024556504 -0.0010247983 -338.27039 0 2087900 -338.27039 -338.27039 -1.0010812e-06 -2.5866085e-06 -3.0040454e-06 2.5874102e-06 -338.27039 0 2087914 -338.27039 -338.27039 1.8123551e-09 5.3417092e-09 -4.5141102e-08 4.5236458e-08 -338.27039 0 Loop time of 32.4623 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.264737069 -338.270390732 -338.270390732 Force two-norm initial, final = 1.18421 1.73413e-10 Force max component initial, final = 1.0847 5.38124e-11 Final line search alpha, max atom move = 1 5.38124e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.408 | 29.408 | 29.408 | 0.0 | 90.59 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 3.08 Comm | 0.53189 | 0.53189 | 0.53189 | 0.0 | 1.64 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 0.01 Other | | 1.519 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76518 ave 76518 max 76518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76518 Ave neighs/atom = 659.638 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 : 2087914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087914 -338.4095 -338.4095 -180.72134 266.59132 132.25718 -941.01253 -338.4095 0 2088000 -338.41562 -338.41562 33.822618 9.6790264 68.0655 23.723327 -338.41562 0 2088100 -338.4157 -338.4157 -1.4468148 0.61083421 -4.8345114 -0.1167673 -338.4157 0 2088200 -338.4157 -338.4157 -3.2251193 -4.7269695 -1.0210955 -3.9272929 -338.4157 0 2088300 -338.4157 -338.4157 -0.29580129 -0.16382299 -0.42100624 -0.30257464 -338.4157 0 2088400 -338.4157 -338.4157 0.0016980033 0.028077765 -0.008967454 -0.014016301 -338.4157 0 2088500 -338.4157 -338.4157 -0.0023422204 0.00043542672 -0.0033620352 -0.0041000526 -338.4157 0 2088600 -338.4157 -338.4157 -0.0011654286 -0.00074099941 -0.0014616132 -0.0012936733 -338.4157 0 2088700 -338.4157 -338.4157 2.9418678e-07 3.1689571e-07 2.5447603e-07 3.111886e-07 -338.4157 0 2088800 -338.4157 -338.4157 -6.0641238e-10 3.0825159e-09 -6.6718052e-09 1.7700521e-09 -338.4157 0 2088898 -338.4157 -338.4157 -8.9219865e-10 -1.5582029e-09 8.1738151e-10 -1.9357746e-09 -338.4157 0 Loop time of 36.6886 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.409504408 -338.415700183 -338.415700183 Force two-norm initial, final = 1.21557 3.67552e-12 Force max component initial, final = 1.11884 2.30212e-12 Final line search alpha, max atom move = 1 2.30212e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.336 | 33.336 | 33.336 | 0.0 | 90.86 Neigh | 1.0457 | 1.0457 | 1.0457 | 0.0 | 2.85 Comm | 0.60798 | 0.60798 | 0.60798 | 0.0 | 1.66 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0025945 | 0.0025945 | 0.0025945 | 0.0 | 0.01 Other | | 1.696 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76410 ave 76410 max 76410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76410 Ave neighs/atom = 658.707 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 : 2088898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088898 -338.55561 -338.55561 -179.39312 222.49632 166.15436 -926.83004 -338.55561 0 2088900 -338.55614 -338.55614 -211.3725 -294.13317 -278.49148 -61.492859 -338.55614 0 2089000 -338.56181 -338.56181 -2.9957369 20.159177 -14.874615 -14.271772 -338.56181 0 2089100 -338.56185 -338.56185 0.94103096 0.14462986 0.79466573 1.8837973 -338.56185 0 2089200 -338.56186 -338.56186 0.059980714 0.68894216 -0.21596493 -0.29303509 -338.56186 0 2089300 -338.56186 -338.56186 -0.20568915 -0.41586976 -0.15231715 -0.048880542 -338.56186 0 2089400 -338.56186 -338.56186 -0.38190559 -0.27714035 -0.42493784 -0.44363858 -338.56186 0 2089500 -338.56186 -338.56186 -0.14494058 -0.21133136 -0.15130498 -0.072185416 -338.56186 0 2089600 -338.56186 -338.56186 -0.049508672 -0.036490872 -0.0643956 -0.047639545 -338.56186 0 2089700 -338.56186 -338.56186 -0.01787888 -0.024826881 -0.013148506 -0.015661252 -338.56186 0 2089800 -338.56186 -338.56186 -0.016275519 0.0036722553 -0.020033993 -0.032464819 -338.56186 0 2089900 -338.56186 -338.56186 -0.00022105635 0.008207537 0.00092158274 -0.0097922888 -338.56186 0 2089933 -338.56186 -338.56186 -0.0025196547 0.0024766061 -0.00069416365 -0.0093414065 -338.56186 0 Loop time of 38.845 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.555608408 -338.561855642 -338.561855642 Force two-norm initial, final = 1.1929 1.16287e-05 Force max component initial, final = 1.10164 1.11061e-05 Final line search alpha, max atom move = 1 1.11061e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.359 | 35.359 | 35.359 | 0.0 | 91.02 Neigh | 1.0257 | 1.0257 | 1.0257 | 0.0 | 2.64 Comm | 0.79084 | 0.79084 | 0.79084 | 0.0 | 2.04 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.00 Modify | 0.002723 | 0.002723 | 0.002723 | 0.0 | 0.01 Other | | 1.666 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76454 ave 76454 max 76454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76454 Ave neighs/atom = 659.086 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 : 2089933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089933 -338.69621 -338.69621 -168.96699 162.86138 203.91896 -873.68132 -338.69621 0 2090000 -338.70176 -338.70176 -26.892713 -57.205129 -20.599896 -2.8731143 -338.70176 0 2090100 -338.70193 -338.70193 1.9356379 7.8782196 -5.4333906 3.3620846 -338.70193 0 2090200 -338.70194 -338.70194 0.035694976 -1.0613739 0.8180323 0.35042654 -338.70194 0 2090300 -338.70194 -338.70194 -0.1060906 -0.24598866 0.093519712 -0.16580286 -338.70194 0 2090400 -338.70194 -338.70194 -0.12591909 -0.079614894 -0.2328094 -0.065332978 -338.70194 0 2090500 -338.70194 -338.70194 -0.01708029 -0.023582683 -0.0074366708 -0.020221517 -338.70194 0 2090600 -338.70194 -338.70194 -0.00057322156 0.00036708301 -0.00067794575 -0.0014088019 -338.70194 0 2090696 -338.70194 -338.70194 1.8868355e-08 -9.2742411e-08 5.6411342e-07 -4.1476594e-07 -338.70194 0 Loop time of 28.9216 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.696207785 -338.701938877 -338.701938877 Force two-norm initial, final = 1.12488 1.73572e-08 Force max component initial, final = 1.03815 3.49657e-09 Final line search alpha, max atom move = 1 3.49657e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.831 | 25.831 | 25.831 | 0.0 | 89.31 Neigh | 1.0104 | 1.0104 | 1.0104 | 0.0 | 3.49 Comm | 0.644 | 0.644 | 0.644 | 0.0 | 2.23 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.01 Other | | 1.434 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76494 ave 76494 max 76494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76494 Ave neighs/atom = 659.431 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090696 -338.82381 -338.82381 -152.52499 77.595561 244.54584 -779.71637 -338.82381 0 2090700 -338.8266 -338.8266 312.56982 551.52372 116.71639 269.46936 -338.8266 0 2090800 -338.82847 -338.82847 -3.3956501 -5.3526635 -1.4903805 -3.3439062 -338.82847 0 2090900 -338.82851 -338.82851 -1.4261044 -1.3167958 -3.556313 0.59479572 -338.82851 0 2091000 -338.82851 -338.82851 -0.68327365 0.30030721 -1.6806139 -0.66951424 -338.82851 0 2091100 -338.82851 -338.82851 -0.2172461 -0.0076829227 -0.17741335 -0.46664202 -338.82851 0 2091200 -338.82851 -338.82851 -0.42922143 -0.598248 -0.21387772 -0.47553857 -338.82851 0 2091300 -338.82851 -338.82851 0.057643886 -0.046976987 0.10688922 0.11301943 -338.82851 0 2091400 -338.82851 -338.82851 0.0012567115 -0.21436437 0.080102115 0.13803239 -338.82851 0 2091466 -338.82851 -338.82851 0.0069384108 0.0058280382 0.0065086847 0.0084785096 -338.82851 0 Loop time of 28.9949 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.823806019 -338.828509227 -338.828509227 Force two-norm initial, final = 1.01251 2.67365e-05 Force max component initial, final = 0.92625 1.00746e-05 Final line search alpha, max atom move = 1 1.00746e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.052 | 26.052 | 26.052 | 0.0 | 89.85 Neigh | 0.97612 | 0.97612 | 0.97612 | 0.0 | 3.37 Comm | 0.51203 | 0.51203 | 0.51203 | 0.0 | 1.77 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.01 Other | | 1.452 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76506 ave 76506 max 76506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76506 Ave neighs/atom = 659.534 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 : 2091466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091466 -338.93118 -338.93118 -126.10031 -18.636494 286.0224 -645.68684 -338.93118 0 2091500 -338.93412 -338.93412 -8.6799289 14.082862 -94.850968 54.72832 -338.93412 0 2091600 -338.9345 -338.9345 1.0847554 8.8238161 -12.666788 7.097238 -338.9345 0 2091700 -338.93451 -338.93451 -0.9893991 -2.8201456 0.18638439 -0.33443606 -338.93451 0 2091800 -338.93451 -338.93451 -0.59885401 -1.8680676 -0.84886712 0.92037269 -338.93451 0 2091900 -338.93452 -338.93452 -0.2472116 0.13953571 -0.0074061565 -0.87376436 -338.93452 0 2092000 -338.93452 -338.93452 -0.11462947 -0.17994495 -0.1821818 0.018238347 -338.93452 0 2092100 -338.93452 -338.93452 0.042671679 0.11789011 0.047298166 -0.037173235 -338.93452 0 2092200 -338.93452 -338.93452 -0.0060392609 -0.0075461767 0.00083018122 -0.011401787 -338.93452 0 2092205 -338.93452 -338.93452 -0.0029712444 -0.0130494 -0.033551563 0.03768723 -338.93452 0 Loop time of 28.1785 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931181459 -338.934515254 -338.934515254 Force two-norm initial, final = 0.869579 6.23322e-05 Force max component initial, final = 0.766854 4.47702e-05 Final line search alpha, max atom move = 1 4.47702e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.979 | 24.979 | 24.979 | 0.0 | 88.65 Neigh | 1.2596 | 1.2596 | 1.2596 | 0.0 | 4.47 Comm | 0.42196 | 0.42196 | 0.42196 | 0.0 | 1.50 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.01 Other | | 1.515 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 2092205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092205 -339.01246 -339.01246 -96.278234 -129.0919 324.14008 -483.88288 -339.01246 0 2092300 -339.0144 -339.0144 -0.18519737 2.0158151 0.87177882 -3.443186 -339.0144 0 2092400 -339.01441 -339.01441 -0.74277859 -0.16244592 -0.63559487 -1.430295 -339.01441 0 2092500 -339.01442 -339.01442 -0.1317786 -0.75243384 0.22724114 0.12985689 -339.01442 0 2092600 -339.01442 -339.01442 -0.12233108 -0.782541 -0.13499575 0.55054351 -339.01442 0 2092700 -339.01442 -339.01442 -0.20927967 -0.22674548 -0.23988751 -0.16120602 -339.01442 0 2092800 -339.01442 -339.01442 0.044055365 0.0073391334 0.0083191104 0.11650785 -339.01442 0 2092900 -339.01442 -339.01442 0.058656689 0.011391321 0.0072494026 0.15732934 -339.01442 0 2093000 -339.01442 -339.01442 -0.027266471 -0.016188671 -0.058292865 -0.0073178766 -339.01442 0 2093028 -339.01442 -339.01442 0.0016712969 0.0033486723 0.0025329042 -0.00086768589 -339.01442 0 Loop time of 30.4598 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.012459615 -339.014415494 -339.014415494 Force two-norm initial, final = 0.729199 1.29892e-05 Force max component initial, final = 0.574581 3.97621e-06 Final line search alpha, max atom move = 1 3.97621e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.644 | 27.644 | 27.644 | 0.0 | 90.75 Neigh | 0.78997 | 0.78997 | 0.78997 | 0.0 | 2.59 Comm | 0.70482 | 0.70482 | 0.70482 | 0.0 | 2.31 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.07 Other | | 1.298 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093028 -339.06438 -339.06438 -59.743324 -230.79963 355.29172 -303.72207 -339.06438 0 2093100 -339.06527 -339.06527 -6.2508912 -10.980673 -2.1077239 -5.6642762 -339.06527 0 2093200 -339.06528 -339.06528 -3.3542419 -4.537869 -3.1281529 -2.3967038 -339.06528 0 2093300 -339.06528 -339.06528 -0.36987692 -0.86310744 -0.14184757 -0.10467575 -339.06528 0 2093400 -339.06528 -339.06528 -0.020123766 0.071397083 0.050268735 -0.18203712 -339.06528 0 2093500 -339.06528 -339.06528 -0.00031124447 -0.00031771789 -0.00027125647 -0.00034475904 -339.06528 0 2093600 -339.06528 -339.06528 -6.1165742e-07 -6.7552439e-07 -5.6946131e-07 -5.8998656e-07 -339.06528 0 2093700 -339.06528 -339.06528 3.9019322e-08 1.6463019e-08 -3.0428738e-09 1.0363782e-07 -339.06528 0 2093718 -339.06528 -339.06528 -9.8740593e-10 -6.6228874e-09 1.0881321e-08 -7.2206514e-09 -339.06528 0 Loop time of 25.6746 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.064384299 -339.06528252 -339.06528252 Force two-norm initial, final = 0.628855 2.20102e-11 Force max component initial, final = 0.42183 1.29135e-11 Final line search alpha, max atom move = 1 1.29135e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.373 | 23.373 | 23.373 | 0.0 | 91.04 Neigh | 0.76254 | 0.76254 | 0.76254 | 0.0 | 2.97 Comm | 0.35148 | 0.35148 | 0.35148 | 0.0 | 1.37 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.08 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.09 Other | | 1.144 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093718 -339.0872 -339.0872 -30.396985 -319.58013 368.64492 -140.25575 -339.0872 0 2093800 -339.0875 -339.0875 -1.3619284 3.774542 -1.8482596 -6.0120677 -339.0875 0 2093900 -339.0875 -339.0875 -0.6267851 -1.0804371 0.448284 -1.2482022 -339.0875 0 2094000 -339.0875 -339.0875 1.046139 0.91679973 1.9456743 0.27594304 -339.0875 0 2094100 -339.0875 -339.0875 -0.037749427 -0.065131786 0.2693957 -0.3175122 -339.0875 0 2094200 -339.0875 -339.0875 0.079472153 0.14497267 0.14968141 -0.056237626 -339.0875 0 2094300 -339.0875 -339.0875 0.022324691 0.0025642987 0.046057483 0.018352292 -339.0875 0 2094400 -339.0875 -339.0875 0.0042956959 0.0055429574 0.012947873 -0.0056037426 -339.0875 0 2094402 -339.0875 -339.0875 0.0043266873 0.0054689105 0.0029098008 0.0046013506 -339.0875 0 Loop time of 25.3703 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087195976 -339.087503762 -339.087503762 Force two-norm initial, final = 0.604829 1.04798e-05 Force max component initial, final = 0.437653 6.49447e-06 Final line search alpha, max atom move = 1 6.49447e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.343 | 23.343 | 23.343 | 0.0 | 92.01 Neigh | 0.54533 | 0.54533 | 0.54533 | 0.0 | 2.15 Comm | 0.37517 | 0.37517 | 0.37517 | 0.0 | 1.48 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.07 Other | | 1.088 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094402 -339.08438 -339.08438 2.9751667 -384.23916 374.5328 18.631859 -339.08438 0 2094500 -339.08458 -339.08458 1.207666 -0.26686538 0.48760714 3.4022563 -339.08458 0 2094600 -339.08458 -339.08458 -0.064281086 0.36187247 -0.03906114 -0.51565458 -339.08458 0 2094700 -339.08458 -339.08458 -0.11965296 -0.26609166 0.043344975 -0.13621219 -339.08458 0 2094800 -339.08458 -339.08458 -0.025340126 -0.02198595 0.0027957511 -0.05683018 -339.08458 0 2094900 -339.08458 -339.08458 0.0041965412 0.0032504822 0.0057797765 0.0035593648 -339.08458 0 2095000 -339.08458 -339.08458 -0.0019146912 -0.0028790559 -0.0013822544 -0.0014827631 -339.08458 0 2095100 -339.08458 -339.08458 0.00034403929 0.00063440464 0.0002462389 0.00015147432 -339.08458 0 2095198 -339.08458 -339.08458 -1.8777981e-08 -1.1241884e-07 1.3607622e-07 -7.9991318e-08 -339.08458 0 Loop time of 28.8825 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.084381989 -339.084582869 -339.084582869 Force two-norm initial, final = 0.637572 2.3101e-10 Force max component initial, final = 0.456149 1.6148e-10 Final line search alpha, max atom move = 1 1.6148e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.942 | 26.942 | 26.942 | 0.0 | 93.28 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.40 Comm | 0.46327 | 0.46327 | 0.46327 | 0.0 | 1.60 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.01 Other | | 1.358 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76818 ave 76818 max 76818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76818 Ave neighs/atom = 662.224 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095198 -339.06193 -339.06193 27.152385 -419.28871 362.2976 138.44827 -339.06193 0 2095200 -339.06213 -339.06213 15.027101 36.903868 4.6843056 3.493129 -339.06213 0 2095300 -339.06227 -339.06227 0.22335014 -0.64976543 0.87454592 0.44526992 -339.06227 0 2095400 -339.06227 -339.06227 0.16139467 0.38527787 -0.38589125 0.4847974 -339.06227 0 2095500 -339.06227 -339.06227 0.13661799 0.68008042 0.24471652 -0.51494297 -339.06227 0 2095600 -339.06227 -339.06227 -0.16968603 -0.024015128 -0.1553567 -0.32968627 -339.06227 0 2095700 -339.06227 -339.06227 -0.019532369 0.0082499333 -0.043496998 -0.023350041 -339.06227 0 2095709 -339.06227 -339.06227 -0.041976199 -0.0090599598 -0.039326066 -0.077542571 -339.06227 0 Loop time of 18.794 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 = -339.061933237 -339.062269699 -339.062269699 Force two-norm initial, final = 0.679948 0.000106751 Force max component initial, final = 0.497767 9.20512e-05 Final line search alpha, max atom move = 1 9.20512e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.263 | 17.263 | 17.263 | 0.0 | 91.85 Neigh | 0.35776 | 0.35776 | 0.35776 | 0.0 | 1.90 Comm | 0.40648 | 0.40648 | 0.40648 | 0.0 | 2.16 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.7654 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76786 ave 76786 max 76786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76786 Ave neighs/atom = 661.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095709 -339.02685 -339.02685 41.022042 -421.50102 336.07324 208.4939 -339.02685 0 2095800 -339.02737 -339.02737 -1.9444353 -4.845943 1.6250825 -2.6124453 -339.02737 0 2095900 -339.02737 -339.02737 -0.55015596 -0.51891161 -0.46888278 -0.66267349 -339.02737 0 2096000 -339.02737 -339.02737 -0.27480244 -0.48196523 0.16883223 -0.5112743 -339.02737 0 2096100 -339.02737 -339.02737 -0.14713772 -0.26537494 -0.010119836 -0.16591839 -339.02737 0 2096200 -339.02737 -339.02737 0.0015010283 -0.0027115452 -0.0031907648 0.010405395 -339.02737 0 2096300 -339.02737 -339.02737 0.01743343 0.012969899 0.014928544 0.024401846 -339.02737 0 2096347 -339.02737 -339.02737 -0.00078243895 0.00020510636 -0.00064590413 -0.0019065191 -339.02737 0 Loop time of 23.6903 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.026845738 -339.027369921 -339.027369921 Force two-norm initial, final = 0.690543 3.04608e-06 Force max component initial, final = 0.500412 2.26327e-06 Final line search alpha, max atom move = 1 2.26327e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.622 | 21.622 | 21.622 | 0.0 | 91.27 Neigh | 0.61743 | 0.61743 | 0.61743 | 0.0 | 2.61 Comm | 0.4479 | 0.4479 | 0.4479 | 0.0 | 1.89 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.01 Other | | 1.001 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 56 Dangerous builds = 33 All done Total wall time: 21:53:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (4.93938 2.85175 135.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58584 5.70351 6.98534 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -337.92778 -337.92778 1403.7037 -1618.9212 -1618.9212 7448.9535 -337.92778 0 100 -338.37358 -338.37358 262.16472 583.68902 172.16491 30.640237 -338.37358 0 200 -338.3807 -338.3807 8.7551084 28.095796 -12.83694 11.006469 -338.3807 0 300 -338.96607 -338.96607 -844.31654 -1037.4236 160.97025 -1656.4963 -338.96607 0 400 -339.04121 -339.04121 -0.29508073 -45.021593 -30.877781 75.014131 -339.04121 0 500 -339.07394 -339.07394 99.305697 140.9911 185.30164 -28.37565 -339.07394 0 600 -339.08295 -339.08295 -4.2989968 33.291138 -7.1590974 -39.029031 -339.08295 0 700 -339.08689 -339.08689 83.944346 -84.895236 -112.20769 448.93596 -339.08689 0 800 -339.09476 -339.09476 -23.861748 -8.6081295 -56.202409 -6.774706 -339.09476 0 900 -339.09944 -339.09944 -4.9267561 -1.7307798 -9.512802 -3.5366865 -339.09944 0 1000 -339.09967 -339.09967 -12.874493 10.625511 -27.759228 -21.489761 -339.09967 0 1100 -339.09984 -339.09984 -11.735339 -7.5193336 -18.966154 -8.7205301 -339.09984 0 1200 -339.1 -339.1 0.72254171 -0.24864221 2.5593055 -0.14303813 -339.1 0 1300 -339.10004 -339.10004 -1.1027384 -1.332441 -1.3006796 -0.67509459 -339.10004 0 1400 -339.10006 -339.10006 0.31448621 0.96168251 0.20771614 -0.22594004 -339.10006 0 1500 -339.10008 -339.10008 5.3849315 7.2053283 -1.7876201 10.737086 -339.10008 0 1600 -339.10011 -339.10011 0.73879149 0.76859485 0.12206762 1.325712 -339.10011 0 1700 -339.10012 -339.10012 -2.0077321 -0.15808661 -3.1005763 -2.7645335 -339.10012 0 1800 -339.10012 -339.10012 -0.023848366 1.1705396 -1.2297779 -0.012306736 -339.10012 0 1900 -339.10012 -339.10012 -2.6691505 -4.5131671 0.070381176 -3.5646656 -339.10012 0 2000 -339.10012 -339.10012 -0.27003221 0.39863341 0.0097890652 -1.2185191 -339.10012 0 2100 -339.10012 -339.10012 -0.15361111 -0.077111737 0.10238469 -0.48610629 -339.10012 0 2200 -339.10012 -339.10012 -0.12464803 -0.081174562 -0.20139412 -0.091375409 -339.10012 0 2300 -339.10012 -339.10012 -0.26033848 -0.091553654 -0.068881931 -0.62057987 -339.10012 0 2400 -339.10012 -339.10012 -0.11809509 -0.17156946 0.017478248 -0.20019406 -339.10012 0 2500 -339.10012 -339.10012 -0.055873858 -0.097378317 -0.095467123 0.025223864 -339.10012 0 2600 -339.10012 -339.10012 -0.018804079 -0.018075113 -0.012031263 -0.02630586 -339.10012 0 2700 -339.10012 -339.10012 0.020191709 0.063270401 0.033406345 -0.036101621 -339.10012 0 2800 -339.10012 -339.10012 -0.017946492 -0.021140113 -0.050607196 0.017907833 -339.10012 0 2900 -339.10012 -339.10012 0.015925899 0.015030496 0.0063998156 0.026347384 -339.10012 0 3000 -339.10012 -339.10012 -4.7448886e-06 0.00055808878 -0.00049338933 -7.8934124e-05 -339.10012 0 3100 -339.10012 -339.10012 -1.8452748e-05 -7.7443925e-06 -6.5056816e-05 1.7442964e-05 -339.10012 0 3194 -339.10012 -339.10012 -3.0588096e-06 -2.6783348e-06 -3.4773075e-06 -3.0207865e-06 -339.10012 0 Loop time of 128.55 on 1 procs for 3194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.927780761 -339.100122261 -339.100122261 Force two-norm initial, final = 10.002 9.06473e-09 Force max component initial, final = 8.84431 4.141e-09 Final line search alpha, max atom move = 1 4.141e-09 Iterations, force evaluations = 3194 6386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.12 | 110.12 | 110.12 | 0.0 | 85.66 Neigh | 10.421 | 10.421 | 10.421 | 0.0 | 8.11 Comm | 2.6923 | 2.6923 | 2.6923 | 0.0 | 2.09 Output | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.298 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77026 ave 77026 max 77026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77026 Ave neighs/atom = 664.017 Neighbor list builds = 931 Dangerous builds = 572 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3194 -339.06308 -339.06308 57.47199 -3274.6102 3205.3852 241.64097 -339.06308 0 3200 -339.08187 -339.08187 -499.1386 460.28486 -1385.3507 -572.34995 -339.08187 0 3300 -339.08842 -339.08842 -3.8346953 4.6433392 -5.9208558 -10.226569 -339.08842 0 3400 -339.08879 -339.08879 -1.3471172 27.374157 -14.320921 -17.094588 -339.08879 0 3500 -339.08888 -339.08888 -13.213965 -9.8072183 -7.1550367 -22.679639 -339.08888 0 3600 -339.08904 -339.08904 -2.9728974 -2.7619427 -14.891726 8.7349769 -339.08904 0 3700 -339.08907 -339.08907 -2.1348663 -2.9228946 -1.7025274 -1.7791768 -339.08907 0 3800 -339.08909 -339.08909 -2.4866369 -4.6431045 0.63375984 -3.4505661 -339.08909 0 3900 -339.08909 -339.08909 -0.5915541 3.4206277 -5.4208473 0.22555723 -339.08909 0 4000 -339.08909 -339.08909 0.015770991 0.26034639 0.30020243 -0.51323585 -339.08909 0 4100 -339.08909 -339.08909 0.063191815 0.11957986 0.33845725 -0.26846166 -339.08909 0 4200 -339.08909 -339.08909 -0.14733724 -0.74572486 -0.12991038 0.43362352 -339.08909 0 4300 -339.08909 -339.08909 -0.4056197 -0.33556235 -0.51125167 -0.37004506 -339.08909 0 4400 -339.08909 -339.08909 0.0080994093 -0.083103751 0.013211014 0.094190964 -339.08909 0 4500 -339.08909 -339.08909 0.044505203 -0.042613772 -0.026316123 0.2024455 -339.08909 0 4600 -339.08909 -339.08909 0.0078147752 0.12921009 -0.072319389 -0.033446371 -339.08909 0 4700 -339.08909 -339.08909 0.0030899167 0.0032169867 0.0028957499 0.0031570133 -339.08909 0 4800 -339.08909 -339.08909 3.4889514e-06 -1.4782841e-05 4.6692794e-05 -2.1443099e-05 -339.08909 0 4856 -339.08909 -339.08909 0.0004510899 0.00050339734 0.0004283315 0.00042154086 -339.08909 0 Loop time of 62.7468 on 1 procs for 1662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.063075692 -339.089091956 -339.089091956 Force two-norm initial, final = 5.44999 1.23098e-06 Force max component initial, final = 3.88711 5.9975e-07 Final line search alpha, max atom move = 1 5.9975e-07 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.502 | 56.502 | 56.502 | 0.0 | 90.05 Neigh | 2.3436 | 2.3436 | 2.3436 | 0.0 | 3.73 Comm | 1.1345 | 1.1345 | 1.1345 | 0.0 | 1.81 Output | 0.017348 | 0.017348 | 0.017348 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.749 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 191 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -339.08878 -339.08878 0.37960954 -62.655194 61.864181 1.9298417 -339.08878 0 4900 -339.08878 -339.08878 -0.7271704 -0.50560245 -0.45907918 -1.2168296 -339.08878 0 5000 -339.08878 -339.08878 0.16624874 0.17348309 0.20002574 0.1252374 -339.08878 0 5100 -339.08878 -339.08878 -0.0052424059 -0.010551271 -0.012842122 0.0076661751 -339.08878 0 5200 -339.08878 -339.08878 -0.0018599688 0.0012517065 0.0010732929 -0.0079049058 -339.08878 0 5300 -339.08878 -339.08878 1.0064473e-05 1.0591015e-05 9.4841791e-06 1.0118225e-05 -339.08878 0 5400 -339.08878 -339.08878 -5.4131086e-08 -2.3221542e-07 1.2227335e-07 -5.2451187e-08 -339.08878 0 5500 -339.08878 -339.08878 -3.835956e-08 -2.854637e-08 -5.1729403e-08 -3.4802907e-08 -339.08878 0 5510 -339.08878 -339.08878 -2.6307845e-09 -1.1847261e-08 1.0413343e-09 2.9135727e-09 -339.08878 0 Loop time of 23.7125 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.088777173 -339.088782185 -339.088782185 Force two-norm initial, final = 0.104584 1.74567e-11 Force max component initial, final = 0.0743819 1.40655e-11 Final line search alpha, max atom move = 1 1.40655e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.204 | 22.204 | 22.204 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36116 | 0.36116 | 0.36116 | 0.0 | 1.52 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 1.145 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76874 ave 76874 max 76874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76874 Ave neighs/atom = 662.707 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 : 5510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5510 -339.08787 -339.08787 0.90885828 -63.905692 61.078893 5.5533729 -339.08787 0 5600 -339.08787 -339.08787 0.27580716 -0.048086947 0.52798186 0.34752657 -339.08787 0 5700 -339.08787 -339.08787 0.2416221 0.03496183 0.16192202 0.52798246 -339.08787 0 5800 -339.08787 -339.08787 -0.0053025843 -0.0086744342 -0.0076548764 0.00042155781 -339.08787 0 5900 -339.08787 -339.08787 -2.202378e-06 -1.6306565e-06 3.2272164e-06 -8.203694e-06 -339.08787 0 6000 -339.08787 -339.08787 1.1187243e-08 -1.4693388e-08 1.1692371e-08 3.6562747e-08 -339.08787 0 6051 -339.08787 -339.08787 -8.0080733e-09 -9.1361043e-09 -9.5882603e-09 -5.2998553e-09 -339.08787 0 Loop time of 19.7081 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087866716 -339.087871952 -339.087871952 Force two-norm initial, final = 0.105195 2.68487e-11 Force max component initial, final = 0.0758665 1.13821e-11 Final line search alpha, max atom move = 1 1.13821e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52083 | 0.52083 | 0.52083 | 0.0 | 2.64 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.01 Other | | 0.5998 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76874 ave 76874 max 76874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76874 Ave neighs/atom = 662.707 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 : 6051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6051 -339.08638 -339.08638 1.8174277 -65.04056 61.428134 9.0647082 -339.08638 0 6100 -339.08639 -339.08639 -0.57964602 -0.41952296 -1.5074929 0.18807776 -339.08639 0 6200 -339.08639 -339.08639 0.055923042 0.11998424 0.080333761 -0.032548871 -339.08639 0 6300 -339.08639 -339.08639 0.013561918 0.020352471 0.031581179 -0.011247896 -339.08639 0 6400 -339.08639 -339.08639 -0.011481843 0.015090076 -0.022914456 -0.02662115 -339.08639 0 6500 -339.08639 -339.08639 -6.0333109e-08 3.4629471e-07 -5.3896237e-07 1.1668337e-08 -339.08639 0 6600 -339.08639 -339.08639 -1.0753542e-07 -1.3162518e-07 -2.7446093e-07 8.347986e-08 -339.08639 0 6628 -339.08639 -339.08639 -9.2350064e-08 -1.8468134e-07 -2.6427562e-08 -6.5941287e-08 -339.08639 0 Loop time of 20.9583 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.086383558 -339.08638928 -339.08638928 Force two-norm initial, final = 0.106823 2.37706e-10 Force max component initial, final = 0.0772138 2.19262e-10 Final line search alpha, max atom move = 1 2.19262e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 93.50 Neigh | 0.02427 | 0.02427 | 0.02427 | 0.0 | 0.12 Comm | 0.45474 | 0.45474 | 0.45474 | 0.0 | 2.17 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.017861 | 0.017861 | 0.017861 | 0.0 | 0.09 Other | | 0.8651 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76818 ave 76818 max 76818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76818 Ave neighs/atom = 662.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6628 -339.08436 -339.08436 1.6538462 -65.04881 58.02225 11.988098 -339.08436 0 6700 -339.08436 -339.08436 -0.48342112 -0.82752516 0.34390562 -0.96664381 -339.08436 0 6800 -339.08436 -339.08436 0.017043551 -0.042846276 0.009291841 0.084685088 -339.08436 0 6900 -339.08436 -339.08436 -0.036516695 -0.025842191 -0.0063454489 -0.077362446 -339.08436 0 7000 -339.08436 -339.08436 -0.00070240049 0.008143031 -0.0092302784 -0.0010199541 -339.08436 0 7088 -339.08436 -339.08436 2.3175283e-05 2.5640924e-05 3.1497574e-05 1.238735e-05 -339.08436 0 Loop time of 16.6744 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.08435543 -339.084361506 -339.084361506 Force two-norm initial, final = 0.104569 5.20156e-08 Force max component initial, final = 0.0772238 3.73907e-08 Final line search alpha, max atom move = 1 3.73907e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.656 | 15.656 | 15.656 | 0.0 | 93.89 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 0.14 Comm | 0.19327 | 0.19327 | 0.19327 | 0.0 | 1.16 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.01 Other | | 0.7997 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76818 ave 76818 max 76818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76818 Ave neighs/atom = 662.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7088 -339.08181 -339.08181 2.2860157 -67.185143 58.91212 15.13107 -339.08181 0 7100 -339.08182 -339.08182 1.8644863 -0.67809551 1.2761735 4.9953808 -339.08182 0 7200 -339.08182 -339.08182 -0.43285618 -0.60491913 0.27160616 -0.96525557 -339.08182 0 7300 -339.08182 -339.08182 -0.01171455 0.080464637 -0.041795291 -0.073812997 -339.08182 0 7400 -339.08182 -339.08182 -0.00025619957 0.0058636895 -0.0044190707 -0.0022132175 -339.08182 0 7477 -339.08182 -339.08182 -3.1291327e-05 0.0011066656 0.0011554354 -0.002355975 -339.08182 0 Loop time of 14.16 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.081810896 -339.081817759 -339.081817759 Force two-norm initial, final = 0.107752 3.55786e-06 Force max component initial, final = 0.0797603 2.79693e-06 Final line search alpha, max atom move = 1 2.79693e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 93.12 Neigh | 0.028092 | 0.028092 | 0.028092 | 0.0 | 0.20 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 1.14 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.01 Other | | 0.7838 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76818 ave 76818 max 76818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76818 Ave neighs/atom = 662.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7477 -339.07878 -339.07878 5.8051319 -67.550772 60.360819 24.605349 -339.07878 0 7500 -339.07878 -339.07878 -0.97593508 -0.70094738 -1.5861479 -0.64070997 -339.07878 0 7600 -339.07878 -339.07878 -0.30766707 0.22574154 -0.38176776 -0.76697498 -339.07878 0 7700 -339.07878 -339.07878 0.13307152 -0.12090693 0.24299993 0.27712155 -339.07878 0 7800 -339.07878 -339.07878 0.08483446 0.13960008 0.047181234 0.067722066 -339.07878 0 7900 -339.07878 -339.07878 -0.00017972072 0.0012968987 -0.0045032289 0.002667168 -339.07878 0 8000 -339.07878 -339.07878 -3.9625363e-05 -6.2346247e-05 -3.5475657e-05 -2.1054184e-05 -339.07878 0 8100 -339.07878 -339.07878 1.4357861e-08 5.3614589e-07 -9.013526e-07 4.0828029e-07 -339.07878 0 8103 -339.07878 -339.07878 -3.1286555e-08 -8.9070349e-08 -3.9859647e-08 3.507033e-08 -339.07878 0 Loop time of 22.6741 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.078776103 -339.078784333 -339.078784333 Force two-norm initial, final = 0.11166 1.7922e-10 Force max component initial, final = 0.0801946 1.0575e-10 Final line search alpha, max atom move = 1 1.0575e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.304 | 21.304 | 21.304 | 0.0 | 93.96 Neigh | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.11 Comm | 0.2444 | 0.2444 | 0.2444 | 0.0 | 1.08 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.10 Other | | 1.08 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8103 -339.07529 -339.07529 4.2793692 -67.772739 59.376027 21.23482 -339.07529 0 8200 -339.0753 -339.0753 -1.0139376 -1.3947458 -0.85610477 -0.79096236 -339.0753 0 8300 -339.0753 -339.0753 -0.015864201 0.20639387 -0.14877732 -0.10520915 -339.0753 0 8400 -339.0753 -339.0753 0.020032363 0.035671257 0.03515281 -0.010726978 -339.0753 0 8500 -339.0753 -339.0753 0.00015773399 0.0013571817 0.0012191718 -0.0021031516 -339.0753 0 8518 -339.0753 -339.0753 0.0013814714 0.0013839671 0.0014368295 0.0013236176 -339.0753 0 Loop time of 15.1805 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 = -339.075287762 -339.075296335 -339.075296335 Force two-norm initial, final = 0.110179 2.86633e-06 Force max component initial, final = 0.0804587 1.70569e-06 Final line search alpha, max atom move = 1 1.70569e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 93.53 Neigh | 0.052348 | 0.052348 | 0.052348 | 0.0 | 0.34 Comm | 0.25873 | 0.25873 | 0.25873 | 0.0 | 1.70 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.6699 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8518 -339.07137 -339.07137 4.808861 -68.566787 59.167829 23.825542 -339.07137 0 8600 -339.07138 -339.07138 0.52079016 0.61039505 -0.13517112 1.0871466 -339.07138 0 8700 -339.07138 -339.07138 -0.090094137 -0.1223947 -0.26595876 0.11807106 -339.07138 0 8800 -339.07138 -339.07138 -0.045918176 -0.012547799 -0.15852237 0.033315642 -339.07138 0 8900 -339.07138 -339.07138 0.042676912 0.027545876 0.047002571 0.05348229 -339.07138 0 9000 -339.07138 -339.07138 0.00016354494 -0.00014898744 0.00053563194 0.00010399032 -339.07138 0 9090 -339.07138 -339.07138 1.3990204e-07 7.9209922e-07 -1.2453551e-06 8.7296198e-07 -339.07138 0 Loop time of 20.7547 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 = -339.071371534 -339.071381041 -339.071381041 Force two-norm initial, final = 0.11152 2.97861e-09 Force max component initial, final = 0.0814018 1.4784e-09 Final line search alpha, max atom move = 1 1.4784e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.338 | 19.338 | 19.338 | 0.0 | 93.17 Neigh | 0.092798 | 0.092798 | 0.092798 | 0.0 | 0.45 Comm | 0.38113 | 0.38113 | 0.38113 | 0.0 | 1.84 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 0.9411 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9090 -339.06706 -339.06706 5.3086039 -68.856005 58.530463 26.251355 -339.06706 0 9100 -339.06706 -339.06706 -0.20820099 8.5799836 -2.3436385 -6.860948 -339.06706 0 9200 -339.06707 -339.06707 -0.0019137641 -0.08917117 0.047763061 0.035666816 -339.06707 0 9300 -339.06707 -339.06707 -0.035590573 0.013139367 -0.023328042 -0.096583043 -339.06707 0 9400 -339.06707 -339.06707 0.0028131883 -0.0053877927 0.0043433805 0.009483977 -339.06707 0 9500 -339.06707 -339.06707 -0.00062105769 -0.00034425913 -0.00089932728 -0.00061958667 -339.06707 0 9600 -339.06707 -339.06707 1.6797247e-09 2.0305165e-09 3.7106039e-09 -7.0194646e-10 -339.06707 0 9665 -339.06707 -339.06707 3.3143007e-09 4.1598799e-09 6.5875197e-09 -8.0449746e-10 -339.06707 0 Loop time of 20.9643 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.067055955 -339.067066356 -339.067066356 Force two-norm initial, final = 0.112132 1.66056e-11 Force max component initial, final = 0.0817457 7.82029e-12 Final line search alpha, max atom move = 1 7.82029e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 93.60 Neigh | 0.096931 | 0.096931 | 0.096931 | 0.0 | 0.46 Comm | 0.36533 | 0.36533 | 0.36533 | 0.0 | 1.74 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.8771 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76802 ave 76802 max 76802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76802 Ave neighs/atom = 662.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9665 -339.06237 -339.06237 5.7722258 -69.00969 57.833465 28.492902 -339.06237 0 9700 -339.06238 -339.06238 -2.2030254 -1.921768 1.2721701 -5.9594783 -339.06238 0 9800 -339.06238 -339.06238 -0.033447484 0.22131954 -0.29728769 -0.024374307 -339.06238 0 9900 -339.06238 -339.06238 0.054075702 0.050024455 -0.032131448 0.1443341 -339.06238 0 10000 -339.06238 -339.06238 -0.00082831403 -0.00051060093 -0.0034479562 0.0014736151 -339.06238 0 10100 -339.06238 -339.06238 1.4658884e-08 1.1428591e-07 1.4402776e-08 -8.4712034e-08 -339.06238 0 10165 -339.06238 -339.06238 -5.0132726e-08 -2.2993715e-08 -7.7955439e-08 -4.9449026e-08 -339.06238 0 Loop time of 18.2442 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.062372002 -339.062383287 -339.062383287 Force two-norm initial, final = 0.112595 1.32287e-10 Force max component initial, final = 0.0819287 9.25446e-11 Final line search alpha, max atom move = 1 9.25446e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 92.99 Neigh | 0.093156 | 0.093156 | 0.093156 | 0.0 | 0.51 Comm | 0.38981 | 0.38981 | 0.38981 | 0.0 | 2.14 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.7948 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76786 ave 76786 max 76786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76786 Ave neighs/atom = 661.948 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 : 10165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10165 -339.05735 -339.05735 5.1580047 -69.088078 57.077026 27.485067 -339.05735 0 10200 -339.05736 -339.05736 0.78216835 1.158391 1.0023028 0.18581128 -339.05736 0 10300 -339.05736 -339.05736 0.052724836 -0.12311259 0.094266293 0.1870208 -339.05736 0 10400 -339.05736 -339.05736 -0.034713693 -0.14748697 -0.21991258 0.26325846 -339.05736 0 10500 -339.05736 -339.05736 -0.0085587967 -0.013547976 -0.020691697 0.0085632826 -339.05736 0 10504 -339.05736 -339.05736 -0.070217915 -0.089056589 -0.08349378 -0.038103377 -339.05736 0 Loop time of 12.3927 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.057351087 -339.057362976 -339.057362976 Force two-norm initial, final = 0.111828 0.000152186 Force max component initial, final = 0.0820224 0.000105737 Final line search alpha, max atom move = 1 0.000105737 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 91.41 Neigh | 0.07256 | 0.07256 | 0.07256 | 0.0 | 0.59 Comm | 0.33175 | 0.33175 | 0.33175 | 0.0 | 2.68 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.6595 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76786 ave 76786 max 76786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76786 Ave neighs/atom = 661.948 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 : 10504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10504 -339.05202 -339.05202 5.8903821 -69.045557 56.180925 30.535779 -339.05202 0 10600 -339.05204 -339.05204 1.0242424 0.79199593 -0.45734892 2.7380802 -339.05204 0 10700 -339.05204 -339.05204 0.055775799 0.048928954 0.043818567 0.074579876 -339.05204 0 10800 -339.05204 -339.05204 0.014080884 0.06081252 0.0089086702 -0.02747854 -339.05204 0 10807 -339.05204 -339.05204 0.016087377 0.058956716 0.038282291 -0.048976875 -339.05204 0 Loop time of 11.0545 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.05202404 -339.05203679 -339.05203679 Force two-norm initial, final = 0.112337 0.000102386 Force max component initial, final = 0.0819725 7.00001e-05 Final line search alpha, max atom move = 1 7.00001e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 93.86 Neigh | 0.088871 | 0.088871 | 0.088871 | 0.0 | 0.80 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 0.64 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Other | | 0.5186 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76778 ave 76778 max 76778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76778 Ave neighs/atom = 661.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10807 -339.04642 -339.04642 6.9505497 -68.62829 55.434979 34.044961 -339.04642 0 10900 -339.04644 -339.04644 0.45945714 0.44130701 0.64231792 0.2947465 -339.04644 0 11000 -339.04644 -339.04644 -0.064335455 -0.044406006 -0.11043484 -0.03816552 -339.04644 0 11100 -339.04644 -339.04644 -0.097946694 -0.071282871 -0.098888832 -0.12366838 -339.04644 0 11200 -339.04644 -339.04644 0.00092778822 -0.001296747 0.0035858001 0.0004943116 -339.04644 0 11300 -339.04644 -339.04644 -0.00083783924 0.0009699759 -0.0014418107 -0.0020416829 -339.04644 0 11400 -339.04644 -339.04644 9.3940193e-06 -0.0010616183 0.0029370705 -0.0018472702 -339.04644 0 11461 -339.04644 -339.04644 -0.001662967 -0.0014759861 -0.0019257549 -0.0015871601 -339.04644 0 Loop time of 23.7871 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.046421774 -339.046435462 -339.046435462 Force two-norm initial, final = 0.112937 3.56976e-06 Force max component initial, final = 0.0814778 2.28622e-06 Final line search alpha, max atom move = 1 2.28622e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.213 | 22.213 | 22.213 | 0.0 | 93.38 Neigh | 0.028029 | 0.028029 | 0.028029 | 0.0 | 0.12 Comm | 0.39028 | 0.39028 | 0.39028 | 0.0 | 1.64 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.08 Other | | 1.137 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76778 ave 76778 max 76778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76778 Ave neighs/atom = 661.879 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 : 11461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11461 -339.04058 -339.04058 7.2455911 -68.32526 54.470732 35.591302 -339.04058 0 11500 -339.04059 -339.04059 -1.7184122 -2.3233505 1.3317829 -4.163669 -339.04059 0 11600 -339.04059 -339.04059 -0.90936683 -0.75334179 -0.3781289 -1.5966298 -339.04059 0 11700 -339.04059 -339.04059 0.10031928 0.28838887 0.045473608 -0.032904646 -339.04059 0 11800 -339.04059 -339.04059 -0.056620831 0.030017293 -0.14811632 -0.05176347 -339.04059 0 11843 -339.04059 -339.04059 -0.0072408392 0.003833997 0.046346616 -0.07190313 -339.04059 0 Loop time of 13.9991 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.040575356 -339.040589765 -339.040589765 Force two-norm initial, final = 0.112747 0.000103995 Force max component initial, final = 0.0811188 8.53654e-05 Final line search alpha, max atom move = 1 8.53654e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.024 | 13.024 | 13.024 | 0.0 | 93.03 Neigh | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.83 Comm | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.88 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.5946 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76746 ave 76746 max 76746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76746 Ave neighs/atom = 661.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -339.03452 -339.03452 7.5153669 -67.832987 53.5426 36.836487 -339.03452 0 11900 -339.03453 -339.03453 -0.52905781 1.1419581 -5.3386508 2.6095192 -339.03453 0 12000 -339.03453 -339.03453 -0.31705271 -0.24204306 -0.62929399 -0.07982109 -339.03453 0 12100 -339.03453 -339.03453 -0.041117994 -0.098529468 0.088768314 -0.11359283 -339.03453 0 12200 -339.03453 -339.03453 0.11024364 0.096062269 0.14202691 0.092641733 -339.03453 0 12300 -339.03453 -339.03453 0.0027144819 0.0059230054 0.0035059944 -0.0012855541 -339.03453 0 12400 -339.03453 -339.03453 -0.00089493941 -0.00089725515 -0.00065451354 -0.0011330496 -339.03453 0 12500 -339.03453 -339.03453 1.6467942e-05 -1.0415005e-05 -1.7207656e-05 7.7026487e-05 -339.03453 0 12516 -339.03453 -339.03453 8.0646521e-05 0.00018146783 8.2733638e-05 -2.2261907e-05 -339.03453 0 Loop time of 24.364 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.034515209 -339.034530231 -339.034530231 Force two-norm initial, final = 0.112318 2.40735e-07 Force max component initial, final = 0.0805352 2.15465e-07 Final line search alpha, max atom move = 1 2.15465e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.752 | 22.752 | 22.752 | 0.0 | 93.38 Neigh | 0.027917 | 0.027917 | 0.027917 | 0.0 | 0.11 Comm | 0.42382 | 0.42382 | 0.42382 | 0.0 | 1.74 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 1.159 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12516 -339.02827 -339.02827 7.7611005 -67.229452 52.469765 38.042989 -339.02827 0 12600 -339.02829 -339.02829 0.95739785 3.3834325 0.078699254 -0.58993819 -339.02829 0 12700 -339.02829 -339.02829 -0.70443377 -0.53089993 -1.2375602 -0.34484123 -339.02829 0 12800 -339.02829 -339.02829 -0.248687 -0.37032167 -0.2869146 -0.088824738 -339.02829 0 12900 -339.02829 -339.02829 0.016868295 0.076442257 0.05835744 -0.084194812 -339.02829 0 13000 -339.02829 -339.02829 0.015983766 0.024041802 -0.01313534 0.037044835 -339.02829 0 13100 -339.02829 -339.02829 0.0097358242 0.023372247 0.007812136 -0.0019769109 -339.02829 0 13200 -339.02829 -339.02829 0.013567903 0.0083550371 0.0010216482 0.031327023 -339.02829 0 13228 -339.02829 -339.02829 0.014230193 0.013107962 0.013575095 0.016007523 -339.02829 0 Loop time of 25.7765 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.028271404 -339.028286873 -339.028286873 Force two-norm initial, final = 0.111707 3.55598e-05 Force max component initial, final = 0.0798195 1.9005e-05 Final line search alpha, max atom move = 1 1.9005e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.082 | 24.082 | 24.082 | 0.0 | 93.43 Neigh | 0.071784 | 0.071784 | 0.071784 | 0.0 | 0.28 Comm | 0.51345 | 0.51345 | 0.51345 | 0.0 | 1.99 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 0.01 Other | | 1.107 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13228 -339.02187 -339.02187 7.9773043 -66.49234 51.408526 39.015727 -339.02187 0 13300 -339.02189 -339.02189 0.98799876 0.31239315 -1.8869933 4.5385964 -339.02189 0 13400 -339.02189 -339.02189 0.16326884 0.059208311 0.12566506 0.30493315 -339.02189 0 13500 -339.02189 -339.02189 -0.11994014 -0.097986916 -0.16084231 -0.10099119 -339.02189 0 13600 -339.02189 -339.02189 0.0024284587 0.0079695976 0.0082726959 -0.0089569174 -339.02189 0 13700 -339.02189 -339.02189 -0.00014198343 0.00059466746 -0.00011087145 -0.00090974629 -339.02189 0 13800 -339.02189 -339.02189 2.2597901e-05 0.00011651906 -4.2822737e-05 -5.9026156e-06 -339.02189 0 13900 -339.02189 -339.02189 1.1407073e-06 -9.6574533e-07 6.8827942e-06 -2.4949271e-06 -339.02189 0 14000 -339.02189 -339.02189 -7.1232948e-09 -7.5091553e-09 -9.2164746e-09 -4.6442545e-09 -339.02189 0 14100 -339.02189 -339.02189 5.0780652e-10 3.1399399e-09 2.3215236e-09 -3.938044e-09 -339.02189 0 14109 -339.02189 -339.02189 2.7885688e-09 5.1250313e-09 4.4011949e-09 -1.16052e-09 -339.02189 0 Loop time of 31.9282 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.021873425 -339.021889438 -339.021889438 Force two-norm initial, final = 0.110901 8.69171e-12 Force max component initial, final = 0.0789452 6.08532e-12 Final line search alpha, max atom move = 1 6.08532e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.719 | 29.719 | 29.719 | 0.0 | 93.08 Neigh | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.37 Comm | 0.45151 | 0.45151 | 0.45151 | 0.0 | 1.41 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.043002 | 0.043002 | 0.043002 | 0.0 | 0.13 Other | | 1.597 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14109 -339.01535 -339.01535 8.1293973 -65.665265 50.27287 39.780587 -339.01535 0 14200 -339.01537 -339.01537 -2.0768513 -0.8805137 -1.4743913 -3.8756489 -339.01537 0 14300 -339.01537 -339.01537 0.18539711 0.53428512 0.34977252 -0.32786632 -339.01537 0 14400 -339.01537 -339.01537 -0.019167475 0.050095506 0.073311523 -0.18090946 -339.01537 0 14500 -339.01537 -339.01537 0.061610902 0.082437583 0.057903568 0.044491553 -339.01537 0 14600 -339.01537 -339.01537 0.0021321092 -0.0015013423 -0.0025250525 0.010422723 -339.01537 0 14700 -339.01537 -339.01537 -0.015431444 -0.018676289 -0.017623769 -0.0099942738 -339.01537 0 14789 -339.01537 -339.01537 0.0013187166 0.0015176701 0.0021216971 0.00031678258 -339.01537 0 Loop time of 24.6458 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.015350707 -339.015366947 -339.015366947 Force two-norm initial, final = 0.109886 3.90287e-06 Force max component initial, final = 0.0779641 2.51899e-06 Final line search alpha, max atom move = 1 2.51899e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.15 | 23.15 | 23.15 | 0.0 | 93.93 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.41 Comm | 0.40962 | 0.40962 | 0.40962 | 0.0 | 1.66 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.01 Other | | 0.9842 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 14789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14789 -339.00873 -339.00873 7.4302524 -64.715782 48.188984 38.817555 -339.00873 0 14800 -339.00874 -339.00874 -2.7622333 0.35354887 -1.015697 -7.6245519 -339.00874 0 14900 -339.00875 -339.00875 -0.37324425 0.37147658 -0.19789694 -1.2933124 -339.00875 0 15000 -339.00875 -339.00875 0.060392196 0.024836265 -0.014682468 0.17102279 -339.00875 0 15100 -339.00875 -339.00875 0.020076556 0.024781515 0.070410071 -0.034961918 -339.00875 0 15200 -339.00875 -339.00875 0.010335271 0.08157582 -0.043941846 -0.0066281604 -339.00875 0 15300 -339.00875 -339.00875 0.08608174 0.11128037 -0.015255868 0.16222072 -339.00875 0 15400 -339.00875 -339.00875 0.034813686 0.054096722 0.042778737 0.0075656005 -339.00875 0 15500 -339.00875 -339.00875 -0.0014983781 -0.0018488695 0.0096961821 -0.012342447 -339.00875 0 15600 -339.00875 -339.00875 0.0020810929 -0.0026807685 0.023500285 -0.014576238 -339.00875 0 15700 -339.00875 -339.00875 0.00017102889 -0.0011543853 5.8556785e-05 0.0016089152 -339.00875 0 15718 -339.00875 -339.00875 -8.6757243e-05 -0.00024379538 0.00082064833 -0.00083712468 -339.00875 0 Loop time of 33.5868 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.008731611 -339.008747911 -339.008747911 Force two-norm initial, final = 0.107278 2.23128e-06 Force max component initial, final = 0.0768378 9.93913e-07 Final line search alpha, max atom move = 1 9.93913e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.504 | 31.504 | 31.504 | 0.0 | 93.80 Neigh | 0.072431 | 0.072431 | 0.072431 | 0.0 | 0.22 Comm | 0.61442 | 0.61442 | 0.61442 | 0.0 | 1.83 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.01 Other | | 1.393 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15718 -339.00204 -339.00204 7.7324348 -64.867455 47.900489 40.16427 -339.00204 0 15800 -339.00206 -339.00206 -3.3761329 -4.6791607 -2.8121252 -2.6371127 -339.00206 0 15900 -339.00206 -339.00206 0.32020728 0.56944933 -0.040364173 0.43153669 -339.00206 0 16000 -339.00206 -339.00206 0.021171342 -0.21091499 0.1341514 0.14027762 -339.00206 0 16100 -339.00206 -339.00206 0.03773781 0.0901877 -0.029716603 0.052742333 -339.00206 0 16200 -339.00206 -339.00206 0.0041342853 -0.097556739 0.020413722 0.089545873 -339.00206 0 16300 -339.00206 -339.00206 -0.028241711 -0.051621622 -0.062397573 0.029294061 -339.00206 0 16400 -339.00206 -339.00206 -0.0059241982 -0.012404259 -0.010576288 0.0052079526 -339.00206 0 16500 -339.00206 -339.00206 -0.0002444233 -0.0012830918 -0.0013819598 0.0019317816 -339.00206 0 16600 -339.00206 -339.00206 0.00056544242 0.0020802085 -0.0015644946 0.0011806133 -339.00206 0 16700 -339.00206 -339.00206 -0.00030179869 7.8696708e-05 -0.00064380856 -0.00034028423 -339.00206 0 16800 -339.00206 -339.00206 3.7996677e-07 -2.7657481e-05 -2.3938113e-05 5.2735494e-05 -339.00206 0 16900 -339.00206 -339.00206 2.8487155e-08 3.3264858e-08 3.7993071e-08 1.4203537e-08 -339.00206 0 Loop time of 42.5965 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.002043744 -339.002060356 -339.002060356 Force two-norm initial, final = 0.107948 6.85085e-11 Force max component initial, final = 0.0770187 4.51088e-11 Final line search alpha, max atom move = 1 4.51088e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.923 | 39.923 | 39.923 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76389 | 0.76389 | 0.76389 | 0.0 | 1.79 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.0028286 | 0.0028286 | 0.0028286 | 0.0 | 0.01 Other | | 1.907 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 16900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16900 -338.99532 -338.99532 8.4099054 -62.517355 46.653367 41.093704 -338.99532 0 17000 -338.99533 -338.99533 -0.76467526 0.46272591 -2.3516876 -0.40506412 -338.99533 0 17100 -338.99533 -338.99533 -0.0040125149 0.45533772 -0.24454304 -0.22283223 -338.99533 0 17200 -338.99533 -338.99533 -0.019431548 -0.27327044 0.16513045 0.049845355 -338.99533 0 17300 -338.99533 -338.99533 0.038914052 -0.0037600749 0.00038732581 0.1201149 -338.99533 0 17378 -338.99533 -338.99533 -0.012679516 -0.014457907 -0.0064240486 -0.017156593 -338.99533 0 Loop time of 17.369 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.995316971 -338.995333383 -338.995333383 Force two-norm initial, final = 0.105711 3.54028e-05 Force max component initial, final = 0.0742299 2.03706e-05 Final line search alpha, max atom move = 1 2.03706e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 94.48 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.58 Comm | 0.17121 | 0.17121 | 0.17121 | 0.0 | 0.99 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.01 Other | | 0.6858 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 17378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17378 -338.98857 -338.98857 8.4270676 -61.274137 45.361747 41.193592 -338.98857 0 17400 -338.98859 -338.98859 1.1809626 1.8896047 0.94766429 0.70561892 -338.98859 0 17500 -338.98859 -338.98859 1.0685581 0.42900405 0.27534788 2.5013225 -338.98859 0 17600 -338.98859 -338.98859 0.018252886 -0.18016917 -0.11032597 0.3452538 -338.98859 0 17700 -338.98859 -338.98859 0.085979995 0.06802478 0.010637443 0.17927776 -338.98859 0 17800 -338.98859 -338.98859 -0.0034129143 -0.056468772 0.0052205562 0.041009473 -338.98859 0 17900 -338.98859 -338.98859 0.0080483554 0.0078887975 0.04761795 -0.031361681 -338.98859 0 18000 -338.98859 -338.98859 0.0043419491 0.019780058 0.015205459 -0.02195967 -338.98859 0 18100 -338.98859 -338.98859 0.0062794269 -0.034170362 0.045044575 0.0079640676 -338.98859 0 18200 -338.98859 -338.98859 0.0021825548 0.00057119512 -0.0021924849 0.0081689543 -338.98859 0 18300 -338.98859 -338.98859 2.0260381e-06 0.0016297647 0.00095103649 -0.0025747231 -338.98859 0 18366 -338.98859 -338.98859 0.0047445859 0.0033986661 0.0017340717 0.00910102 -338.98859 0 Loop time of 35.567 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.988574556 -338.988590857 -338.988590857 Force two-norm initial, final = 0.103937 1.31551e-05 Force max component initial, final = 0.0727546 1.0806e-05 Final line search alpha, max atom move = 1 1.0806e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.043 | 33.043 | 33.043 | 0.0 | 92.90 Neigh | 0.088182 | 0.088182 | 0.088182 | 0.0 | 0.25 Comm | 0.6453 | 0.6453 | 0.6453 | 0.0 | 1.81 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.01 Other | | 1.788 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18366 -338.98184 -338.98184 8.4423694 -59.902396 44.048245 41.181259 -338.98184 0 18400 -338.98186 -338.98186 -0.065759164 -0.046890957 0.70440718 -0.85479372 -338.98186 0 18500 -338.98186 -338.98186 0.05507202 0.037550662 -0.079490193 0.20715559 -338.98186 0 18600 -338.98186 -338.98186 -0.051051118 -0.096210591 -0.092784568 0.035841807 -338.98186 0 18700 -338.98186 -338.98186 0.017038732 0.054897219 0.045663257 -0.049444278 -338.98186 0 18800 -338.98186 -338.98186 -2.2542656e-06 -9.8391794e-06 -9.0455493e-06 1.2121932e-05 -338.98186 0 18900 -338.98186 -338.98186 1.1583621e-07 1.8633492e-07 5.0792406e-08 1.1038132e-07 -338.98186 0 18951 -338.98186 -338.98186 -3.9171171e-09 -4.9887147e-09 -1.1101548e-08 4.3389119e-09 -338.98186 0 Loop time of 21.0881 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.981842226 -338.981858281 -338.981858281 Force two-norm initial, final = 0.101986 5.45693e-11 Force max component initial, final = 0.0711267 1.31813e-11 Final line search alpha, max atom move = 1 1.31813e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 93.49 Neigh | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.55 Comm | 0.41512 | 0.41512 | 0.41512 | 0.0 | 1.97 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.8391 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18951 -338.97514 -338.97514 8.4045634 -58.459967 42.690687 40.98297 -338.97514 0 19000 -338.97516 -338.97516 -0.28543497 -0.81246459 -0.51257082 0.46873049 -338.97516 0 19100 -338.97516 -338.97516 -0.1969588 -0.68729464 0.40772334 -0.31130511 -338.97516 0 19200 -338.97516 -338.97516 -0.097185895 -0.34557485 0.091297141 -0.037279972 -338.97516 0 19300 -338.97516 -338.97516 -0.0032905728 -0.0073327027 -0.0070028811 0.0044638653 -338.97516 0 19400 -338.97516 -338.97516 0.00034332863 -0.00011428138 3.6488124e-05 0.0011077791 -338.97516 0 19500 -338.97516 -338.97516 2.0290672e-08 -8.8602622e-08 1.1499457e-07 3.4480066e-08 -338.97516 0 19560 -338.97516 -338.97516 -1.708264e-09 1.8027504e-09 -1.280704e-08 5.8794971e-09 -338.97516 0 Loop time of 22.0532 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.975144583 -338.975160324 -338.975160324 Force two-norm initial, final = 0.0998471 2.26375e-11 Force max component initial, final = 0.0694147 1.52065e-11 Final line search alpha, max atom move = 1 1.52065e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.614 | 20.614 | 20.614 | 0.0 | 93.47 Neigh | 0.096366 | 0.096366 | 0.096366 | 0.0 | 0.44 Comm | 0.28646 | 0.28646 | 0.28646 | 0.0 | 1.30 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.09 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 1.034 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19560 -338.96851 -338.96851 8.3415252 -56.925706 41.302355 40.647927 -338.96851 0 19600 -338.96852 -338.96852 -0.063430157 -2.0769879 0.22795203 1.6587454 -338.96852 0 19700 -338.96852 -338.96852 -0.41839465 -0.58035664 0.81380216 -1.4886295 -338.96852 0 19800 -338.96852 -338.96852 0.42262832 0.7302029 0.41909561 0.11858646 -338.96852 0 19900 -338.96852 -338.96852 0.035362243 0.03551517 0.26417045 -0.19359889 -338.96852 0 20000 -338.96852 -338.96852 0.029635627 0.044372652 0.020590573 0.023943656 -338.96852 0 20100 -338.96852 -338.96852 0.0018849025 -0.0055295993 0.0070361198 0.0041481871 -338.96852 0 20200 -338.96852 -338.96852 -0.0089698745 -0.0074505846 -0.012094989 -0.0073640498 -338.96852 0 20300 -338.96852 -338.96852 0.002019832 0.0022906887 0.001767193 0.0020016143 -338.96852 0 20346 -338.96852 -338.96852 4.8011652e-08 -2.7708917e-06 2.8640721e-06 5.085453e-08 -338.96852 0 Loop time of 28.4591 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.968505466 -338.968520797 -338.968520797 Force two-norm initial, final = 0.0975363 5.67308e-09 Force max component initial, final = 0.0675937 3.40072e-09 Final line search alpha, max atom move = 1 3.40072e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.341 | 26.341 | 26.341 | 0.0 | 92.56 Neigh | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.35 Comm | 0.51465 | 0.51465 | 0.51465 | 0.0 | 1.81 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.06 Other | | 1.485 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 20346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20346 -338.96195 -338.96195 8.2495517 -55.306865 39.883384 40.172136 -338.96195 0 20400 -338.96196 -338.96196 -0.020011284 1.3798076 0.4631316 -1.9029731 -338.96196 0 20500 -338.96196 -338.96196 0.40249193 -0.0012114462 0.15056404 1.0581232 -338.96196 0 20600 -338.96196 -338.96196 0.0322024 0.055151857 0.040913619 0.00054172322 -338.96196 0 20700 -338.96196 -338.96196 3.1682469e-05 0.00022327017 -7.4313149e-05 -5.3909617e-05 -338.96196 0 20800 -338.96196 -338.96196 -1.7700201e-08 1.6812014e-06 -1.2902087e-06 -4.4409324e-07 -338.96196 0 20900 -338.96196 -338.96196 7.5424415e-08 5.2235879e-08 8.2409769e-08 9.1627596e-08 -338.96196 0 20999 -338.96196 -338.96196 -1.4744682e-09 3.7756268e-09 -2.6712924e-09 -5.5277389e-09 -338.96196 0 Loop time of 23.6195 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.961947788 -338.961962627 -338.961962627 Force two-norm initial, final = 0.0950558 1.57224e-11 Force max component initial, final = 0.0656723 6.56363e-12 Final line search alpha, max atom move = 1 6.56363e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.142 | 22.142 | 22.142 | 0.0 | 93.74 Neigh | 0.051665 | 0.051665 | 0.051665 | 0.0 | 0.22 Comm | 0.31615 | 0.31615 | 0.31615 | 0.0 | 1.34 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.01 Other | | 1.108 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20999 -338.95549 -338.95549 8.9577738 -52.69177 38.435545 41.129546 -338.95549 0 21000 -338.9555 -338.9555 -9.7492256 -9.7818101 -1.1136719 -18.352195 -338.9555 0 21100 -338.95551 -338.95551 -0.29426835 -1.4099098 -0.39901884 0.92612358 -338.95551 0 21200 -338.95551 -338.95551 0.12158172 0.21697278 0.082965167 0.064807213 -338.95551 0 21300 -338.95551 -338.95551 -0.0052835613 0.019510367 -0.016473067 -0.018887984 -338.95551 0 21400 -338.95551 -338.95551 0.0022373349 0.0037218492 0.0038437387 -0.0008535833 -338.95551 0 21500 -338.95551 -338.95551 8.8600456e-08 4.7788679e-08 1.0335483e-07 1.1465786e-07 -338.95551 0 21537 -338.95551 -338.95551 -2.0029244e-08 -2.5424233e-08 -2.0031379e-08 -1.4632122e-08 -338.95551 0 Loop time of 19.5459 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.955494434 -338.955508937 -338.955508937 Force two-norm initial, final = 0.0926391 5.02578e-11 Force max component initial, final = 0.0625678 3.01913e-11 Final line search alpha, max atom move = 1 3.01913e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 92.90 Neigh | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.59 Comm | 0.36182 | 0.36182 | 0.36182 | 0.0 | 1.85 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.9088 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 21537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21537 -338.94917 -338.94917 7.9739764 -51.835808 36.959064 38.798673 -338.94917 0 21600 -338.94918 -338.94918 -1.6529554 -1.0410056 -4.4225017 0.50464105 -338.94918 0 21700 -338.94918 -338.94918 0.020233939 0.031401882 0.0035470592 0.025752876 -338.94918 0 21710 -338.94918 -338.94918 -0.036038795 -0.030630223 -0.018453942 -0.059032222 -338.94918 0 Loop time of 6.37221 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.949167714 -338.949181345 -338.949181345 Force two-norm initial, final = 0.0895982 0.000107186 Force max component initial, final = 0.0615521 7.00965e-05 Final line search alpha, max atom move = 1 7.00965e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8923 | 5.8923 | 5.8923 | 0.0 | 92.47 Neigh | 0.083278 | 0.083278 | 0.083278 | 0.0 | 1.31 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 1.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.01 Other | | 0.2943 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21710 -338.94299 -338.94299 7.7657423 -50.016585 35.440239 37.873572 -338.94299 0 21800 -338.943 -338.943 -0.091499365 -1.9070997 1.781362 -0.14876046 -338.943 0 21900 -338.943 -338.943 -0.23090611 0.0089337713 -0.50807941 -0.19357268 -338.943 0 22000 -338.943 -338.943 0.017599975 0.055369873 0.016669283 -0.019239231 -338.943 0 22100 -338.943 -338.943 0.010371439 0.029626227 0.0089926928 -0.0075046027 -338.943 0 22200 -338.943 -338.943 1.7325679e-07 1.067985e-06 2.3062577e-06 -2.8544724e-06 -338.943 0 22300 -338.943 -338.943 -2.0040463e-07 7.8163765e-07 -5.0475176e-07 -8.7809976e-07 -338.943 0 22400 -338.943 -338.943 -2.4526262e-09 -1.5846672e-08 2.299375e-09 6.1894178e-09 -338.943 0 22418 -338.943 -338.943 2.0280535e-08 9.8633311e-09 3.4193521e-08 1.6784754e-08 -338.943 0 Loop time of 25.6275 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.942985453 -338.942998392 -338.942998392 Force two-norm initial, final = 0.0866198 4.70094e-11 Force max component initial, final = 0.0593925 4.06025e-11 Final line search alpha, max atom move = 1 4.06025e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.913 | 23.913 | 23.913 | 0.0 | 93.31 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 0.71 Comm | 0.4122 | 0.4122 | 0.4122 | 0.0 | 1.61 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 1.119 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 22418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22418 -338.93697 -338.93697 7.1878963 -48.602333 33.269072 36.89695 -338.93697 0 22500 -338.93698 -338.93698 -0.58032112 -1.4703874 -0.75617569 0.48559979 -338.93698 0 22600 -338.93698 -338.93698 -0.22618585 -0.42306903 -0.41835791 0.16286941 -338.93698 0 22700 -338.93698 -338.93698 0.26232784 0.15268405 0.40592704 0.22837244 -338.93698 0 22800 -338.93698 -338.93698 0.010554951 -0.069211513 0.080042117 0.020834249 -338.93698 0 22900 -338.93698 -338.93698 0.00071741058 0.0027768019 0.023362103 -0.023986673 -338.93698 0 23000 -338.93698 -338.93698 -0.0040548596 -0.0087701513 -0.0032692362 -0.00012519127 -338.93698 0 23100 -338.93698 -338.93698 0.00022812087 7.8823676e-05 0.00023265196 0.00037288697 -338.93698 0 23150 -338.93698 -338.93698 6.5706768e-07 9.6718896e-07 2.2260044e-07 7.8141363e-07 -338.93698 0 Loop time of 26.49 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.936967562 -338.936979739 -338.936979739 Force two-norm initial, final = 0.083566 6.18956e-08 Force max component initial, final = 0.0577138 1.47771e-08 Final line search alpha, max atom move = 1 1.47771e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.764 | 24.764 | 24.764 | 0.0 | 93.48 Neigh | 0.083543 | 0.083543 | 0.083543 | 0.0 | 0.32 Comm | 0.31334 | 0.31334 | 0.31334 | 0.0 | 1.18 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.01 Other | | 1.327 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 23150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23150 -338.93113 -338.93113 6.7511353 -47.300505 32.379265 35.174646 -338.93113 0 23200 -338.93115 -338.93115 -0.064370934 -0.45682748 0.1918789 0.071835777 -338.93115 0 23300 -338.93115 -338.93115 0.045536872 0.032309715 0.058769815 0.045531087 -338.93115 0 23400 -338.93115 -338.93115 0.02690494 0.016112477 0.02424798 0.040354363 -338.93115 0 23462 -338.93115 -338.93115 0.0023041353 0.00026832075 0.0071969554 -0.00055287034 -338.93115 0 Loop time of 11.4149 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.931134347 -338.931145675 -338.931145675 Force two-norm initial, final = 0.0808668 8.59977e-06 Force max component initial, final = 0.0561685 8.54608e-06 Final line search alpha, max atom move = 1 8.54608e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 92.95 Neigh | 0.099406 | 0.099406 | 0.099406 | 0.0 | 0.87 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 1.49 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.01 Other | | 0.5342 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 23462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23462 -338.9255 -338.9255 7.1310552 -44.056239 30.820011 34.629393 -338.9255 0 23500 -338.92551 -338.92551 -0.19628599 2.6845696 2.1523947 -5.4258222 -338.92551 0 23600 -338.92551 -338.92551 -0.0082863148 -0.027338134 0.050917433 -0.048438243 -338.92551 0 23700 -338.92551 -338.92551 -0.070890638 -0.2360147 -0.011684709 0.035027498 -338.92551 0 23800 -338.92551 -338.92551 0.012864953 0.032130536 0.011418859 -0.0049545368 -338.92551 0 23900 -338.92551 -338.92551 -2.6897771e-07 -1.0012837e-06 -1.2661376e-06 1.4604882e-06 -338.92551 0 23906 -338.92551 -338.92551 -2.4893762e-06 -2.5782059e-06 -1.0771588e-06 -3.8127639e-06 -338.92551 0 Loop time of 16.2105 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.925501511 -338.925512117 -338.925512117 Force two-norm initial, final = 0.0769339 8.23449e-09 Force max component initial, final = 0.0523164 4.52757e-09 Final line search alpha, max atom move = 1 4.52757e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 92.04 Neigh | 0.16509 | 0.16509 | 0.16509 | 0.0 | 1.02 Comm | 0.30706 | 0.30706 | 0.30706 | 0.0 | 1.89 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.13 Other | | 0.7966 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 23906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23906 -338.92008 -338.92008 6.865149 -41.951029 29.226259 33.320217 -338.92008 0 24000 -338.92009 -338.92009 0.40716453 0.83450186 0.20098822 0.18600353 -338.92009 0 24100 -338.92009 -338.92009 -0.0076462261 -0.028730447 -0.059215193 0.065006962 -338.92009 0 24200 -338.92009 -338.92009 0.021630134 0.060544995 0.0017854774 0.0025599286 -338.92009 0 24300 -338.92009 -338.92009 -0.00027500457 -0.00070266433 1.595827e-05 -0.00013830766 -338.92009 0 24400 -338.92009 -338.92009 8.5155395e-08 7.0445103e-08 1.2939782e-07 5.5623264e-08 -338.92009 0 24499 -338.92009 -338.92009 7.3453239e-09 3.6387054e-09 2.8373098e-08 -9.9758314e-09 -338.92009 0 Loop time of 21.5515 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.920084797 -338.92009457 -338.92009457 Force two-norm initial, final = 0.0734295 3.63497e-11 Force max component initial, final = 0.049817 3.36926e-11 Final line search alpha, max atom move = 1 3.36926e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.141 | 20.141 | 20.141 | 0.0 | 93.46 Neigh | 0.17301 | 0.17301 | 0.17301 | 0.0 | 0.80 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 1.44 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.01 Other | | 0.925 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 24499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24499 -338.9149 -338.9149 6.161725 -40.328891 26.951106 31.86296 -338.9149 0 24500 -338.9149 -338.9149 -6.6167169 -6.601244 0.093296682 -13.342204 -338.9149 0 24600 -338.91491 -338.91491 0.24756648 -0.50436464 0.50168832 0.74537577 -338.91491 0 24700 -338.91491 -338.91491 -0.10998974 0.3315194 -0.29187647 -0.36961214 -338.91491 0 24800 -338.91491 -338.91491 -0.086799999 -0.13090169 -0.002294719 -0.12720359 -338.91491 0 24895 -338.91491 -338.91491 -0.060731963 -0.035882716 -0.10093607 -0.045377107 -338.91491 0 Loop time of 14.5196 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.914900809 -338.914909714 -338.914909714 Force two-norm initial, final = 0.0698392 0.000147277 Force max component initial, final = 0.0478912 0.000119861 Final line search alpha, max atom move = 1 0.000119861 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 93.37 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 0.97 Comm | 0.24493 | 0.24493 | 0.24493 | 0.0 | 1.69 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.01 Other | | 0.5749 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24895 -338.90996 -338.90996 6.2137814 -37.61988 25.891001 30.370223 -338.90996 0 24900 -338.90997 -338.90997 -1.2751249 -3.4676071 2.3980694 -2.755837 -338.90997 0 25000 -338.90997 -338.90997 0.25773404 0.341122 1.2599766 -0.82789644 -338.90997 0 25100 -338.90997 -338.90997 0.31033184 0.21536766 0.44285563 0.27277222 -338.90997 0 25200 -338.90997 -338.90997 -0.015240739 -0.010558253 -0.016763142 -0.018400824 -338.90997 0 25300 -338.90997 -338.90997 0.0004529301 0.0072109587 -0.0075075916 0.0016554232 -338.90997 0 25327 -338.90997 -338.90997 -2.9265898e-06 2.7396386e-05 1.2289461e-05 -4.8465617e-05 -338.90997 0 Loop time of 15.8506 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.909962959 -338.909971028 -338.909971028 Force two-norm initial, final = 0.0660189 6.81492e-08 Force max component initial, final = 0.0446746 5.75536e-08 Final line search alpha, max atom move = 1 5.75536e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 92.93 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.63 Comm | 0.2985 | 0.2985 | 0.2985 | 0.0 | 1.88 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.14 Other | | 0.7004 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 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 : 25327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25327 -338.90528 -338.90528 5.9546704 -35.324509 24.355801 28.832719 -338.90528 0 25400 -338.90529 -338.90529 -0.25713763 0.37519783 -0.41833585 -0.72827485 -338.90529 0 25500 -338.90529 -338.90529 -0.0049788647 0.019485978 -0.032720981 -0.0017015914 -338.90529 0 25600 -338.90529 -338.90529 0.002680887 0.0027555696 -0.0011986256 0.006485717 -338.90529 0 25700 -338.90529 -338.90529 -0.00014275878 -0.00036708753 -0.00032365887 0.00026247006 -338.90529 0 25800 -338.90529 -338.90529 8.416617e-06 2.2806143e-05 -3.3137129e-06 5.7574212e-06 -338.90529 0 25900 -338.90529 -338.90529 3.2619295e-09 -2.3893594e-10 -2.8986061e-09 1.2923331e-08 -338.90529 0 25952 -338.90529 -338.90529 2.2785692e-09 1.7233702e-09 1.5487016e-09 3.5636356e-09 -338.90529 0 Loop time of 22.7389 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90528474 -338.905291978 -338.905291978 Force two-norm initial, final = 0.0622368 8.03007e-12 Force max component initial, final = 0.0419491 4.2319e-12 Final line search alpha, max atom move = 1 4.2319e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.18 | 21.18 | 21.18 | 0.0 | 93.15 Neigh | 0.1444 | 0.1444 | 0.1444 | 0.0 | 0.64 Comm | 0.45769 | 0.45769 | 0.45769 | 0.0 | 2.01 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.9545 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 25952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25952 -338.90088 -338.90088 5.618434 -33.020606 22.705673 27.170235 -338.90088 0 26000 -338.90088 -338.90088 -2.2150865 -1.2481478 -3.8433961 -1.5537157 -338.90088 0 26100 -338.90089 -338.90089 -0.13953195 -0.33451928 -0.28709825 0.20302169 -338.90089 0 26200 -338.90089 -338.90089 0.23222222 0.18677822 0.16122657 0.34866187 -338.90089 0 26300 -338.90089 -338.90089 -0.0092625235 -0.017902088 -0.0074767392 -0.0024087429 -338.90089 0 26400 -338.90089 -338.90089 1.894975e-07 4.8154576e-07 1.0422104e-06 -9.5526362e-07 -338.90089 0 26422 -338.90089 -338.90089 2.9613805e-07 2.458154e-07 3.2904058e-07 3.1355817e-07 -338.90089 0 Loop time of 17.2014 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.900878818 -338.90088523 -338.90088523 Force two-norm initial, final = 0.0583 1.99125e-09 Force max component initial, final = 0.0392135 4.6416e-10 Final line search alpha, max atom move = 1 4.6416e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.072 | 16.072 | 16.072 | 0.0 | 93.44 Neigh | 0.091871 | 0.091871 | 0.091871 | 0.0 | 0.53 Comm | 0.26851 | 0.26851 | 0.26851 | 0.0 | 1.56 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.7674 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26422 -338.89676 -338.89676 5.2669832 -30.675678 21.04286 25.433767 -338.89676 0 26500 -338.89676 -338.89676 -0.36903831 -1.4433953 -0.33741595 0.67369634 -338.89676 0 26600 -338.89676 -338.89676 0.019781489 0.39522661 -0.055253108 -0.28062904 -338.89676 0 26700 -338.89676 -338.89676 -0.015910934 0.06278678 -0.067608283 -0.0429113 -338.89676 0 26800 -338.89676 -338.89676 -0.099887544 -0.074002267 0.02709905 -0.25275941 -338.89676 0 26900 -338.89676 -338.89676 0.040595076 0.04569069 0.0033383535 0.072756184 -338.89676 0 27000 -338.89676 -338.89676 0.0075008181 0.01930997 -0.00048397094 0.0036764547 -338.89676 0 27066 -338.89676 -338.89676 0.022839541 0.022044051 0.017870951 0.028603623 -338.89676 0 Loop time of 23.3785 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.896756918 -338.89676254 -338.89676254 Force two-norm initial, final = 0.0542717 4.85382e-05 Force max component initial, final = 0.036429 3.39681e-05 Final line search alpha, max atom move = 1 3.39681e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.882 | 21.882 | 21.882 | 0.0 | 93.60 Neigh | 0.072477 | 0.072477 | 0.072477 | 0.0 | 0.31 Comm | 0.38527 | 0.38527 | 0.38527 | 0.0 | 1.65 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.01 Other | | 1.037 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27066 -338.89293 -338.89293 4.9242916 -28.270861 19.386245 23.657491 -338.89293 0 27100 -338.89293 -338.89293 -0.33062827 -1.3793429 -2.981864 3.3693221 -338.89293 0 27200 -338.89293 -338.89293 -7.9814354e-05 -0.022244937 0.0077945088 0.014210985 -338.89293 0 27300 -338.89293 -338.89293 -0.0016222288 -0.00016452794 0.021300938 -0.026003096 -338.89293 0 27400 -338.89293 -338.89293 0.0016078689 0.0017996043 -0.0038233237 0.0068473262 -338.89293 0 27460 -338.89293 -338.89293 -1.0520615e-05 -0.00075662677 0.00066987639 5.5188534e-05 -338.89293 0 Loop time of 14.3993 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.892929894 -338.892934733 -338.892934733 Force two-norm initial, final = 0.0501701 1.2064e-06 Force max component initial, final = 0.0335735 8.98571e-07 Final line search alpha, max atom move = 1 8.98571e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.431 | 13.431 | 13.431 | 0.0 | 93.28 Neigh | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.36 Comm | 0.30893 | 0.30893 | 0.30893 | 0.0 | 2.15 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Other | | 0.6059 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27460 -338.88941 -338.88941 4.9346766 -26.014566 17.684309 23.134287 -338.88941 0 27500 -338.88941 -338.88941 0.12482619 0.099441121 0.12463496 0.1504025 -338.88941 0 27600 -338.88941 -338.88941 0.076187129 -0.031107014 0.045076685 0.21459172 -338.88941 0 27700 -338.88941 -338.88941 -0.06245751 -0.098078154 -0.036292046 -0.05300233 -338.88941 0 27800 -338.88941 -338.88941 0.0056242506 0.016216206 0.041266506 -0.04060996 -338.88941 0 27810 -338.88941 -338.88941 -0.02787071 -0.021339442 -0.078909521 0.016636833 -338.88941 0 Loop time of 12.7919 on 1 procs for 350 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.889408699 -338.889412961 -338.889412961 Force two-norm initial, final = 0.0470173 0.000101827 Force max component initial, final = 0.0308942 9.371e-05 Final line search alpha, max atom move = 1 9.371e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 93.78 Neigh | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.20 Comm | 0.2148 | 0.2148 | 0.2148 | 0.0 | 1.68 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.5542 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 5 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27810 -338.8862 -338.8862 4.0893147 -23.472331 15.910095 19.830181 -338.8862 0 27900 -338.88621 -338.88621 0.15009993 0.45532333 0.45728825 -0.46231177 -338.88621 0 28000 -338.88621 -338.88621 -0.013543607 -0.033526738 -0.13687406 0.12976997 -338.88621 0 28100 -338.88621 -338.88621 0.019367641 0.0035260307 0.032226872 0.022350021 -338.88621 0 28200 -338.88621 -338.88621 -2.9667208e-05 -4.2326618e-05 -0.00012097611 7.4301103e-05 -338.88621 0 28300 -338.88621 -338.88621 2.959604e-06 -3.5191236e-06 8.7422673e-06 3.6556682e-06 -338.88621 0 28400 -338.88621 -338.88621 -2.3934417e-08 -3.6714358e-08 -1.1019232e-08 -2.4069661e-08 -338.88621 0 28443 -338.88621 -338.88621 -1.3917223e-08 -1.1616582e-08 -1.966231e-08 -1.0472777e-08 -338.88621 0 Loop time of 23.4232 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886204819 -338.886208242 -338.886208242 Force two-norm initial, final = 0.0416963 3.13109e-11 Force max component initial, final = 0.0278753 2.33504e-11 Final line search alpha, max atom move = 1 2.33504e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.963 | 21.963 | 21.963 | 0.0 | 93.77 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 0.12 Comm | 0.37099 | 0.37099 | 0.37099 | 0.0 | 1.58 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.01 Other | | 1.059 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28443 -338.88332 -338.88332 3.7165611 -20.975401 14.286755 17.838329 -338.88332 0 28500 -338.88333 -338.88333 0.0086877662 -0.10341782 0.094109282 0.035371838 -338.88333 0 28600 -338.88333 -338.88333 -0.037883748 -0.145281 -0.035057663 0.066687421 -338.88333 0 28700 -338.88333 -338.88333 0.002513657 0.0088408811 0.013160998 -0.014460908 -338.88333 0 28800 -338.88333 -338.88333 2.2386653e-06 -0.00035316769 0.00043093634 -7.1052653e-05 -338.88333 0 28900 -338.88333 -338.88333 1.5711802e-09 2.8873349e-08 4.3171089e-08 -6.7330898e-08 -338.88333 0 28951 -338.88333 -338.88333 -5.5402668e-09 -5.0325806e-09 -1.1761359e-08 1.731389e-10 -338.88333 0 Loop time of 18.5004 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.883322614 -338.883325388 -338.883325388 Force two-norm initial, final = 0.0373878 3.83627e-11 Force max component initial, final = 0.0249101 1.39675e-11 Final line search alpha, max atom move = 1 1.39675e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.152 | 17.152 | 17.152 | 0.0 | 92.71 Neigh | 0.092964 | 0.092964 | 0.092964 | 0.0 | 0.50 Comm | 0.41392 | 0.41392 | 0.41392 | 0.0 | 2.24 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.8398 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28951 -338.88077 -338.88077 3.3065652 -18.475235 12.577357 15.817574 -338.88077 0 29000 -338.88077 -338.88077 0.034996021 0.024576471 0.19087071 -0.11045912 -338.88077 0 29100 -338.88077 -338.88077 -0.29226856 -0.15247226 -0.18473401 -0.53959941 -338.88077 0 29200 -338.88077 -338.88077 -0.0039611283 -0.013793425 0.0042339226 -0.0023238828 -338.88077 0 29300 -338.88077 -338.88077 0.0034739057 0.0041967784 -0.0034272169 0.0096521556 -338.88077 0 29400 -338.88077 -338.88077 3.2521031e-08 2.4677611e-06 -3.6922773e-06 1.3220793e-06 -338.88077 0 29500 -338.88077 -338.88077 2.1976944e-08 -2.9939778e-08 2.8044644e-08 6.7825966e-08 -338.88077 0 29531 -338.88077 -338.88077 9.2859978e-09 -3.0226457e-09 4.3389278e-09 2.6541711e-08 -338.88077 0 Loop time of 21.1029 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.880769409 -338.880771604 -338.880771604 Force two-norm initial, final = 0.0330095 3.44463e-11 Force max component initial, final = 0.0219411 3.15206e-11 Final line search alpha, max atom move = 1 3.15206e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.799 | 19.799 | 19.799 | 0.0 | 93.82 Neigh | 0.085233 | 0.085233 | 0.085233 | 0.0 | 0.40 Comm | 0.42743 | 0.42743 | 0.42743 | 0.0 | 2.03 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.7897 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29531 -338.87855 -338.87855 2.888339 -15.953552 10.861737 13.756831 -338.87855 0 29600 -338.87855 -338.87855 -0.19503029 -0.23415845 -0.21114792 -0.1397845 -338.87855 0 29700 -338.87855 -338.87855 0.013920986 0.056135612 0.18404354 -0.19841619 -338.87855 0 29797 -338.87855 -338.87855 0.022249572 0.012018883 0.012494258 0.042235576 -338.87855 0 Loop time of 9.70194 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878551529 -338.878553208 -338.878553208 Force two-norm initial, final = 0.0285828 5.44897e-05 Force max component initial, final = 0.0189464 5.01587e-05 Final line search alpha, max atom move = 1 5.01587e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0116 | 9.0116 | 9.0116 | 0.0 | 92.88 Neigh | 0.020148 | 0.020148 | 0.020148 | 0.0 | 0.21 Comm | 0.21739 | 0.21739 | 0.21739 | 0.0 | 2.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.452 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29797 -338.87667 -338.87667 2.4852808 -13.401431 9.1533484 11.703925 -338.87667 0 29800 -338.87667 -338.87667 -1.5000214 -2.0055006 -6.3612043 3.8666407 -338.87667 0 29900 -338.87668 -338.87668 -0.06860252 -0.12297773 -0.15962271 0.076792878 -338.87668 0 30000 -338.87668 -338.87668 0.015782834 0.032432017 -0.0040702564 0.018986742 -338.87668 0 30100 -338.87668 -338.87668 0.0042692554 -0.00039626086 -0.0077321287 0.020936156 -338.87668 0 30200 -338.87668 -338.87668 -0.00013557914 -0.016725944 -0.028310258 0.044629464 -338.87668 0 30264 -338.87668 -338.87668 8.4197408e-09 3.233169e-06 -3.6058457e-06 3.9793591e-07 -338.87668 0 Loop time of 16.9698 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 = -338.876674404 -338.876675632 -338.876675632 Force two-norm initial, final = 0.0241415 3.49728e-08 Force max component initial, final = 0.0159156 7.15651e-09 Final line search alpha, max atom move = 1 7.15651e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.821 | 15.821 | 15.821 | 0.0 | 93.23 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.02 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 1.94 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.815 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 30264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30264 -338.87514 -338.87514 2.0317958 -10.858049 7.4156758 9.5377609 -338.87514 0 30300 -338.87514 -338.87514 0.37158086 0.28264132 0.61076465 0.2213366 -338.87514 0 30400 -338.87514 -338.87514 0.012168674 0.019384826 0.27257473 -0.25545353 -338.87514 0 30454 -338.87514 -338.87514 -0.050922751 -0.039764625 -0.062693691 -0.050309936 -338.87514 0 Loop time of 6.91983 on 1 procs for 190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.875142579 -338.875143429 -338.875143429 Force two-norm initial, final = 0.0196153 0.00012008 Force max component initial, final = 0.0128951 7.44553e-05 Final line search alpha, max atom move = 1 7.44553e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4937 | 6.4937 | 6.4937 | 0.0 | 93.84 Neigh | 0.020134 | 0.020134 | 0.020134 | 0.0 | 0.29 Comm | 0.098286 | 0.098286 | 0.098286 | 0.0 | 1.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.3071 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 30454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30454 -338.87396 -338.87396 1.1276092 -9.3815064 5.6243814 7.1399526 -338.87396 0 30500 -338.87396 -338.87396 -0.15691952 0.10889525 -0.46780343 -0.11185039 -338.87396 0 30600 -338.87396 -338.87396 0.046693516 0.2425199 0.062798335 -0.16523769 -338.87396 0 30700 -338.87396 -338.87396 3.7557386e-05 -0.046909553 0.031223746 0.015798479 -338.87396 0 30800 -338.87396 -338.87396 0.00012172765 -0.039607195 -0.00043392649 0.040406304 -338.87396 0 30828 -338.87396 -338.87396 0.038584128 0.0481773 0.0022508365 0.065324248 -338.87396 0 Loop time of 13.6599 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873960223 -338.873960759 -338.873960759 Force two-norm initial, final = 0.0157693 9.67074e-05 Force max component initial, final = 0.0111416 7.75796e-05 Final line search alpha, max atom move = 1 7.75796e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.819 | 12.819 | 12.819 | 0.0 | 93.85 Neigh | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.15 Comm | 0.21321 | 0.21321 | 0.21321 | 0.0 | 1.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.16 Other | | 0.5858 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30828 -338.87313 -338.87313 -0.06675159 -7.8751054 3.7357843 3.9390663 -338.87313 0 30900 -338.87313 -338.87313 -0.085888489 -0.066655736 -0.009805358 -0.18120437 -338.87313 0 31000 -338.87313 -338.87313 0.087149261 0.075127187 0.018325867 0.16799473 -338.87313 0 31100 -338.87313 -338.87313 0.017199301 0.0038171072 0.021065654 0.026715143 -338.87313 0 31200 -338.87313 -338.87313 -4.2339373e-05 0.00080227153 -0.00091788168 -1.1407974e-05 -338.87313 0 31300 -338.87313 -338.87313 -2.4801749e-07 -5.3618401e-08 -4.8993031e-08 -6.4144104e-07 -338.87313 0 31400 -338.87313 -338.87313 -1.2567288e-08 -8.7668352e-09 -2.8990206e-08 5.5176454e-11 -338.87313 0 31482 -338.87313 -338.87313 3.8908005e-09 2.27419e-09 -2.2453125e-09 1.1643524e-08 -338.87313 0 Loop time of 24.2307 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87313333 -338.873133668 -338.873133668 Force two-norm initial, final = 0.0115713 1.61902e-11 Force max component initial, final = 0.00935258 1.3828e-11 Final line search alpha, max atom move = 1 1.3828e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.624 | 22.624 | 22.624 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.74 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.022687 | 0.022687 | 0.022687 | 0.0 | 0.09 Other | | 1.161 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 31482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31482 -338.87266 -338.87266 0.68982641 -3.1739225 2.21992 3.0234818 -338.87266 0 31500 -338.87266 -338.87266 -0.27756623 0.079846152 -0.808515 -0.10402983 -338.87266 0 31600 -338.87266 -338.87266 -0.032713321 0.072453415 -0.046078154 -0.12451522 -338.87266 0 31700 -338.87266 -338.87266 -0.0073442825 0.1454973 -0.065715668 -0.10181448 -338.87266 0 31800 -338.87266 -338.87266 -0.0012919203 -0.031064929 0.010632335 0.016556833 -338.87266 0 31900 -338.87266 -338.87266 1.6434387e-05 -3.4373557e-05 -1.7144674e-05 0.00010082139 -338.87266 0 32000 -338.87266 -338.87266 4.1595648e-08 2.4244291e-07 -4.2694626e-07 3.0929029e-07 -338.87266 0 32100 -338.87266 -338.87266 6.6485255e-09 1.7194835e-08 2.0431796e-08 -1.7681054e-08 -338.87266 0 32156 -338.87266 -338.87266 5.9915498e-09 -3.4516118e-10 2.2407331e-08 -4.08752e-09 -338.87266 0 Loop time of 24.8618 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872662792 -338.87266297 -338.87266297 Force two-norm initial, final = 0.00606765 2.89832e-11 Force max component initial, final = 0.00376939 2.66112e-11 Final line search alpha, max atom move = 1 2.66112e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.217 | 23.217 | 23.217 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44789 | 0.44789 | 0.44789 | 0.0 | 1.80 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0023272 | 0.0023272 | 0.0023272 | 0.0 | 0.01 Other | | 1.194 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32156 -338.87255 -338.87255 0.24592861 -0.58801874 0.48642338 0.8393812 -338.87255 0 32200 -338.87255 -338.87255 -0.17816561 -0.062455579 0.016645655 -0.48868689 -338.87255 0 32300 -338.87255 -338.87255 0.00074117234 0.03354708 0.03333591 -0.064659473 -338.87255 0 32400 -338.87255 -338.87255 -0.040746848 -0.024684039 -0.027515023 -0.07004148 -338.87255 0 32500 -338.87255 -338.87255 -0.087178936 -0.039856476 -0.052416419 -0.16926391 -338.87255 0 32600 -338.87255 -338.87255 0.0187215 0.012581387 0.0079309848 0.035652129 -338.87255 0 32700 -338.87255 -338.87255 -0.038240113 -0.037268246 -0.059338797 -0.018113297 -338.87255 0 32800 -338.87255 -338.87255 0.00070935455 0.00028181211 0.0012678046 0.00057844692 -338.87255 0 32900 -338.87255 -338.87255 0.0018507281 0.0014667085 0.0023156816 0.0017697942 -338.87255 0 32949 -338.87255 -338.87255 6.3194833e-06 1.5256234e-05 7.8645521e-06 -4.1623365e-06 -338.87255 0 Loop time of 29.1393 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872547157 -338.872547269 -338.872547269 Force two-norm initial, final = 0.00190923 2.10197e-08 Force max component initial, final = 0.000996861 1.81185e-08 Final line search alpha, max atom move = 1 1.81185e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.13 | 27.13 | 27.13 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63473 | 0.63473 | 0.63473 | 0.0 | 2.18 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.023061 | 0.023061 | 0.023061 | 0.0 | 0.08 Other | | 1.351 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 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 : 32949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32949 -338.87279 -338.87279 -0.19820602 1.998098 -1.2468933 -1.3458227 -338.87279 0 33000 -338.87279 -338.87279 -0.10028316 -0.15210802 -0.17171839 0.022976939 -338.87279 0 33100 -338.87279 -338.87279 -0.0030716219 -0.025797872 0.012196295 0.004386711 -338.87279 0 33200 -338.87279 -338.87279 0.023130964 0.010962636 0.018362039 0.040068216 -338.87279 0 33300 -338.87279 -338.87279 2.480695e-05 2.2604595e-05 2.345174e-05 2.8364514e-05 -338.87279 0 33400 -338.87279 -338.87279 -1.487786e-10 5.0400952e-10 -7.0917124e-09 6.1413671e-09 -338.87279 0 33411 -338.87279 -338.87279 -2.787208e-08 -3.0348753e-08 -1.7976544e-08 -3.5290943e-08 -338.87279 0 Loop time of 17.0874 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872786648 -338.872786775 -338.872786775 Force two-norm initial, final = 0.0035314 8.10656e-11 Force max component initial, final = 0.00237297 4.19121e-11 Final line search alpha, max atom move = 1 4.19121e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33114 | 0.33114 | 0.33114 | 0.0 | 1.94 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.8969 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 33411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33411 -338.87338 -338.87338 -0.64146273 4.5813889 -2.9791793 -3.5265978 -338.87338 0 33500 -338.87338 -338.87338 0.33030217 0.21432168 0.37244317 0.40414165 -338.87338 0 33600 -338.87338 -338.87338 0.11416776 0.16081791 0.079705226 0.10198014 -338.87338 0 33700 -338.87338 -338.87338 0.0043734365 -0.002211889 0.0064113159 0.0089208826 -338.87338 0 33800 -338.87338 -338.87338 2.5913384e-05 3.4388225e-05 -2.0642949e-05 6.3994877e-05 -338.87338 0 33822 -338.87338 -338.87338 9.1813183e-05 0.00010139737 8.2065063e-05 9.1977117e-05 -338.87338 0 Loop time of 15.3177 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 = -338.873380613 -338.873380836 -338.873380836 Force two-norm initial, final = 0.00795051 2.1161e-07 Force max component initial, final = 0.00544092 1.2042e-07 Final line search alpha, max atom move = 1 1.2042e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26402 | 0.26402 | 0.26402 | 0.0 | 1.72 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.12 Other | | 0.6194 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 33822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33822 -338.87433 -338.87433 -0.25717766 8.6550565 -4.1248281 -5.3017613 -338.87433 0 33900 -338.87433 -338.87433 0.14882751 0.20011645 0.068385908 0.17798018 -338.87433 0 34000 -338.87433 -338.87433 -0.0018699346 0.085716599 0.075023791 -0.16635019 -338.87433 0 34100 -338.87433 -338.87433 0.014724786 0.050127237 0.02312429 -0.029077168 -338.87433 0 34200 -338.87433 -338.87433 -0.010217821 -0.010417025 -0.01141659 -0.008819849 -338.87433 0 34300 -338.87433 -338.87433 7.3550204e-05 0.0001399103 4.7510592e-05 3.3229716e-05 -338.87433 0 34400 -338.87433 -338.87433 4.2108904e-06 5.9249529e-05 -7.5045218e-05 2.842836e-05 -338.87433 0 34500 -338.87433 -338.87433 -7.3268326e-06 -7.2745366e-06 -7.1044096e-06 -7.6015516e-06 -338.87433 0 34540 -338.87433 -338.87433 6.8580918e-08 9.9517569e-08 1.062172e-07 7.9802466e-12 -338.87433 0 Loop time of 26.1325 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874329107 -338.874329484 -338.874329484 Force two-norm initial, final = 0.0132379 2.71533e-10 Force max component initial, final = 0.0102789 1.26145e-10 Final line search alpha, max atom move = 1 1.26145e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.386 | 24.386 | 24.386 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42123 | 0.42123 | 0.42123 | 0.0 | 1.61 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.09 Other | | 1.302 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 34540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34540 -338.87563 -338.87563 -1.5320632 9.7089442 -6.4461794 -7.8589544 -338.87563 0 34600 -338.87563 -338.87563 0.24411138 0.53471917 0.19901929 -0.0014043127 -338.87563 0 34700 -338.87563 -338.87563 -0.0082331357 -0.033711139 -0.066956011 0.075967743 -338.87563 0 34740 -338.87563 -338.87563 0.035619828 0.079415285 0.034668082 -0.007223883 -338.87563 0 Loop time of 7.26393 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.875629724 -338.875630376 -338.875630376 Force two-norm initial, final = 0.0169894 0.000106536 Force max component initial, final = 0.0115305 9.43136e-05 Final line search alpha, max atom move = 1 9.43136e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7804 | 6.7804 | 6.7804 | 0.0 | 93.34 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 0.33 Comm | 0.1608 | 0.1608 | 0.1608 | 0.0 | 2.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.2979 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 34740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34740 -338.87728 -338.87728 -2.7629849 11.169367 -9.0582522 -10.40007 -338.87728 0 34800 -338.87728 -338.87728 0.31360068 0.84244839 0.85520297 -0.75684931 -338.87728 0 34900 -338.87728 -338.87728 0.052440393 -0.0010501328 0.095552748 0.062818564 -338.87728 0 35000 -338.87728 -338.87728 -0.021338168 -0.05168347 -0.03239562 0.020064586 -338.87728 0 35100 -338.87728 -338.87728 0.00012372561 0.022209557 -0.0012411884 -0.020597191 -338.87728 0 35200 -338.87728 -338.87728 -0.010995449 -0.012340673 -0.014524132 -0.0061215439 -338.87728 0 35282 -338.87728 -338.87728 -0.005120489 -0.015592308 0.0017075074 -0.0014766663 -338.87728 0 Loop time of 19.6644 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.877278156 -338.877279189 -338.877279189 Force two-norm initial, final = 0.0214351 2.11311e-05 Force max component initial, final = 0.0132649 1.85173e-05 Final line search alpha, max atom move = 1 1.85173e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.526 | 18.526 | 18.526 | 0.0 | 94.21 Neigh | 0.024076 | 0.024076 | 0.024076 | 0.0 | 0.12 Comm | 0.2842 | 0.2842 | 0.2842 | 0.0 | 1.45 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.8283 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35282 -338.87928 -338.87928 -1.1737323 16.671954 -9.4085938 -10.784557 -338.87928 0 35300 -338.87928 -338.87928 0.42384992 0.82437153 0.44567525 0.0015029918 -338.87928 0 35400 -338.87928 -338.87928 0.033885226 0.079111577 0.14252626 -0.11998216 -338.87928 0 35500 -338.87928 -338.87928 -0.02217552 0.0043031435 -0.010958834 -0.059870871 -338.87928 0 35600 -338.87928 -338.87928 -0.067496248 -0.038844847 -0.041467879 -0.12217602 -338.87928 0 35700 -338.87928 -338.87928 0.0080118794 0.0052680326 0.0043906371 0.014376968 -338.87928 0 35717 -338.87928 -338.87928 -0.00052873308 0.0010931386 0.00014329603 -0.0028226339 -338.87928 0 Loop time of 15.761 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879275263 -338.879276593 -338.879276593 Force two-norm initial, final = 0.0264799 3.69681e-06 Force max component initial, final = 0.0197997 3.35219e-06 Final line search alpha, max atom move = 1 3.35219e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.668 | 14.668 | 14.668 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23953 | 0.23953 | 0.23953 | 0.0 | 1.52 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.14 Other | | 0.8314 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35717 -338.88161 -338.88161 -3.2641489 17.164686 -12.29799 -14.659143 -338.88161 0 35800 -338.88162 -338.88162 0.28521157 0.3348642 0.0525564 0.4682141 -338.88162 0 35900 -338.88162 -338.88162 -0.14196021 -0.14219833 -0.21560706 -0.068075225 -338.88162 0 36000 -338.88162 -338.88162 0.023970557 0.010451055 0.006460233 0.055000384 -338.88162 0 36100 -338.88162 -338.88162 0.0058880429 0.0060764273 0.0056070903 0.0059806111 -338.88162 0 36200 -338.88162 -338.88162 -6.1294613e-07 1.1572058e-06 4.5434887e-07 -3.450393e-06 -338.88162 0 36263 -338.88162 -338.88162 6.0369969e-08 1.0252023e-07 1.5761338e-07 -7.9023703e-08 -338.88162 0 Loop time of 19.9376 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.881613573 -338.881615491 -338.881615491 Force two-norm initial, final = 0.0309797 2.48022e-10 Force max component initial, final = 0.0203848 1.87183e-10 Final line search alpha, max atom move = 1 1.87183e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 93.51 Neigh | 0.066016 | 0.066016 | 0.066016 | 0.0 | 0.33 Comm | 0.21625 | 0.21625 | 0.21625 | 0.0 | 1.08 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.11 Other | | 0.9889 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 36263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36263 -338.88429 -338.88429 -4.5126782 17.619619 -13.565991 -17.591663 -338.88429 0 36300 -338.88429 -338.88429 0.11782035 -0.17949077 0.44104112 0.091910705 -338.88429 0 36400 -338.88429 -338.88429 0.057508768 -0.24085836 0.27443072 0.13895394 -338.88429 0 36500 -338.88429 -338.88429 0.04283918 0.080556259 0.11498886 -0.067027575 -338.88429 0 36600 -338.88429 -338.88429 0.018464334 0.057306734 0.029589925 -0.031503657 -338.88429 0 36700 -338.88429 -338.88429 -3.3822161e-06 -4.5587389e-06 -1.8547645e-06 -3.733145e-06 -338.88429 0 36800 -338.88429 -338.88429 -1.6703538e-07 1.5736965e-07 -4.5206051e-07 -2.0641529e-07 -338.88429 0 36900 -338.88429 -338.88429 1.1774904e-08 6.1020439e-10 2.2283508e-08 1.2431e-08 -338.88429 0 36926 -338.88429 -338.88429 -2.9551451e-10 -1.2376218e-08 3.2631081e-08 -2.1141407e-08 -338.88429 0 Loop time of 24.3055 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.884285458 -338.884287929 -338.884287929 Force two-norm initial, final = 0.0342066 4.87524e-11 Force max component initial, final = 0.020925 3.87528e-11 Final line search alpha, max atom move = 1 3.87528e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 94.01 Neigh | 0.068419 | 0.068419 | 0.068419 | 0.0 | 0.28 Comm | 0.51918 | 0.51918 | 0.51918 | 0.0 | 2.14 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.09 Other | | 0.8447 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 36926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36926 -338.88729 -338.88729 -4.101133 21.802116 -15.048503 -19.057012 -338.88729 0 37000 -338.88729 -338.88729 0.77697759 0.54914298 0.018525307 1.7632645 -338.88729 0 37100 -338.88729 -338.88729 0.14223971 0.17534808 0.20623645 0.045134609 -338.88729 0 37200 -338.88729 -338.88729 -0.050897328 -0.12285684 -0.024995617 -0.0048395228 -338.88729 0 37300 -338.88729 -338.88729 -0.030425244 0.034021961 -0.050117693 -0.07518 -338.88729 0 37321 -338.88729 -338.88729 -0.0041011015 -0.03265354 0.022657002 -0.002306766 -338.88729 0 Loop time of 14.5216 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.887286975 -338.887290042 -338.887290042 Force two-norm initial, final = 0.0393318 4.89647e-05 Force max component initial, final = 0.025892 3.87781e-05 Final line search alpha, max atom move = 1 3.87781e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.561 | 13.561 | 13.561 | 0.0 | 93.39 Neigh | 0.092947 | 0.092947 | 0.092947 | 0.0 | 0.64 Comm | 0.3352 | 0.3352 | 0.3352 | 0.0 | 2.31 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.15 Other | | 0.5107 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 37321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37321 -338.89061 -338.89061 -3.6846577 25.710492 -16.134774 -20.62969 -338.89061 0 37400 -338.89061 -338.89061 0.11442362 0.18731172 0.12831588 0.027643244 -338.89061 0 37500 -338.89061 -338.89061 0.032591614 0.090450338 0.033227685 -0.02590318 -338.89061 0 37600 -338.89061 -338.89061 0.021203032 0.021828576 0.11412511 -0.072344591 -338.89061 0 37700 -338.89061 -338.89061 0.028084228 0.030261946 0.034289006 0.019701733 -338.89061 0 37778 -338.89061 -338.89061 -0.001447095 -0.0045216118 -0.0025369988 0.0027173255 -338.89061 0 Loop time of 16.8287 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.890610725 -338.89061444 -338.89061444 Force two-norm initial, final = 0.0441955 7.56224e-06 Force max component initial, final = 0.0305333 5.36964e-06 Final line search alpha, max atom move = 1 5.36964e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.529 | 15.529 | 15.529 | 0.0 | 92.28 Neigh | 0.093312 | 0.093312 | 0.093312 | 0.0 | 0.55 Comm | 0.23199 | 0.23199 | 0.23199 | 0.0 | 1.38 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.033988 | 0.033988 | 0.033988 | 0.0 | 0.20 Other | | 0.9399 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 37778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37778 -338.89425 -338.89425 -4.4866336 27.104988 -18.435264 -22.129625 -338.89425 0 37800 -338.89425 -338.89425 0.38343574 -0.52396405 1.0317263 0.64254492 -338.89425 0 37900 -338.89425 -338.89425 -0.040771808 0.35118218 -0.66446699 0.19096939 -338.89425 0 38000 -338.89425 -338.89425 -0.067027487 -0.04240713 -0.15999476 0.0013194275 -338.89425 0 38100 -338.89425 -338.89425 0.092017079 0.14514057 -0.012210348 0.14312101 -338.89425 0 38200 -338.89425 -338.89425 -0.0056585607 -0.015253268 -0.0027966775 0.0010742635 -338.89425 0 38300 -338.89425 -338.89425 0.00025623148 0.00027796812 0.00014542831 0.00034529801 -338.89425 0 38400 -338.89425 -338.89425 -3.6595468e-07 2.7276764e-06 5.6510293e-06 -9.4765697e-06 -338.89425 0 38500 -338.89425 -338.89425 3.7571619e-08 -2.0620139e-06 -8.1442149e-07 2.9891502e-06 -338.89425 0 38511 -338.89425 -338.89425 -1.7958848e-08 -3.6134968e-08 -2.8762922e-08 1.1021347e-08 -338.89425 0 Loop time of 27.0804 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.894245278 -338.894249635 -338.894249635 Force two-norm initial, final = 0.0476473 1.63935e-10 Force max component initial, final = 0.0321893 4.29118e-11 Final line search alpha, max atom move = 1 4.29118e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.306 | 25.306 | 25.306 | 0.0 | 93.45 Neigh | 0.096944 | 0.096944 | 0.096944 | 0.0 | 0.36 Comm | 0.41971 | 0.41971 | 0.41971 | 0.0 | 1.55 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.01 Other | | 1.255 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38511 -338.89818 -338.89818 -5.6918088 28.320046 -21.029979 -24.365493 -338.89818 0 38600 -338.89819 -338.89819 -0.47791727 0.21568506 -1.4907035 -0.15873334 -338.89819 0 38700 -338.89819 -338.89819 0.038162031 -0.08290512 0.072770685 0.12462053 -338.89819 0 38800 -338.89819 -338.89819 0.1281971 0.16148435 0.042206001 0.18090094 -338.89819 0 38900 -338.89819 -338.89819 0.019071005 0.0075416811 -0.013148627 0.06281996 -338.89819 0 38914 -338.89819 -338.89819 0.0056492443 0.0064846804 0.0051288647 0.0053341878 -338.89819 0 Loop time of 14.9734 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.898180738 -338.898185897 -338.898185897 Force two-norm initial, final = 0.0516479 1.36009e-05 Force max component initial, final = 0.033632 7.70076e-06 Final line search alpha, max atom move = 1 7.70076e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 93.74 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.76 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 1.08 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.14 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.6405 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76706 ave 76706 max 76706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76706 Ave neighs/atom = 661.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38914 -338.90241 -338.90241 -5.2202295 31.84631 -21.773756 -25.733242 -338.90241 0 39000 -338.90241 -338.90241 0.26158845 1.0222624 -0.26844575 0.030948702 -338.90241 0 39100 -338.90241 -338.90241 -0.30288249 -0.27955158 -0.35879531 -0.27030057 -338.90241 0 39200 -338.90241 -338.90241 0.067680817 -0.013729175 0.17871017 0.038061455 -338.90241 0 39300 -338.90241 -338.90241 0.021640251 -0.028186703 0.087166696 0.0059407608 -338.90241 0 39400 -338.90241 -338.90241 -0.0010667668 -0.0045848465 -5.5356068e-05 0.0014399021 -338.90241 0 39500 -338.90241 -338.90241 -0.0011587986 -0.0044086569 -0.0027969161 0.0037291772 -338.90241 0 39600 -338.90241 -338.90241 -0.0020118171 -0.0019441878 -0.0037154077 -0.00037585579 -338.90241 0 39700 -338.90241 -338.90241 3.7377797e-08 8.5857149e-07 -8.360661e-07 8.9628003e-08 -338.90241 0 39721 -338.90241 -338.90241 -2.5662388e-07 -2.2936544e-06 -1.5890722e-06 3.112855e-06 -338.90241 0 Loop time of 29.5738 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.902407751 -338.902413632 -338.902413632 Force two-norm initial, final = 0.0558465 5.07221e-09 Force max component initial, final = 0.0378194 3.69673e-09 Final line search alpha, max atom move = 1 3.69673e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.613 | 27.613 | 27.613 | 0.0 | 93.37 Neigh | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.25 Comm | 0.55103 | 0.55103 | 0.55103 | 0.0 | 1.86 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.01 Other | | 1.335 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 39721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39721 -338.90692 -338.90692 -6.4110072 32.181555 -23.576486 -27.83809 -338.90692 0 39800 -338.90692 -338.90692 -1.0399867 -1.9012908 0.18174511 -1.4004144 -338.90692 0 39900 -338.90692 -338.90692 -0.2116572 -0.13831766 0.051626839 -0.54828078 -338.90692 0 40000 -338.90692 -338.90692 -0.050539819 -0.16561672 -0.036311347 0.050308616 -338.90692 0 40100 -338.90692 -338.90692 0.028662912 0.077947856 0.080125138 -0.072084259 -338.90692 0 40200 -338.90692 -338.90692 0.0019524782 0.010819244 0.0080569301 -0.013018739 -338.90692 0 40256 -338.90692 -338.90692 0.0076812364 0.0083563998 0.0066012109 0.0080860986 -338.90692 0 Loop time of 19.5505 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.906915873 -338.906922604 -338.906922604 Force two-norm initial, final = 0.0586141 1.70885e-05 Force max component initial, final = 0.0382173 9.92329e-06 Final line search alpha, max atom move = 1 9.92329e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.327 | 18.327 | 18.327 | 0.0 | 93.74 Neigh | 0.072237 | 0.072237 | 0.072237 | 0.0 | 0.37 Comm | 0.31193 | 0.31193 | 0.31193 | 0.0 | 1.60 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.01 Other | | 0.8377 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40256 -338.91169 -338.91169 -5.9038923 36.401257 -25.058497 -29.054437 -338.91169 0 40300 -338.9117 -338.9117 0.64491937 2.1454433 -1.1412955 0.93061033 -338.9117 0 40400 -338.9117 -338.9117 -0.45498642 -0.57949654 0.20317612 -0.98863883 -338.9117 0 40500 -338.9117 -338.9117 -0.00056644036 0.064736911 -0.057673252 -0.0087629798 -338.9117 0 40600 -338.9117 -338.9117 0.044729186 0.0026080664 0.03072508 0.10085441 -338.9117 0 40700 -338.9117 -338.9117 -0.0028762687 -0.015046811 -0.0067495777 0.013167582 -338.9117 0 40766 -338.9117 -338.9117 -0.0010694007 0.014448428 -0.0058395441 -0.011817086 -338.9117 0 Loop time of 18.6897 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91169118 -338.911698692 -338.911698692 Force two-norm initial, final = 0.0636691 2.34074e-05 Force max component initial, final = 0.043228 1.71574e-05 Final line search alpha, max atom move = 1 1.71574e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 93.11 Neigh | 0.088806 | 0.088806 | 0.088806 | 0.0 | 0.48 Comm | 0.39248 | 0.39248 | 0.39248 | 0.0 | 2.10 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.038095 | 0.038095 | 0.038095 | 0.0 | 0.20 Other | | 0.768 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 40766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40766 -338.91672 -338.91672 -5.8143918 40.25383 -27.523514 -30.173492 -338.91672 0 40800 -338.91673 -338.91673 -0.29815138 -3.0357631 -1.9725854 4.1138943 -338.91673 0 40900 -338.91673 -338.91673 0.07211134 0.07623402 -0.083565813 0.22366581 -338.91673 0 41000 -338.91673 -338.91673 -0.11938502 -0.11503454 -0.012997729 -0.23012278 -338.91673 0 41100 -338.91673 -338.91673 -0.020146463 -0.046497916 0.087964654 -0.10190613 -338.91673 0 41200 -338.91673 -338.91673 -0.002536977 -0.0041418012 -0.0027230767 -0.00074605312 -338.91673 0 41300 -338.91673 -338.91673 -1.2200484e-05 2.3799371e-05 -6.3832536e-05 3.431713e-06 -338.91673 0 41400 -338.91673 -338.91673 -2.8885752e-07 -2.8410905e-07 -9.0071303e-07 3.1824951e-07 -338.91673 0 41407 -338.91673 -338.91673 8.8307329e-08 -1.8420993e-09 1.7939419e-07 8.7369899e-08 -338.91673 0 Loop time of 23.5783 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91672113 -338.916729575 -338.916729575 Force two-norm initial, final = 0.0689791 5.17368e-10 Force max component initial, final = 0.0478027 2.13039e-10 Final line search alpha, max atom move = 1 2.13039e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.085 | 22.085 | 22.085 | 0.0 | 93.66 Neigh | 0.07638 | 0.07638 | 0.07638 | 0.0 | 0.32 Comm | 0.34237 | 0.34237 | 0.34237 | 0.0 | 1.45 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 1.073 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 41407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41407 -338.922 -338.922 -6.1275283 41.299655 -27.652501 -32.029738 -338.922 0 41500 -338.92201 -338.92201 -0.65447594 -0.32617481 -1.0356299 -0.60162313 -338.92201 0 41600 -338.92201 -338.92201 0.025523348 -0.090664085 -0.0099155231 0.17714965 -338.92201 0 41700 -338.92201 -338.92201 0.025006721 0.098148859 0.10146161 -0.1245903 -338.92201 0 41800 -338.92201 -338.92201 -0.10338435 -0.071235242 -0.048485354 -0.19043246 -338.92201 0 41900 -338.92201 -338.92201 -0.0023537534 -0.0043491724 -0.00026899982 -0.002443088 -338.92201 0 42000 -338.92201 -338.92201 -1.0825644e-05 -9.3696888e-06 -1.7794139e-05 -5.3131037e-06 -338.92201 0 42100 -338.92201 -338.92201 -6.927562e-10 1.4878751e-07 1.0948716e-08 -1.618145e-07 -338.92201 0 42200 -338.92201 -338.92201 -1.6633814e-07 -1.1816459e-07 -2.1760588e-07 -1.6324394e-07 -338.92201 0 42213 -338.92201 -338.92201 5.8932175e-09 6.2422703e-09 6.0995378e-09 5.3378443e-09 -338.92201 0 Loop time of 29.5587 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.921996094 -338.922005269 -338.922005269 Force two-norm initial, final = 0.0711501 2.11913e-11 Force max component initial, final = 0.0490442 7.41249e-12 Final line search alpha, max atom move = 1 7.41249e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.683 | 27.683 | 27.683 | 0.0 | 93.65 Neigh | 0.072409 | 0.072409 | 0.072409 | 0.0 | 0.24 Comm | 0.48475 | 0.48475 | 0.48475 | 0.0 | 1.64 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0023465 | 0.0023465 | 0.0023465 | 0.0 | 0.01 Other | | 1.316 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 42213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42213 -338.9275 -338.9275 -6.8191765 42.883574 -29.904798 -33.436306 -338.9275 0 42300 -338.92751 -338.92751 1.1672575 1.3490801 0.27373933 1.878953 -338.92751 0 42400 -338.92751 -338.92751 0.38950142 0.30064513 0.13554978 0.73230935 -338.92751 0 42500 -338.92751 -338.92751 0.10082544 0.3085521 0.16139676 -0.16747255 -338.92751 0 42600 -338.92751 -338.92751 -0.022638133 -0.031078663 -0.0020662681 -0.034769469 -338.92751 0 42689 -338.92751 -338.92751 0.013576066 0.0012561918 0.025349366 0.014122641 -338.92751 0 Loop time of 17.5341 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 = -338.927495474 -338.927505504 -338.927505504 Force two-norm initial, final = 0.0746641 3.4854e-05 Force max component initial, final = 0.0509247 3.01031e-05 Final line search alpha, max atom move = 1 3.01031e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 93.41 Neigh | 0.068552 | 0.068552 | 0.068552 | 0.0 | 0.39 Comm | 0.44492 | 0.44492 | 0.44492 | 0.0 | 2.54 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.01 Other | | 0.6397 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42689 -338.9332 -338.9332 -7.0595317 44.947933 -31.447094 -34.679434 -338.9332 0 42700 -338.93321 -338.93321 -0.58606661 -0.24829882 -1.462328 -0.047572999 -338.93321 0 42800 -338.93321 -338.93321 -0.20779147 -0.39261433 -0.060389887 -0.17037018 -338.93321 0 42900 -338.93321 -338.93321 0.080350985 0.067300416 0.097119662 0.076632877 -338.93321 0 43000 -338.93321 -338.93321 0.0092619976 -0.0012001912 -0.011768359 0.040754543 -338.93321 0 43100 -338.93321 -338.93321 8.4124505e-06 1.4981701e-05 -0.00011547837 0.00012573402 -338.93321 0 43170 -338.93321 -338.93321 5.1777216e-09 -5.702585e-08 6.5171739e-08 7.3872756e-09 -338.93321 0 Loop time of 17.6822 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 = -338.933202983 -338.933213821 -338.933213821 Force two-norm initial, final = 0.0780643 4.04717e-10 Force max component initial, final = 0.0533756 9.75097e-11 Final line search alpha, max atom move = 1 9.75097e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.488 | 16.488 | 16.488 | 0.0 | 93.25 Neigh | 0.068612 | 0.068612 | 0.068612 | 0.0 | 0.39 Comm | 0.29114 | 0.29114 | 0.29114 | 0.0 | 1.65 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.01 Other | | 0.8326 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43170 -338.9391 -338.9391 -8.1476753 46.450438 -33.75245 -37.141014 -338.9391 0 43200 -338.93912 -338.93912 2.7777029 1.7038333 -0.95493219 7.5842075 -338.93912 0 43300 -338.93912 -338.93912 0.83488218 1.7398578 0.33240021 0.43238849 -338.93912 0 43400 -338.93912 -338.93912 0.38517113 0.30431915 0.24484153 0.60635272 -338.93912 0 43500 -338.93912 -338.93912 -0.012529143 0.037804373 -0.074076369 -0.0013154335 -338.93912 0 43600 -338.93912 -338.93912 -0.0011895813 -0.0074901549 -0.0030131176 0.0069345287 -338.93912 0 43700 -338.93912 -338.93912 -0.0042047005 -0.0028977468 -0.0039888536 -0.0057275012 -338.93912 0 43800 -338.93912 -338.93912 0.0017020022 0.0042642247 0.0055917834 -0.0047500016 -338.93912 0 43900 -338.93912 -338.93912 3.7150923e-05 0.00084593658 0.0010575423 -0.0017920261 -338.93912 0 43997 -338.93912 -338.93912 1.2875706e-07 4.1259657e-08 1.8580728e-07 1.5920425e-07 -338.93912 0 Loop time of 30.341 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.939104799 -338.939116721 -338.939116721 Force two-norm initial, final = 0.0822212 3.08757e-10 Force max component initial, final = 0.0551593 2.20648e-10 Final line search alpha, max atom move = 1 2.20648e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.41 | 28.41 | 28.41 | 0.0 | 93.64 Neigh | 0.052147 | 0.052147 | 0.052147 | 0.0 | 0.17 Comm | 0.44817 | 0.44817 | 0.44817 | 0.0 | 1.48 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 0.01 Other | | 1.428 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43997 -338.94519 -338.94519 -8.3745285 46.905977 -34.721198 -37.308365 -338.94519 0 44000 -338.94519 -338.94519 3.0890126 0.31416338 19.438495 -10.485621 -338.94519 0 44100 -338.9452 -338.9452 -0.38291381 -1.0406348 -0.11044988 0.0023432288 -338.9452 0 44200 -338.9452 -338.9452 -0.04425935 -0.094003118 -0.019032388 -0.019742544 -338.9452 0 44300 -338.9452 -338.9452 0.0040241655 0.0075407476 0.0027797639 0.0017519849 -338.9452 0 44400 -338.9452 -338.9452 0.0044429545 0.013916591 -0.0056911598 0.0051034327 -338.9452 0 44472 -338.9452 -338.9452 -9.9982873e-08 2.353153e-06 2.2815084e-06 -4.93461e-06 -338.9452 0 Loop time of 17.4018 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.945185307 -338.94519773 -338.94519773 Force two-norm initial, final = 0.0833122 7.10392e-09 Force max component initial, final = 0.0556996 5.85979e-09 Final line search alpha, max atom move = 1 5.85979e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 92.92 Neigh | 0.048144 | 0.048144 | 0.048144 | 0.0 | 0.28 Comm | 0.37163 | 0.37163 | 0.37163 | 0.0 | 2.14 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.01 Other | | 0.8107 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44472 -338.95142 -338.95142 -7.7317271 50.723066 -36.078431 -37.839817 -338.95142 0 44500 -338.95143 -338.95143 -0.3012664 -1.0275776 -0.01375678 0.13753522 -338.95143 0 44600 -338.95143 -338.95143 0.0072882825 0.60137322 -0.33806339 -0.24144498 -338.95143 0 44700 -338.95143 -338.95143 0.1886676 0.084469952 0.15268785 0.328845 -338.95143 0 44800 -338.95143 -338.95143 0.0061895394 -0.078544823 0.023788398 0.073325043 -338.95143 0 44900 -338.95143 -338.95143 -0.00046770367 -0.0029169003 0.0040002951 -0.0024865058 -338.95143 0 45000 -338.95143 -338.95143 0.0078413646 0.014513556 0.0037632721 0.0052472659 -338.95143 0 45100 -338.95143 -338.95143 0.002086844 0.0030800678 0.0022682534 0.00091221091 -338.95143 0 45200 -338.95143 -338.95143 -5.491973e-06 0.0023425533 -0.0037583556 0.0013993264 -338.95143 0 45300 -338.95143 -338.95143 3.7473423e-08 1.6388283e-08 3.8434618e-08 5.7597368e-08 -338.95143 0 45400 -338.95143 -338.95143 3.4652722e-09 7.6395026e-09 -6.8827702e-09 9.6390843e-09 -338.95143 0 45500 -338.95143 -338.95143 -2.3057434e-09 -2.7563254e-09 -1.2066522e-09 -2.9542526e-09 -338.95143 0 45513 -338.95143 -338.95143 9.5653381e-10 -5.185558e-10 2.743079e-09 6.4507826e-10 -338.95143 0 Loop time of 38.2309 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.951420902 -338.951434036 -338.951434036 Force two-norm initial, final = 0.0875561 4.18678e-12 Force max component initial, final = 0.0602316 3.25736e-12 Final line search alpha, max atom move = 1 3.25736e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.732 | 35.732 | 35.732 | 0.0 | 93.46 Neigh | 0.072265 | 0.072265 | 0.072265 | 0.0 | 0.19 Comm | 0.76935 | 0.76935 | 0.76935 | 0.0 | 2.01 Output | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.06 Modify | 0.0031538 | 0.0031538 | 0.0031538 | 0.0 | 0.01 Other | | 1.633 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 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 : 45513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45513 -338.95779 -338.95779 -8.3169628 52.059822 -37.558158 -39.452553 -338.95779 0 45600 -338.95781 -338.95781 -0.29414352 -1.0990858 0.16203511 0.054620083 -338.95781 0 45658 -338.95781 -338.95781 -0.030816217 0.0038416927 -0.050308482 -0.045981863 -338.95781 0 Loop time of 5.49669 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.957793939 -338.957807825 -338.957807825 Force two-norm initial, final = 0.0905375 0.000106563 Force max component initial, final = 0.0618183 5.974e-05 Final line search alpha, max atom move = 1 5.974e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9763 | 4.9763 | 4.9763 | 0.0 | 90.53 Neigh | 0.10427 | 0.10427 | 0.10427 | 0.0 | 1.90 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 2.78 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.01 Other | | 0.2629 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45658 -338.96428 -338.96428 -8.0688986 54.248013 -39.062217 -39.392491 -338.96428 0 45700 -338.9643 -338.9643 0.74664164 0.4215946 1.2883119 0.53001842 -338.9643 0 45800 -338.9643 -338.9643 -0.2861505 -0.52993339 0.36656075 -0.69507886 -338.9643 0 45900 -338.9643 -338.9643 0.05928939 0.022226387 0.00015073426 0.15549105 -338.9643 0 46000 -338.9643 -338.9643 0.020944786 0.028363722 0.025067654 0.0094029796 -338.9643 0 46040 -338.9643 -338.9643 -0.069294377 -0.041332455 -0.07652121 -0.090029466 -338.9643 0 Loop time of 14.1385 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.964281924 -338.964296322 -338.964296322 Force two-norm initial, final = 0.093206 0.000150346 Force max component initial, final = 0.0644159 0.000106905 Final line search alpha, max atom move = 1 0.000106905 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.329 | 13.329 | 13.329 | 0.0 | 94.28 Neigh | 0.092925 | 0.092925 | 0.092925 | 0.0 | 0.66 Comm | 0.2645 | 0.2645 | 0.2645 | 0.0 | 1.87 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.01 Other | | 0.4505 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46040 -338.97086 -338.97086 -8.2160213 55.850713 -40.513988 -39.984789 -338.97086 0 46100 -338.97088 -338.97088 -1.2442553 -0.7130084 -0.17454853 -2.845209 -338.97088 0 46200 -338.97088 -338.97088 0.036615935 0.049368227 0.043182295 0.017297284 -338.97088 0 46300 -338.97088 -338.97088 0.00896628 -0.019222667 -0.012960815 0.059082322 -338.97088 0 46400 -338.97088 -338.97088 -0.045171283 -0.050036187 -0.044536064 -0.040941598 -338.97088 0 46500 -338.97088 -338.97088 0.009803146 0.0091115633 0.011655105 0.0086427701 -338.97088 0 46600 -338.97088 -338.97088 0.0029784756 0.0036356743 0.0089311319 -0.0036313794 -338.97088 0 46700 -338.97088 -338.97088 -0.00057171095 0.00081283129 -0.00046071436 -0.0020672498 -338.97088 0 46735 -338.97088 -338.97088 -0.0043738987 -0.0039332286 -0.0033644211 -0.0058240465 -338.97088 0 Loop time of 25.4303 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.970862806 -338.970877704 -338.970877704 Force two-norm initial, final = 0.0957653 9.63558e-06 Force max component initial, final = 0.0663183 6.91569e-06 Final line search alpha, max atom move = 1 6.91569e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.627 | 23.627 | 23.627 | 0.0 | 92.91 Neigh | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.49 Comm | 0.58342 | 0.58342 | 0.58342 | 0.0 | 2.29 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.08 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.01 Other | | 1.072 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46735 -338.97751 -338.97751 -8.2316269 57.453909 -41.836982 -40.311807 -338.97751 0 46800 -338.97753 -338.97753 0.38524733 1.2045883 -0.49041614 0.44156985 -338.97753 0 46900 -338.97753 -338.97753 0.10114102 -0.6963228 0.88511537 0.11463049 -338.97753 0 47000 -338.97753 -338.97753 -0.11259105 -0.24207876 0.072992453 -0.16868683 -338.97753 0 47100 -338.97753 -338.97753 0.03244983 0.0039840181 0.02141581 0.071949662 -338.97753 0 47200 -338.97753 -338.97753 -0.006218502 -0.0086555442 -0.0092142672 -0.00078569473 -338.97753 0 47248 -338.97753 -338.97753 0.0016734039 0.0018376715 -0.0013574848 0.0045400251 -338.97753 0 Loop time of 18.7877 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.977514176 -338.977529522 -338.977529522 Force two-norm initial, final = 0.0980917 1.17761e-05 Force max component initial, final = 0.0682212 5.39094e-06 Final line search alpha, max atom move = 1 5.39094e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 92.99 Neigh | 0.051785 | 0.051785 | 0.051785 | 0.0 | 0.28 Comm | 0.37143 | 0.37143 | 0.37143 | 0.0 | 1.98 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.11 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.8717 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47248 -338.98421 -338.98421 -8.2769698 58.939863 -43.200118 -40.570654 -338.98421 0 47300 -338.98423 -338.98423 -2.0027859 -1.3086774 -1.0323919 -3.6672884 -338.98423 0 47400 -338.98423 -338.98423 0.42313282 1.5057817 0.30418717 -0.54057038 -338.98423 0 47500 -338.98423 -338.98423 0.18550686 0.39855698 0.33702923 -0.17906565 -338.98423 0 47600 -338.98423 -338.98423 -0.04207443 -0.013964364 -0.068888761 -0.043370164 -338.98423 0 47700 -338.98423 -338.98423 0.00209705 -0.013932341 0.010842412 0.009381078 -338.98423 0 47800 -338.98423 -338.98423 -0.008305658 -0.016459951 -0.0094192873 0.00096226481 -338.98423 0 47812 -338.98423 -338.98423 -0.016737626 -0.014969823 -0.022470471 -0.012772583 -338.98423 0 Loop time of 20.6303 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.984212722 -338.984228431 -338.984228431 Force two-norm initial, final = 0.100307 3.79191e-05 Force max component initial, final = 0.0699848 2.66821e-05 Final line search alpha, max atom move = 1 2.66821e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 93.83 Neigh | 0.054667 | 0.054667 | 0.054667 | 0.0 | 0.26 Comm | 0.34095 | 0.34095 | 0.34095 | 0.0 | 1.65 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 0.8746 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47812 -338.99093 -338.99093 -8.3166238 60.313863 -44.553537 -40.710198 -338.99093 0 47900 -338.99095 -338.99095 -0.28230777 -0.20167028 -0.028946469 -0.61630655 -338.99095 0 48000 -338.99095 -338.99095 -0.017002706 0.00067265648 -0.058235949 0.0065551753 -338.99095 0 48100 -338.99095 -338.99095 0.0075474119 -0.0089486391 0.003849543 0.027741332 -338.99095 0 48200 -338.99095 -338.99095 0.0024726379 0.0060156471 -0.001414989 0.0028172556 -338.99095 0 48300 -338.99095 -338.99095 5.1613474e-06 3.0724902e-06 7.2850303e-06 5.1265219e-06 -338.99095 0 48356 -338.99095 -338.99095 -1.3927128e-09 -1.4758456e-08 8.0684153e-08 -7.0103835e-08 -338.99095 0 Loop time of 20.0486 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.990934224 -338.990950218 -338.990950218 Force two-norm initial, final = 0.102358 2.97856e-10 Force max component initial, final = 0.0716155 9.58057e-11 Final line search alpha, max atom move = 1 9.58057e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 92.64 Neigh | 0.068428 | 0.068428 | 0.068428 | 0.0 | 0.34 Comm | 0.49028 | 0.49028 | 0.49028 | 0.0 | 2.45 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 0.9153 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48356 -338.99765 -338.99765 -9.1221622 60.938958 -46.749859 -41.555585 -338.99765 0 48400 -338.99767 -338.99767 -3.2056529 -4.4207307 -6.2266807 1.0304527 -338.99767 0 48500 -338.99767 -338.99767 0.058518426 -0.16832604 0.29968253 0.044198785 -338.99767 0 48600 -338.99767 -338.99767 0.038268066 -0.071918362 0.12264324 0.064079318 -338.99767 0 48700 -338.99767 -338.99767 -0.028042196 -0.074379528 0.03556408 -0.04531114 -338.99767 0 48800 -338.99767 -338.99767 0.00081533787 0.010701737 -0.0044444772 -0.0038112463 -338.99767 0 48900 -338.99767 -338.99767 -0.00057632523 -0.0041113528 0.0038489431 -0.001466566 -338.99767 0 49000 -338.99767 -338.99767 -0.00019906534 0.00010078286 -0.00027650144 -0.00042147745 -338.99767 0 49019 -338.99767 -338.99767 -1.3746272e-05 -9.0249798e-05 7.4544249e-05 -2.5533266e-05 -338.99767 0 Loop time of 24.4436 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.997653914 -338.997670413 -338.997670413 Force two-norm initial, final = 0.104719 1.53605e-07 Force max component initial, final = 0.0723569 1.07152e-07 Final line search alpha, max atom move = 1 1.07152e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 94.11 Neigh | 0.03173 | 0.03173 | 0.03173 | 0.0 | 0.13 Comm | 0.43461 | 0.43461 | 0.43461 | 0.0 | 1.78 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.01 Other | | 0.9701 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49019 -339.00435 -339.00435 -8.2602316 62.825209 -47.107347 -40.498557 -339.00435 0 49100 -339.00437 -339.00437 0.87947535 4.3824747 -0.76072893 -0.98331972 -339.00437 0 49200 -339.00437 -339.00437 -0.12357875 0.20703159 -0.30815652 -0.26961133 -339.00437 0 49300 -339.00437 -339.00437 -0.039938397 -0.051333276 0.039876707 -0.10835862 -339.00437 0 49400 -339.00437 -339.00437 0.092483074 0.0021091195 0.11496109 0.16037901 -339.00437 0 49500 -339.00437 -339.00437 -0.047999801 0.087425247 -0.070951091 -0.16047356 -339.00437 0 49557 -339.00437 -339.00437 0.014364111 -0.02952206 0.041847789 0.030766605 -339.00437 0 Loop time of 19.8844 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.004349333 -339.004365608 -339.004365608 Force two-norm initial, final = 0.105909 7.26098e-05 Force max component initial, final = 0.0745956 4.96895e-05 Final line search alpha, max atom move = 1 4.96895e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 94.73 Neigh | 0.060734 | 0.060734 | 0.060734 | 0.0 | 0.31 Comm | 0.31099 | 0.31099 | 0.31099 | 0.0 | 1.56 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.01 Other | | 0.6744 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 49557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49557 -339.01099 -339.01099 -8.1718012 63.897838 -48.289148 -40.124093 -339.01099 0 49600 -339.01101 -339.01101 0.73022352 -2.1743398 1.425704 2.9393064 -339.01101 0 49700 -339.01101 -339.01101 0.56807812 1.466657 0.93626669 -0.69868937 -339.01101 0 49800 -339.01101 -339.01101 0.005860324 0.020114636 0.12404499 -0.12657865 -339.01101 0 49900 -339.01101 -339.01101 -0.037599085 -0.02309724 -0.012978275 -0.076721739 -339.01101 0 50000 -339.01101 -339.01101 -0.0017846815 -0.0002996724 -0.0011251426 -0.0039292295 -339.01101 0 50100 -339.01101 -339.01101 -0.0007613277 -0.00074119315 -0.00074641435 -0.00079637559 -339.01101 0 50200 -339.01101 -339.01101 -0.0012204133 0.00035684809 -0.0024574525 -0.0015606355 -339.01101 0 50276 -339.01101 -339.01101 0.00075539092 0.0014051978 0.00010859694 0.00075237799 -339.01101 0 Loop time of 26.5568 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.010990253 -339.011006548 -339.011006548 Force two-norm initial, final = 0.107336 2.19583e-06 Force max component initial, final = 0.0758678 1.66831e-06 Final line search alpha, max atom move = 1 1.66831e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.529 | 24.529 | 24.529 | 0.0 | 92.36 Neigh | 0.072467 | 0.072467 | 0.072467 | 0.0 | 0.27 Comm | 0.68125 | 0.68125 | 0.68125 | 0.0 | 2.57 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.018563 | 0.018563 | 0.018563 | 0.0 | 0.07 Other | | 1.256 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50276 -339.01755 -339.01755 -8.0771624 64.926543 -49.514156 -39.643874 -339.01755 0 50300 -339.01756 -339.01756 -1.1082606 -1.4567445 -5.3668883 3.498851 -339.01756 0 50400 -339.01757 -339.01757 -0.036389846 0.021612287 -0.61537435 0.48459253 -339.01757 0 50500 -339.01757 -339.01757 -0.0019534279 -0.0012271845 -0.011098445 0.006465346 -339.01757 0 50600 -339.01757 -339.01757 -0.012248181 -0.0032871439 -0.014241617 -0.019215783 -339.01757 0 50620 -339.01757 -339.01757 0.0043989013 0.0092154049 0.0087636817 -0.0047823827 -339.01757 0 Loop time of 12.7374 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.01754936 -339.017565501 -339.017565501 Force two-norm initial, final = 0.108708 2.18379e-05 Force max component initial, final = 0.0770882 1.09408e-05 Final line search alpha, max atom move = 1 1.09408e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 92.80 Neigh | 0.028053 | 0.028053 | 0.028053 | 0.0 | 0.22 Comm | 0.19393 | 0.19393 | 0.19393 | 0.0 | 1.52 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021445 | 0.021445 | 0.021445 | 0.0 | 0.17 Other | | 0.6737 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 50620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50620 -339.024 -339.024 -7.9307148 65.824987 -50.646771 -38.97036 -339.024 0 50700 -339.02401 -339.02401 -3.9694322 -1.9896254 -4.8811425 -5.0375289 -339.02401 0 50800 -339.02401 -339.02401 0.18930369 0.28969229 0.37935819 -0.10113941 -339.02401 0 50900 -339.02401 -339.02401 -0.10086885 -0.11209965 -0.10819186 -0.082315044 -339.02401 0 51000 -339.02401 -339.02401 -0.081814763 -0.077557456 -0.069250132 -0.098636699 -339.02401 0 51100 -339.02401 -339.02401 0.0033718414 0.003795496 0.0036224489 0.0026975792 -339.02401 0 51146 -339.02401 -339.02401 0.0047016553 0.0038141351 0.0037855139 0.0065053169 -339.02401 0 Loop time of 19.2488 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.023998474 -339.024014317 -339.024014317 Force two-norm initial, final = 0.109824 1.00594e-05 Force max component initial, final = 0.078154 7.72387e-06 Final line search alpha, max atom move = 1 7.72387e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 93.73 Neigh | 0.028002 | 0.028002 | 0.028002 | 0.0 | 0.15 Comm | 0.35109 | 0.35109 | 0.35109 | 0.0 | 1.82 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.8268 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51146 -339.03031 -339.03031 -7.7522946 66.599291 -51.748776 -38.107399 -339.03031 0 51200 -339.03032 -339.03032 0.63377416 0.77951568 -0.51915605 1.6409628 -339.03032 0 51300 -339.03032 -339.03032 0.13846262 0.047332758 0.85030314 -0.48224805 -339.03032 0 51400 -339.03032 -339.03032 -0.27210971 -0.22997432 -0.14534648 -0.44100834 -339.03032 0 51500 -339.03032 -339.03032 0.013428394 -0.002257594 0.0067834798 0.035759296 -339.03032 0 51600 -339.03032 -339.03032 -0.084743395 -0.19876183 -0.020184195 -0.035284161 -339.03032 0 51700 -339.03032 -339.03032 0.013161325 0.025990965 -0.0020964437 0.015589455 -339.03032 0 51800 -339.03032 -339.03032 0.00055281478 0.0010904118 0.0012277977 -0.00065976515 -339.03032 0 51900 -339.03032 -339.03032 7.9600356e-05 -0.00027599036 0.00019036036 0.00032443107 -339.03032 0 52000 -339.03032 -339.03032 1.2442576e-08 8.811275e-09 1.0009606e-08 1.8506846e-08 -339.03032 0 52032 -339.03032 -339.03032 9.9447732e-09 2.2195113e-08 -3.1609503e-08 3.924871e-08 -339.03032 0 Loop time of 32.3813 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.030308755 -339.030324411 -339.030324411 Force two-norm initial, final = 0.110738 6.67275e-11 Force max component initial, final = 0.0790725 4.66001e-11 Final line search alpha, max atom move = 1 4.66001e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.483 | 30.483 | 30.483 | 0.0 | 94.14 Neigh | 0.096544 | 0.096544 | 0.096544 | 0.0 | 0.30 Comm | 0.45167 | 0.45167 | 0.45167 | 0.0 | 1.39 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.01 Other | | 1.348 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52032 -339.03645 -339.03645 -6.7116324 67.267937 -51.885816 -35.517018 -339.03645 0 52100 -339.03647 -339.03647 -0.25409116 -1.3893724 -0.11801987 0.74511879 -339.03647 0 52200 -339.03647 -339.03647 -0.94589868 -1.5062287 -0.23875777 -1.0927096 -339.03647 0 52300 -339.03647 -339.03647 -0.0025461526 -0.039166821 0.018746726 0.012781637 -339.03647 0 52400 -339.03647 -339.03647 -0.025419425 -0.036937874 -0.024871906 -0.014448496 -339.03647 0 52500 -339.03647 -339.03647 -0.014610166 -0.021842563 -0.0077784939 -0.014209443 -339.03647 0 52585 -339.03647 -339.03647 0.00085587913 0.0013172741 -0.0085341524 0.0097845157 -339.03647 0 Loop time of 20.2387 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.036451304 -339.036466488 -339.036466488 Force two-norm initial, final = 0.110129 1.89619e-05 Force max component initial, final = 0.0798654 1.16171e-05 Final line search alpha, max atom move = 1 1.16171e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.866 | 18.866 | 18.866 | 0.0 | 93.22 Neigh | 0.072579 | 0.072579 | 0.072579 | 0.0 | 0.36 Comm | 0.37068 | 0.37068 | 0.37068 | 0.0 | 1.83 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.01 Other | | 0.9281 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52585 -339.0424 -339.0424 -6.4606069 67.82171 -52.899973 -34.303557 -339.0424 0 52600 -339.04241 -339.04241 4.0270029 5.3123579 5.6994196 1.069231 -339.04241 0 52700 -339.04241 -339.04241 -0.73812613 -0.35449094 -1.6954919 -0.16439551 -339.04241 0 52800 -339.04241 -339.04241 0.080960181 0.21307633 0.06588674 -0.036082527 -339.04241 0 52900 -339.04241 -339.04241 0.052485762 0.060141353 0.11368518 -0.016369243 -339.04241 0 53000 -339.04241 -339.04241 0.0055948852 -0.0019619071 0.027188148 -0.008441585 -339.04241 0 53100 -339.04241 -339.04241 -0.0069730777 -0.0035317525 -0.006715224 -0.010672257 -339.04241 0 53200 -339.04241 -339.04241 0.0033402375 0.0055419502 0.0052583126 -0.00077955039 -339.04241 0 53300 -339.04241 -339.04241 -0.0009417489 -0.00049112736 -0.00058311707 -0.0017510023 -339.04241 0 53327 -339.04241 -339.04241 -0.0014963038 0.0053773696 -0.0033131938 -0.0065530871 -339.04241 0 Loop time of 27.374 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.042396273 -339.042410718 -339.042410718 Force two-norm initial, final = 0.110701 1.0951e-05 Force max component initial, final = 0.0805219 7.78031e-06 Final line search alpha, max atom move = 1 7.78031e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.709 | 25.709 | 25.709 | 0.0 | 93.92 Neigh | 0.0891 | 0.0891 | 0.0891 | 0.0 | 0.33 Comm | 0.41572 | 0.41572 | 0.41572 | 0.0 | 1.52 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.01 Other | | 1.158 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53327 -339.04811 -339.04811 -7.0067853 68.250466 -54.767082 -34.50374 -339.04811 0 53400 -339.04813 -339.04813 -0.70081206 -1.0335307 -0.4003365 -0.66856901 -339.04813 0 53500 -339.04813 -339.04813 -0.57575849 -0.43930416 -0.28238658 -1.0055847 -339.04813 0 53600 -339.04813 -339.04813 0.033357306 0.015190638 0.046233075 0.038648205 -339.04813 0 53700 -339.04813 -339.04813 0.00045708202 0.0011665855 0.00059090705 -0.00038624652 -339.04813 0 53800 -339.04813 -339.04813 6.1916162e-06 6.5114713e-06 7.2202573e-06 4.8431199e-06 -339.04813 0 53900 -339.04813 -339.04813 3.7650294e-09 -1.1296259e-09 1.905791e-10 1.2234135e-08 -339.04813 0 53962 -339.04813 -339.04813 5.6855152e-09 1.0652695e-08 1.7555172e-09 4.6483339e-09 -339.04813 0 Loop time of 24.8036 on 1 procs for 635 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 = -339.048112824 -339.048126765 -339.048126765 Force two-norm initial, final = 0.112371 1.46112e-11 Force max component initial, final = 0.0810301 1.26464e-11 Final line search alpha, max atom move = 1 1.26464e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.214 | 23.214 | 23.214 | 0.0 | 93.59 Neigh | 0.069867 | 0.069867 | 0.069867 | 0.0 | 0.28 Comm | 0.43444 | 0.43444 | 0.43444 | 0.0 | 1.75 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.09 Other | | 1.063 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53962 -339.05357 -339.05357 -6.680964 68.551395 -55.665584 -32.928703 -339.05357 0 54000 -339.05358 -339.05358 -0.51731888 0.23941792 -2.3690141 0.5776395 -339.05358 0 54100 -339.05358 -339.05358 -0.6482903 -0.26568698 -0.5280684 -1.1511155 -339.05358 0 54200 -339.05358 -339.05358 -0.20523421 0.058275199 -0.1631604 -0.51081742 -339.05358 0 54300 -339.05358 -339.05358 -0.062686431 -0.072887113 -0.063986285 -0.051185897 -339.05358 0 54400 -339.05358 -339.05358 0.039313472 0.034068374 0.036701378 0.047170663 -339.05358 0 54500 -339.05358 -339.05358 -0.010113782 -0.023645084 -0.012415484 0.0057192232 -339.05358 0 54600 -339.05358 -339.05358 -4.2904194e-05 0.0040234271 0.015258533 -0.019410673 -339.05358 0 54700 -339.05358 -339.05358 -0.002706671 0.022599755 -0.04684983 0.016130062 -339.05358 0 54800 -339.05358 -339.05358 -6.7410877e-06 -7.6493733e-05 6.8896379e-05 -1.2625909e-05 -339.05358 0 54892 -339.05358 -339.05358 -9.6453665e-08 1.1010802e-07 -3.8052018e-07 -1.8948831e-08 -339.05358 0 Loop time of 36.0334 on 1 procs for 930 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 = -339.053570763 -339.05358397 -339.05358397 Force two-norm initial, final = 0.112525 5.58379e-10 Force max component initial, final = 0.0813866 4.51787e-10 Final line search alpha, max atom move = 1 4.51787e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.716 | 33.716 | 33.716 | 0.0 | 93.57 Neigh | 0.068549 | 0.068549 | 0.068549 | 0.0 | 0.19 Comm | 0.59916 | 0.59916 | 0.59916 | 0.0 | 1.66 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.022897 | 0.022897 | 0.022897 | 0.0 | 0.06 Other | | 1.626 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54892 -339.05874 -339.05874 -6.3191469 68.732229 -56.513821 -31.175848 -339.05874 0 54900 -339.05875 -339.05875 -2.0892901 -8.0092058 -1.4513613 3.1926967 -339.05875 0 55000 -339.05875 -339.05875 0.23339017 0.63700787 0.18117798 -0.11801535 -339.05875 0 55100 -339.05875 -339.05875 -0.59090097 -0.67621567 -0.73755712 -0.3589301 -339.05875 0 55200 -339.05875 -339.05875 0.12927745 0.15804055 0.12235287 0.10743893 -339.05875 0 55300 -339.05875 -339.05875 -0.045959534 -0.052939937 -0.077671792 -0.0072668723 -339.05875 0 55400 -339.05875 -339.05875 -0.031281023 -0.027907524 -0.031618555 -0.034316991 -339.05875 0 55500 -339.05875 -339.05875 -0.00053924495 -0.00066971562 0.00017924105 -0.0011272603 -339.05875 0 55600 -339.05875 -339.05875 -3.9438491e-07 1.2693142e-05 1.0297468e-05 -2.4173765e-05 -339.05875 0 55700 -339.05875 -339.05875 2.0349659e-09 9.5142529e-09 -1.490795e-08 1.1498595e-08 -339.05875 0 55744 -339.05875 -339.05875 -7.7442681e-11 9.6292967e-11 -4.558032e-09 4.229411e-09 -339.05875 0 Loop time of 33.1381 on 1 procs for 852 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 = -339.058739033 -339.05875147 -339.05875147 Force two-norm initial, final = 0.112508 1.18745e-11 Force max component initial, final = 0.0816006 5.41166e-12 Final line search alpha, max atom move = 1 5.41166e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.015 | 31.015 | 31.015 | 0.0 | 93.59 Neigh | 0.028067 | 0.028067 | 0.028067 | 0.0 | 0.08 Comm | 0.56553 | 0.56553 | 0.56553 | 0.0 | 1.71 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.07 Other | | 1.507 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 55744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55744 -339.06359 -339.06359 -5.919745 68.785269 -57.30669 -29.237814 -339.06359 0 55800 -339.0636 -339.0636 -1.4793513 -2.520349 -2.1409594 0.2232544 -339.0636 0 55900 -339.0636 -339.0636 -0.031245233 -0.2928415 0.35869222 -0.15958643 -339.0636 0 56000 -339.0636 -339.0636 -0.21500492 -0.31087477 -0.33843312 0.0042931125 -339.0636 0 56100 -339.0636 -339.0636 -0.0021096053 -0.020558648 -0.029013629 0.043243461 -339.0636 0 56200 -339.0636 -339.0636 0.035989499 0.025876361 0.052056705 0.030035431 -339.0636 0 56300 -339.0636 -339.0636 -3.1024342e-06 -0.00016863298 3.8658815e-05 0.00012066686 -339.0636 0 56383 -339.0636 -339.0636 9.6201911e-07 5.1810518e-07 1.0176446e-07 2.2661877e-06 -339.0636 0 Loop time of 24.808 on 1 procs for 639 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 = -339.063586623 -339.063598237 -339.063598237 Force two-norm initial, final = 0.112319 6.12453e-09 Force max component initial, final = 0.0816629 2.69048e-09 Final line search alpha, max atom move = 1 2.69048e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.187 | 23.187 | 23.187 | 0.0 | 93.46 Neigh | 0.064819 | 0.064819 | 0.064819 | 0.0 | 0.26 Comm | 0.46921 | 0.46921 | 0.46921 | 0.0 | 1.89 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.01 Other | | 1.085 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 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 : 56383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56383 -339.06808 -339.06808 -5.4827355 68.708385 -58.042443 -27.114149 -339.06808 0 56400 -339.06809 -339.06809 1.629011 1.8095838 1.5936735 1.4837756 -339.06809 0 56500 -339.06809 -339.06809 -0.24177457 -0.39834064 -0.99113785 0.66415476 -339.06809 0 56600 -339.06809 -339.06809 -0.17275152 -0.13278099 -0.12616732 -0.25930625 -339.06809 0 56700 -339.06809 -339.06809 0.098090874 0.10205064 0.042125037 0.15009694 -339.06809 0 56800 -339.06809 -339.06809 0.043355423 0.074046375 0.026777963 0.029241932 -339.06809 0 56892 -339.06809 -339.06809 0.025987137 0.054150637 -0.0048006802 0.028611454 -339.06809 0 Loop time of 19.835 on 1 procs for 509 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 = -339.068082427 -339.068093182 -339.068093182 Force two-norm initial, final = 0.111965 7.39427e-05 Force max component initial, final = 0.081571 6.42831e-05 Final line search alpha, max atom move = 1 6.42831e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 92.10 Neigh | 0.071491 | 0.071491 | 0.071491 | 0.0 | 0.36 Comm | 0.44203 | 0.44203 | 0.44203 | 0.0 | 2.23 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 1.051 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56892 -339.0722 -339.0722 -4.1511238 69.15046 -58.393542 -23.21029 -339.0722 0 56900 -339.0722 -339.0722 -3.0032216 -8.1305858 -3.4041664 2.5250875 -339.0722 0 57000 -339.07221 -339.07221 0.60955162 0.33509141 0.66921489 0.82434856 -339.07221 0 57100 -339.07221 -339.07221 0.0066918303 -0.038410346 0.063696047 -0.0052102104 -339.07221 0 57200 -339.07221 -339.07221 0.0037266957 0.012572194 0.016507502 -0.017899609 -339.07221 0 57299 -339.07221 -339.07221 -0.0026918875 -0.0019712632 -0.0035476003 -0.002556799 -339.07221 0 Loop time of 15.9015 on 1 procs for 407 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 = -339.072195443 -339.072205266 -339.072205266 Force two-norm initial, final = 0.111299 6.98498e-06 Force max component initial, final = 0.0820952 4.21192e-06 Final line search alpha, max atom move = 1 4.21192e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 92.53 Neigh | 0.068732 | 0.068732 | 0.068732 | 0.0 | 0.43 Comm | 0.34046 | 0.34046 | 0.34046 | 0.0 | 2.14 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.14 Other | | 0.7562 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57299 -339.0759 -339.0759 -4.5233974 67.776854 -58.980518 -22.366528 -339.0759 0 57300 -339.07591 -339.07591 5.5398336 5.2371434 -0.33436848 11.716726 -339.07591 0 57400 -339.07591 -339.07591 -0.068930589 0.24830407 0.20636401 -0.66145985 -339.07591 0 57500 -339.07591 -339.07591 0.027174127 0.14434575 0.21285579 -0.27567916 -339.07591 0 57600 -339.07591 -339.07591 0.011393353 -0.097445612 -0.03155221 0.16317788 -339.07591 0 57700 -339.07591 -339.07591 0.0034958018 -3.6458628e-05 0.0025274077 0.0079964564 -339.07591 0 57800 -339.07591 -339.07591 -0.00011675123 -5.8558845e-05 -3.9030345e-05 -0.00025266451 -339.07591 0 57900 -339.07591 -339.07591 3.6309196e-06 3.6277262e-06 -1.465317e-05 2.1918203e-05 -339.07591 0 58000 -339.07591 -339.07591 -7.1981948e-07 2.7589155e-06 -2.3941422e-06 -2.5242317e-06 -339.07591 0 58097 -339.07591 -339.07591 2.2765825e-09 1.4977974e-08 -6.1309867e-09 -2.0172393e-09 -339.07591 0 Loop time of 30.7765 on 1 procs for 798 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 = -339.075901426 -339.075910376 -339.075910376 Force two-norm initial, final = 0.110228 2.18986e-11 Force max component initial, final = 0.0804639 1.77804e-11 Final line search alpha, max atom move = 1 1.77804e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.64 | 28.64 | 28.64 | 0.0 | 93.06 Neigh | 0.048656 | 0.048656 | 0.048656 | 0.0 | 0.16 Comm | 0.68678 | 0.68678 | 0.68678 | 0.0 | 2.23 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 0.01 Other | | 1.399 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58097 -339.07916 -339.07916 -3.9787543 67.665867 -59.90087 -19.70126 -339.07916 0 58100 -339.07917 -339.07917 2.0311894 2.5136281 9.1448216 -5.5648814 -339.07917 0 58200 -339.07917 -339.07917 0.086158063 -0.44344819 0.40410645 0.29781593 -339.07917 0 58300 -339.07917 -339.07917 -0.038268653 -0.030862125 -0.056457902 -0.027485932 -339.07917 0 58400 -339.07917 -339.07917 -0.0069933623 0.011209414 -0.009547706 -0.022641795 -339.07917 0 58500 -339.07917 -339.07917 0.00054926244 0.0058979907 0.0035568378 -0.0078070412 -339.07917 0 58600 -339.07917 -339.07917 8.5547896e-09 -8.6097583e-07 -9.6405131e-07 1.8506915e-06 -339.07917 0 58637 -339.07917 -339.07917 -1.1568235e-07 2.1682008e-08 -5.672786e-08 -3.1200119e-07 -339.07917 0 Loop time of 19.7936 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 = -339.07916494 -339.079173089 -339.079173089 Force two-norm initial, final = 0.110049 3.80213e-10 Force max component initial, final = 0.0803317 3.70405e-10 Final line search alpha, max atom move = 1 3.70405e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 93.41 Neigh | 0.06461 | 0.06461 | 0.06461 | 0.0 | 0.33 Comm | 0.33673 | 0.33673 | 0.33673 | 0.0 | 1.70 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.01 Other | | 0.9009 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 58637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58637 -339.08195 -339.08195 -3.3938057 67.054066 -60.392532 -16.842951 -339.08195 0 58700 -339.08196 -339.08196 0.36273992 0.25239391 0.36553558 0.47029026 -339.08196 0 58800 -339.08196 -339.08196 0.38198078 0.66071255 0.30096603 0.18426375 -339.08196 0 58900 -339.08196 -339.08196 0.0042302508 0.0038241705 0.0062806273 0.0025859545 -339.08196 0 59000 -339.08196 -339.08196 5.5589434e-05 -0.001898956 -0.0012554124 0.0033211367 -339.08196 0 59100 -339.08196 -339.08196 -1.3346236e-08 2.0484059e-08 -6.2911966e-09 -5.4231571e-08 -339.08196 0 59187 -339.08196 -339.08196 2.0096024e-08 2.7606911e-08 4.1125665e-08 -8.4445033e-09 -339.08196 0 Loop time of 20.0603 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.081954026 -339.081961367 -339.081961367 Force two-norm initial, final = 0.109167 6.2766e-11 Force max component initial, final = 0.079605 4.88261e-11 Final line search alpha, max atom move = 1 4.88261e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.772 | 18.772 | 18.772 | 0.0 | 93.58 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 0.14 Comm | 0.30007 | 0.30007 | 0.30007 | 0.0 | 1.50 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.09 Other | | 0.9423 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59187 -339.08424 -339.08424 -2.7731789 66.30644 -60.819776 -13.8062 -339.08424 0 59200 -339.08425 -339.08425 2.2514796 3.0477141 7.1931554 -3.4864306 -339.08425 0 59300 -339.08425 -339.08425 0.053563321 0.036464758 0.027050637 0.097174569 -339.08425 0 59400 -339.08425 -339.08425 0.061772566 0.2835403 0.063043648 -0.16126625 -339.08425 0 59500 -339.08425 -339.08425 -0.023897703 -0.042141996 -0.067694738 0.038143625 -339.08425 0 59600 -339.08425 -339.08425 -0.026855881 -0.021739104 -0.029715026 -0.029113513 -339.08425 0 59700 -339.08425 -339.08425 -6.0996302e-06 -2.3511258e-06 -2.7323538e-06 -1.3215411e-05 -339.08425 0 59797 -339.08425 -339.08425 6.6846773e-09 1.3725863e-08 3.3248366e-08 -2.6920197e-08 -339.08425 0 Loop time of 22.288 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.084239015 -339.084245621 -339.084245621 Force two-norm initial, final = 0.108199 1.19252e-10 Force max component initial, final = 0.078717 3.94738e-11 Final line search alpha, max atom move = 1 3.94738e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 92.86 Neigh | 0.068759 | 0.068759 | 0.068759 | 0.0 | 0.31 Comm | 0.42124 | 0.42124 | 0.42124 | 0.0 | 1.89 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 1.099 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59797 -339.08599 -339.08599 -2.1177105 65.422947 -61.181534 -10.594545 -339.08599 0 59800 -339.086 -339.086 1.4439039 1.1003565 5.6181063 -2.3867511 -339.086 0 59900 -339.086 -339.086 0.24772863 0.16957044 0.13587579 0.43773965 -339.086 0 60000 -339.086 -339.086 0.13827809 0.067373117 0.082616557 0.26484458 -339.086 0 60100 -339.086 -339.086 0.099571407 0.026502728 0.079571266 0.19264023 -339.086 0 60200 -339.086 -339.086 0.047381593 0.056561146 0.10965114 -0.024067512 -339.086 0 60300 -339.086 -339.086 0.0011862604 0.0063208616 0.0069157816 -0.0096778619 -339.086 0 60400 -339.086 -339.086 0.00012771769 0.00038192487 -4.729374e-05 4.852194e-05 -339.086 0 60500 -339.086 -339.086 0.0016491227 0.0022200336 0.00088375705 0.0018435774 -339.086 0 60600 -339.086 -339.086 -1.5446808e-08 -1.1100732e-07 9.5889209e-08 -3.1222318e-08 -339.086 0 60662 -339.086 -339.086 6.8062127e-09 9.4694646e-09 7.3026942e-09 3.6464792e-09 -339.086 0 Loop time of 31.5165 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.08599099 -339.085996962 -339.085996962 Force two-norm initial, final = 0.107168 2.35771e-11 Force max component initial, final = 0.0776679 1.12411e-11 Final line search alpha, max atom move = 1 1.12411e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.574 | 29.574 | 29.574 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51386 | 0.51386 | 0.51386 | 0.0 | 1.63 Output | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.06 Modify | 0.018395 | 0.018395 | 0.018395 | 0.0 | 0.06 Other | | 1.393 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 60662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60662 -339.08718 -339.08718 -1.6407722 63.357218 -61.042178 -7.2373565 -339.08718 0 60700 -339.08719 -339.08719 -0.51472341 -0.38551416 -0.10624697 -1.0524091 -339.08719 0 60800 -339.08719 -339.08719 -0.095960519 -0.2579438 -0.14246159 0.11252383 -339.08719 0 60900 -339.08719 -339.08719 0.20763801 0.27047018 0.27627705 0.076166811 -339.08719 0 61000 -339.08719 -339.08719 0.12866065 0.039660345 0.09511804 0.25120355 -339.08719 0 61100 -339.08719 -339.08719 0.0014762184 0.0016309674 0.0015824504 0.0012152374 -339.08719 0 61123 -339.08719 -339.08719 -7.8164492e-06 -0.00027150413 0.00021742416 3.063062e-05 -339.08719 0 Loop time of 16.7948 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087183156 -339.087188509 -339.087188509 Force two-norm initial, final = 0.104853 4.83413e-07 Force max component initial, final = 0.0752153 3.22298e-07 Final line search alpha, max atom move = 1 3.22298e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.606 | 15.606 | 15.606 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26159 | 0.26159 | 0.26159 | 0.0 | 1.56 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.01 Other | | 0.9256 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 61123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61123 -339.08779 -339.08779 -0.30891721 64.249217 -61.558601 -3.617367 -339.08779 0 61200 -339.0878 -339.0878 0.20056539 0.71004424 0.57439919 -0.68274725 -339.0878 0 61300 -339.0878 -339.0878 0.041123204 0.09853285 0.099538706 -0.074701944 -339.0878 0 61400 -339.0878 -339.0878 -0.0085155906 0.029034927 -0.013353646 -0.041228053 -339.0878 0 61401 -339.0878 -339.0878 0.043045211 0.032764857 0.047965869 0.048404906 -339.0878 0 Loop time of 10.1728 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087790807 -339.087795986 -339.087795986 Force two-norm initial, final = 0.105754 0.000102081 Force max component initial, final = 0.0762741 5.74645e-05 Final line search alpha, max atom move = 1 5.74645e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4837 | 9.4837 | 9.4837 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 1.50 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.5359 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61401 -339.08778 -339.08778 0.070362567 61.959235 -61.837144 0.088996391 -339.08778 0 61500 -339.08779 -339.08779 -0.19970312 -0.16897217 -0.14483578 -0.2853014 -339.08779 0 61600 -339.08779 -339.08779 -0.095274712 -0.13286027 0.040041745 -0.19300561 -339.08779 0 61700 -339.08779 -339.08779 -0.029254722 -0.063381807 0.041426644 -0.065809003 -339.08779 0 61800 -339.08779 -339.08779 -0.0004913229 -0.0013470388 -0.00075426714 0.00062733723 -339.08779 0 61900 -339.08779 -339.08779 -0.00028572971 -0.0014377875 -0.00049222422 0.0010728226 -339.08779 0 61942 -339.08779 -339.08779 0.00034598741 0.00026808603 0.00045693335 0.00031294285 -339.08779 0 Loop time of 19.7851 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087784986 -339.087789921 -339.087789921 Force two-norm initial, final = 0.103948 1.67911e-06 Force max component initial, final = 0.0735555 5.42487e-07 Final line search alpha, max atom move = 1 5.42487e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27508 | 0.27508 | 0.27508 | 0.0 | 1.39 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Other | | 1.035 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61942 -339.08747 -339.08747 0.38219617 -62.640129 61.842131 1.9445868 -339.08747 0 62000 -339.08748 -339.08748 -0.1303788 -0.028110944 -0.085117172 -0.27790827 -339.08748 0 62100 -339.08748 -339.08748 0.40070189 0.44832759 0.37333554 0.38044254 -339.08748 0 62200 -339.08748 -339.08748 0.023437385 0.02977145 0.026360413 0.014180293 -339.08748 0 62260 -339.08748 -339.08748 -0.00075646456 -0.0012215876 -0.0016390295 0.00059122338 -339.08748 0 Loop time of 11.5943 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.087471481 -339.08747649 -339.08747649 Force two-norm initial, final = 0.104553 4.17066e-06 Force max component initial, final = 0.0743638 1.94567e-06 Final line search alpha, max atom move = 1 1.94567e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 1.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.01 Other | | 0.5146 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 62260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62260 -339.08656 -339.08656 0.90730223 -63.891377 61.054607 5.5586767 -339.08656 0 62300 -339.08656 -339.08656 0.010312044 -0.38921972 0.36232521 0.057830648 -339.08656 0 62400 -339.08656 -339.08656 0.16474455 0.013410048 0.32084776 0.15997583 -339.08656 0 62500 -339.08656 -339.08656 -0.11102817 -0.10343837 -0.13412521 -0.095520936 -339.08656 0 62600 -339.08656 -339.08656 0.039714859 0.0068016613 0.053415512 0.058927405 -339.08656 0 62700 -339.08656 -339.08656 0.0059944707 0.01198323 0.0014942668 0.0045059148 -339.08656 0 62800 -339.08656 -339.08656 0.0045182471 0.0058377862 0.0080391039 -0.00032214875 -339.08656 0 62900 -339.08656 -339.08656 0.00080461732 0.00093990172 0.00063693954 0.00083701069 -339.08656 0 62995 -339.08656 -339.08656 -8.7375025e-07 -1.5128693e-07 6.2960018e-08 -2.5329238e-06 -339.08656 0 Loop time of 26.8456 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.086558228 -339.086563463 -339.086563463 Force two-norm initial, final = 0.105163 1.16433e-07 Force max component initial, final = 0.0758493 2.11766e-08 Final line search alpha, max atom move = 1 2.11766e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.115 | 25.115 | 25.115 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48819 | 0.48819 | 0.48819 | 0.0 | 1.82 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.018075 | 0.018075 | 0.018075 | 0.0 | 0.07 Other | | 1.224 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 62995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62995 -339.08507 -339.08507 3.0600012 -65.008552 62.781825 11.406731 -339.08507 0 63000 -339.08508 -339.08508 -9.3221088 -6.1003488 -6.2732911 -15.592687 -339.08508 0 63100 -339.08508 -339.08508 0.035287069 0.072900991 0.1077568 -0.074796581 -339.08508 0 63200 -339.08508 -339.08508 -0.062269142 -0.083018201 -0.06383243 -0.039956796 -339.08508 0 63291 -339.08508 -339.08508 0.036088371 0.030799819 0.049072732 0.028392561 -339.08508 0 Loop time of 10.8379 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.085073177 -339.085079057 -339.085079057 Force two-norm initial, final = 0.108212 8.16383e-05 Force max component initial, final = 0.0771757 5.82538e-05 Final line search alpha, max atom move = 1 5.82538e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.228 | 10.228 | 10.228 | 0.0 | 94.37 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 0.22 Comm | 0.19147 | 0.19147 | 0.19147 | 0.0 | 1.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.01 Other | | 0.3934 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 63291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63291 -339.08304 -339.08304 2.1022766 -65.479003 59.590191 12.195641 -339.08304 0 63300 -339.08305 -339.08305 -0.47234505 -0.30441376 1.0640366 -2.176658 -339.08305 0 63400 -339.08305 -339.08305 -0.094409229 -0.071537314 0.091512195 -0.30320257 -339.08305 0 63500 -339.08305 -339.08305 -0.025539296 0.027336791 -0.033895525 -0.070059155 -339.08305 0 63600 -339.08305 -339.08305 -0.00051880965 0.00069488196 -0.0022219391 -2.937183e-05 -339.08305 0 63657 -339.08305 -339.08305 0.0033805406 0.003444177 0.0033578739 0.0033395708 -339.08305 0 Loop time of 13.4048 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.083042982 -339.083049151 -339.083049151 Force two-norm initial, final = 0.106211 7.24189e-06 Force max component initial, final = 0.0777345 4.08909e-06 Final line search alpha, max atom move = 1 4.08909e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.474 | 12.474 | 12.474 | 0.0 | 93.05 Neigh | 0.048302 | 0.048302 | 0.048302 | 0.0 | 0.36 Comm | 0.26037 | 0.26037 | 0.26037 | 0.0 | 1.94 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.6215 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 63657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63657 -339.0805 -339.0805 2.7052813 -66.990636 59.799962 15.306518 -339.0805 0 63700 -339.0805 -339.0805 -1.3075448 0.20306389 -1.9969169 -2.1287815 -339.0805 0 63800 -339.0805 -339.0805 0.065436101 0.087327844 0.038647884 0.070332573 -339.0805 0 63900 -339.0805 -339.0805 0.025153965 0.0012270582 0.041871968 0.03236287 -339.0805 0 64000 -339.0805 -339.0805 -0.00048281369 0.00039773613 -0.00036132455 -0.0014848526 -339.0805 0 64100 -339.0805 -339.0805 -5.1768827e-08 -5.139282e-08 -5.423176e-08 -4.9681902e-08 -339.0805 0 64200 -339.0805 -339.0805 3.1667649e-09 1.6517424e-09 4.1418149e-09 3.7067373e-09 -339.0805 0 64244 -339.0805 -339.0805 5.0155072e-09 5.5020729e-09 7.4755676e-09 2.068881e-09 -339.0805 0 Loop time of 21.4663 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.080495268 -339.080502193 -339.080502193 Force two-norm initial, final = 0.108304 1.20525e-11 Force max component initial, final = 0.0795293 8.87427e-12 Final line search alpha, max atom move = 1 8.87427e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.99 | 19.99 | 19.99 | 0.0 | 93.12 Neigh | 0.068902 | 0.068902 | 0.068902 | 0.0 | 0.32 Comm | 0.32075 | 0.32075 | 0.32075 | 0.0 | 1.49 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 1.084 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 64244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64244 -339.07746 -339.07746 5.3863117 -66.638171 60.766219 22.030886 -339.07746 0 64300 -339.07747 -339.07747 -0.16403865 -0.9348169 0.16519949 0.27750146 -339.07747 0 64400 -339.07747 -339.07747 -0.00066695702 0.012004442 0.0077592124 -0.021764526 -339.07747 0 64500 -339.07747 -339.07747 0.00097085631 0.0012056121 0.0011543252 0.00055263163 -339.07747 0 64565 -339.07747 -339.07747 0.00021685583 0.00038432014 0.00018427802 8.1969323e-05 -339.07747 0 Loop time of 11.7724 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.077458152 -339.077466154 -339.077466154 Force two-norm initial, final = 0.110432 6.67496e-07 Force max component initial, final = 0.0791111 4.56289e-07 Final line search alpha, max atom move = 1 4.56289e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.989 | 10.989 | 10.989 | 0.0 | 93.34 Neigh | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.38 Comm | 0.2356 | 0.2356 | 0.2356 | 0.0 | 2.00 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.5031 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 64565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64565 -339.07397 -339.07397 3.0214961 -69.186657 59.416369 18.834777 -339.07397 0 64600 -339.07398 -339.07398 0.23506904 1.3862383 -0.54855494 -0.13247622 -339.07398 0 64700 -339.07398 -339.07398 0.014400558 0.13525034 0.0081966953 -0.10024536 -339.07398 0 64800 -339.07398 -339.07398 -0.062849592 -0.022587649 -0.092025622 -0.073935504 -339.07398 0 64900 -339.07398 -339.07398 -0.00048099734 -0.00034692081 -0.0007276555 -0.00036841569 -339.07398 0 65000 -339.07398 -339.07398 -2.4354104e-07 4.1667049e-07 -1.006504e-06 -1.4078958e-07 -339.07398 0 65080 -339.07398 -339.07398 -1.0940538e-08 -2.5818797e-08 -5.6668219e-11 -6.9461478e-09 -339.07398 0 Loop time of 18.9047 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.073969169 -339.073977683 -339.073977683 Force two-norm initial, final = 0.110829 1.16656e-10 Force max component initial, final = 0.0821372 3.06539e-11 Final line search alpha, max atom move = 1 3.06539e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.379 | 17.379 | 17.379 | 0.0 | 91.93 Neigh | 0.092774 | 0.092774 | 0.092774 | 0.0 | 0.49 Comm | 0.44432 | 0.44432 | 0.44432 | 0.0 | 2.35 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.9869 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65080 -339.07005 -339.07005 4.7995993 -68.537107 59.157948 23.777957 -339.07005 0 65100 -339.07006 -339.07006 -0.40975791 -0.57501669 -0.26508999 -0.38916706 -339.07006 0 65200 -339.07006 -339.07006 -0.011934845 -0.09986649 0.050762953 0.013299003 -339.07006 0 65277 -339.07006 -339.07006 -0.018377351 -0.0052897892 -0.03521679 -0.014625475 -339.07006 0 Loop time of 7.26098 on 1 procs for 197 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 = -339.070051323 -339.070060817 -339.070060817 Force two-norm initial, final = 0.111472 6.00727e-05 Force max component initial, final = 0.0813664 4.18067e-05 Final line search alpha, max atom move = 1 4.18067e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8042 | 6.8042 | 6.8042 | 0.0 | 93.71 Neigh | 0.048025 | 0.048025 | 0.048025 | 0.0 | 0.66 Comm | 0.04253 | 0.04253 | 0.04253 | 0.0 | 0.59 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.01 Other | | 0.3656 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65277 -339.06573 -339.06573 5.278914 -68.830757 58.486799 26.1807 -339.06573 0 65300 -339.06574 -339.06574 3.3028319 2.1351076 1.3128607 6.4605275 -339.06574 0 65400 -339.06575 -339.06575 0.22791897 -0.14821061 0.71435859 0.11760895 -339.06575 0 65500 -339.06575 -339.06575 0.025881725 0.13563944 -0.11381963 0.055825371 -339.06575 0 65600 -339.06575 -339.06575 -0.033077163 -0.044217731 -0.039369195 -0.015644562 -339.06575 0 65700 -339.06575 -339.06575 -0.0033345009 -0.0027908931 -0.0024175468 -0.0047950627 -339.06575 0 65800 -339.06575 -339.06575 -0.00019591716 -0.00020973079 -0.0001136796 -0.0002643411 -339.06575 0 65900 -339.06575 -339.06575 4.8024239e-08 2.0546513e-07 -1.3417106e-07 7.2778641e-08 -339.06575 0 66000 -339.06575 -339.06575 7.4474144e-09 1.0966566e-08 3.4697875e-09 7.9058893e-09 -339.06575 0 66039 -339.06575 -339.06575 3.9519938e-09 4.815518e-09 2.4587727e-09 4.5816907e-09 -339.06575 0 Loop time of 27.9403 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.065734948 -339.065745331 -339.065745331 Force two-norm initial, final = 0.112055 1.0754e-11 Force max component initial, final = 0.0817155 5.71739e-12 Final line search alpha, max atom move = 1 5.71739e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.948 | 25.948 | 25.948 | 0.0 | 92.87 Neigh | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.46 Comm | 0.43455 | 0.43455 | 0.43455 | 0.0 | 1.56 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.01 Other | | 1.426 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 66039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66039 -339.06105 -339.06105 5.7575257 -68.979872 57.825161 28.427289 -339.06105 0 66100 -339.06106 -339.06106 -2.0800379 -0.016411118 -2.9867345 -3.2369682 -339.06106 0 66200 -339.06106 -339.06106 -0.00059756858 -0.017825193 0.011728739 0.0043037489 -339.06106 0 66300 -339.06106 -339.06106 0.0039600107 0.043456948 -0.032902061 0.0013251449 -339.06106 0 66400 -339.06106 -339.06106 2.5079261e-05 6.4100736e-07 7.5933743e-06 6.70034e-05 -339.06106 0 66500 -339.06106 -339.06106 -3.1674689e-08 4.7279732e-07 4.017862e-07 -9.6960758e-07 -339.06106 0 66576 -339.06106 -339.06106 2.1236778e-09 5.9682791e-09 3.2385487e-09 -2.8357946e-09 -339.06106 0 Loop time of 19.6993 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.061050946 -339.061062212 -339.061062212 Force two-norm initial, final = 0.11254 1.49017e-11 Force max component initial, final = 0.0818931 7.0861e-12 Final line search alpha, max atom move = 1 7.0861e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.413 | 18.413 | 18.413 | 0.0 | 93.47 Neigh | 0.096704 | 0.096704 | 0.096704 | 0.0 | 0.49 Comm | 0.49656 | 0.49656 | 0.49656 | 0.0 | 2.52 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.6912 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 66576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66576 -339.05603 -339.05603 5.9719959 -69.013237 57.068856 29.860369 -339.05603 0 66600 -339.05604 -339.05604 -0.58019145 -0.4927749 -0.62392773 -0.62387172 -339.05604 0 66700 -339.05604 -339.05604 -0.00605391 -0.1016372 0.059399403 0.02407607 -339.05604 0 66800 -339.05604 -339.05604 0.01658655 0.010320589 0.024592879 0.014846181 -339.05604 0 66900 -339.05604 -339.05604 -0.0050674558 -0.024930954 -0.0038781195 0.013606707 -339.05604 0 67000 -339.05604 -339.05604 1.5503472e-06 9.4835999e-06 -1.8146094e-05 1.3313535e-05 -339.05604 0 67100 -339.05604 -339.05604 -1.1402941e-07 -2.3520144e-07 -4.338056e-08 -6.3506221e-08 -339.05604 0 67141 -339.05604 -339.05604 1.4743616e-07 1.6788692e-07 1.6319611e-07 1.1122546e-07 -339.05604 0 Loop time of 20.6645 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.056030509 -339.056042593 -339.056042593 Force two-norm initial, final = 0.112614 3.0844e-10 Force max component initial, final = 0.0819334 1.99333e-10 Final line search alpha, max atom move = 1 1.99333e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.366 | 19.366 | 19.366 | 0.0 | 93.72 Neigh | 0.068344 | 0.068344 | 0.068344 | 0.0 | 0.33 Comm | 0.31422 | 0.31422 | 0.31422 | 0.0 | 1.52 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.01 Other | | 0.9143 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 67141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67141 -339.0507 -339.0507 6.5643744 -68.893669 56.25548 32.331313 -339.0507 0 67200 -339.05072 -339.05072 -0.55385807 1.1980583 -0.85962 -2.0000125 -339.05072 0 67300 -339.05072 -339.05072 0.010493475 0.38911535 -0.01080789 -0.34682704 -339.05072 0 67400 -339.05072 -339.05072 -0.044478244 0.081317416 -0.13259415 -0.082157999 -339.05072 0 67500 -339.05072 -339.05072 -0.0093625676 -0.00060165576 -0.01930914 -0.0081769067 -339.05072 0 67600 -339.05072 -339.05072 -0.00041355433 0.00026374509 5.6333911e-05 -0.001560742 -339.05072 0 67642 -339.05072 -339.05072 -3.2632232e-06 -4.9422706e-06 6.8480526e-06 -1.1695452e-05 -339.05072 0 Loop time of 18.3765 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.050704685 -339.050717609 -339.050717609 Force two-norm initial, final = 0.112963 1.07765e-07 Force max component initial, final = 0.0817921 2.18855e-08 Final line search alpha, max atom move = 1 2.18855e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.2 | 17.2 | 17.2 | 0.0 | 93.60 Neigh | 0.092585 | 0.092585 | 0.092585 | 0.0 | 0.50 Comm | 0.35264 | 0.35264 | 0.35264 | 0.0 | 1.92 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.01 Other | | 0.7294 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 67642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67642 -339.04511 -339.04511 7.7329757 -67.09982 55.42189 34.876857 -339.04511 0 67700 -339.04512 -339.04512 -1.3865942 -2.0829126 -2.1497286 0.072858732 -339.04512 0 67800 -339.04512 -339.04512 0.27196478 1.2771454 -0.24275091 -0.21850016 -339.04512 0 67900 -339.04512 -339.04512 -0.0044720186 -0.19819009 -0.11761174 0.30238577 -339.04512 0 68000 -339.04512 -339.04512 0.090987554 0.082200488 0.059445307 0.13131687 -339.04512 0 68100 -339.04512 -339.04512 -0.0015913104 0.04190123 0.01020726 -0.056882422 -339.04512 0 68200 -339.04512 -339.04512 0.0012504762 -0.00070352992 0.0016065452 0.0028484132 -339.04512 0 68300 -339.04512 -339.04512 3.3788408e-05 0.0039736954 -0.0014182957 -0.0024540345 -339.04512 0 68400 -339.04512 -339.04512 2.593441e-06 3.5936008e-05 0.00014695401 -0.0001751097 -339.04512 0 68493 -339.04512 -339.04512 -5.925213e-09 -2.4112458e-09 -7.0001684e-09 -8.3642248e-09 -339.04512 0 Loop time of 31.2023 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.045107221 -339.045120972 -339.045120972 Force two-norm initial, final = 0.11199 1.79515e-11 Force max component initial, final = 0.0796631 9.93016e-12 Final line search alpha, max atom move = 1 9.93016e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.123 | 29.123 | 29.123 | 0.0 | 93.34 Neigh | 0.052447 | 0.052447 | 0.052447 | 0.0 | 0.17 Comm | 0.50506 | 0.50506 | 0.50506 | 0.0 | 1.62 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.01 Other | | 1.519 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 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 : 68493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68493 -339.03927 -339.03927 7.209431 -68.312189 54.459519 35.480963 -339.03927 0 68500 -339.03928 -339.03928 -4.0087855 -2.6236273 -6.8906059 -2.5121234 -339.03928 0 68600 -339.03928 -339.03928 0.882523 1.5490563 0.29919166 0.79932104 -339.03928 0 68680 -339.03928 -339.03928 0.073642374 0.049892599 0.12593381 0.045100712 -339.03928 0 Loop time of 6.89569 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.039266774 -339.039281111 -339.039281111 Force two-norm initial, final = 0.112679 0.000170639 Force max component initial, final = 0.0811033 0.000149508 Final line search alpha, max atom move = 1 0.000149508 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3647 | 6.3647 | 6.3647 | 0.0 | 92.30 Neigh | 0.089022 | 0.089022 | 0.089022 | 0.0 | 1.29 Comm | 0.094495 | 0.094495 | 0.094495 | 0.0 | 1.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.020917 | 0.020917 | 0.020917 | 0.0 | 0.30 Other | | 0.3264 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76666 ave 76666 max 76666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76666 Ave neighs/atom = 660.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68680 -339.03321 -339.03321 7.5554429 -67.776546 53.6097 36.833175 -339.03321 0 68700 -339.03323 -339.03323 4.8206696 -0.48776821 5.9148013 9.0349757 -339.03323 0 68800 -339.03323 -339.03323 0.16225238 2.23798 -1.6331013 -0.11812159 -339.03323 0 68900 -339.03323 -339.03323 -0.082121202 -0.16353948 -0.036414865 -0.04640926 -339.03323 0 69000 -339.03323 -339.03323 -0.019350795 -0.015646836 0.04230774 -0.08471329 -339.03323 0 69009 -339.03323 -339.03323 0.027015672 0.033322487 0.037092727 0.010631802 -339.03323 0 Loop time of 12.1377 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.033213053 -339.033228023 -339.033228023 Force two-norm initial, final = 0.112313 6.19607e-05 Force max component initial, final = 0.0804682 4.40368e-05 Final line search alpha, max atom move = 1 4.40368e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 91.84 Neigh | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.96 Comm | 0.20003 | 0.20003 | 0.20003 | 0.0 | 1.65 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.17 Other | | 0.6521 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 69009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69009 -339.02698 -339.02698 7.744306 -67.186841 52.494624 37.925135 -339.02698 0 69100 -339.02699 -339.02699 -0.2833906 1.1278615 -1.2856082 -0.69242511 -339.02699 0 69200 -339.02699 -339.02699 -0.21823022 -0.20476701 0.21711224 -0.6670359 -339.02699 0 69300 -339.02699 -339.02699 0.020071994 0.010009315 0.04022687 0.0099797962 -339.02699 0 69400 -339.02699 -339.02699 -0.00062731221 -0.001603101 -0.00057350118 0.00029466558 -339.02699 0 69500 -339.02699 -339.02699 -5.0436941e-07 1.5273278e-05 -1.5860549e-05 -9.2583671e-07 -339.02699 0 69592 -339.02699 -339.02699 -9.41869e-09 -2.0307258e-08 -3.8687151e-08 3.0738339e-08 -339.02699 0 Loop time of 21.3995 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.026976274 -339.026991703 -339.026991703 Force two-norm initial, final = 0.111629 9.33548e-11 Force max component initial, final = 0.0797689 4.59302e-11 Final line search alpha, max atom move = 1 4.59302e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 92.95 Neigh | 0.052036 | 0.052036 | 0.052036 | 0.0 | 0.24 Comm | 0.37075 | 0.37075 | 0.37075 | 0.0 | 1.73 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 1.084 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 69592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69592 -339.02059 -339.02059 7.9164715 -66.497175 51.383367 38.863222 -339.02059 0 69600 -339.0206 -339.0206 2.1144947 -8.8723545 4.0069192 11.208919 -339.0206 0 69700 -339.0206 -339.0206 0.73679238 1.3711418 1.0878736 -0.24863824 -339.0206 0 69800 -339.0206 -339.0206 -0.11369619 -0.11728304 -0.22098245 -0.0028230926 -339.0206 0 69900 -339.0206 -339.0206 -0.042263466 -0.061784277 -0.040197965 -0.024808157 -339.0206 0 70000 -339.0206 -339.0206 -0.00012300227 0.00031421109 -0.00099663031 0.00031341241 -339.0206 0 70100 -339.0206 -339.0206 -2.5189805e-07 -3.7341588e-08 1.465309e-07 -8.6488345e-07 -339.0206 0 70101 -339.0206 -339.0206 2.0001627e-06 2.5577911e-06 2.8445379e-06 5.9815905e-07 -339.0206 0 Loop time of 18.6881 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.020585888 -339.020601708 -339.020601708 Force two-norm initial, final = 0.110812 4.6219e-09 Force max component initial, final = 0.0789509 3.37714e-09 Final line search alpha, max atom move = 1 3.37714e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.433 | 17.433 | 17.433 | 0.0 | 93.28 Neigh | 0.07257 | 0.07257 | 0.07257 | 0.0 | 0.39 Comm | 0.28506 | 0.28506 | 0.28506 | 0.0 | 1.53 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.8964 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 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 : 70101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70101 -339.01407 -339.01407 8.0798521 -65.660495 50.263116 39.636935 -339.01407 0 70200 -339.01409 -339.01409 -0.034030875 -0.19171281 0.16053133 -0.070911141 -339.01409 0 70300 -339.01409 -339.01409 0.0097508974 -0.01717032 0.048709606 -0.0022865941 -339.01409 0 70400 -339.01409 -339.01409 -0.0074574897 -0.008812265 -0.0065831244 -0.0069770799 -339.01409 0 70500 -339.01409 -339.01409 0.0023862162 0.0024080247 0.003288291 0.0014623329 -339.01409 0 70600 -339.01409 -339.01409 -0.0024095765 -0.0023745957 -0.002877399 -0.0019767349 -339.01409 0 70640 -339.01409 -339.01409 9.9940411e-05 0.0035049497 0.0019983986 -0.0052035271 -339.01409 0 Loop time of 19.7422 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 = -339.014070961 -339.014087105 -339.014087105 Force two-norm initial, final = 0.109801 7.85828e-06 Force max component initial, final = 0.0779583 6.17803e-06 Final line search alpha, max atom move = 1 6.17803e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 93.42 Neigh | 0.072576 | 0.072576 | 0.072576 | 0.0 | 0.37 Comm | 0.19798 | 0.19798 | 0.19798 | 0.0 | 1.00 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.017555 | 0.017555 | 0.017555 | 0.0 | 0.09 Other | | 1.01 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 70640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70640 -339.00746 -339.00746 7.792487 -64.710136 48.640177 39.44742 -339.00746 0 70700 -339.00748 -339.00748 -0.14726209 1.3489037 0.20823223 -1.9989222 -339.00748 0 70800 -339.00748 -339.00748 -0.11123535 -0.1057793 -0.26793255 0.040005804 -339.00748 0 70900 -339.00748 -339.00748 -0.065867866 0.00025147574 -0.029379646 -0.16847543 -339.00748 0 71000 -339.00748 -339.00748 0.052520861 0.063660638 0.035299162 0.058602784 -339.00748 0 71100 -339.00748 -339.00748 0.00061511408 -0.00090885 0.0011339603 0.0016202319 -339.00748 0 71199 -339.00748 -339.00748 -0.00067201702 -0.00054811602 -0.0013163798 -0.00015155523 -339.00748 0 Loop time of 20.5002 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 = -339.007460093 -339.007476404 -339.007476404 Force two-norm initial, final = 0.107885 1.73639e-06 Force max component initial, final = 0.0768308 1.56289e-06 Final line search alpha, max atom move = 1 1.56289e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.182 | 19.182 | 19.182 | 0.0 | 93.57 Neigh | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.57 Comm | 0.31854 | 0.31854 | 0.31854 | 0.0 | 1.55 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.8808 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71199 -339.00078 -339.00078 8.0930673 -64.061385 47.890175 40.450413 -339.00078 0 71200 -339.00079 -339.00079 -1.6285096 -7.6689535 7.7417851 -4.9583605 -339.00079 0 71300 -339.0008 -339.0008 -0.26206473 -0.21724803 -0.20721266 -0.3617335 -339.0008 0 71400 -339.0008 -339.0008 0.22361979 0.26351422 0.31605844 0.091286725 -339.0008 0 71500 -339.0008 -339.0008 0.073207995 0.11606884 0.1076509 -0.0040957531 -339.0008 0 71600 -339.0008 -339.0008 0.017133539 0.0036343274 0.0056557375 0.042110551 -339.0008 0 71700 -339.0008 -339.0008 0.026626341 0.0073742825 0.010249715 0.062255025 -339.0008 0 71800 -339.0008 -339.0008 0.0090216037 0.004011134 0.0048167354 0.018236942 -339.0008 0 71900 -339.0008 -339.0008 0.0015992344 -0.00019976086 8.4451865e-05 0.0049130121 -339.0008 0 72000 -339.0008 -339.0008 -0.003357102 -0.005682198 -0.0053215699 0.00093246201 -339.0008 0 72100 -339.0008 -339.0008 -0.0057453406 -0.0093528994 -0.0087980807 0.00091495835 -339.0008 0 72200 -339.0008 -339.0008 0.0065279487 0.0096012006 0.0091295756 0.00085307001 -339.0008 0 72300 -339.0008 -339.0008 1.1280788e-05 -1.0465549e-05 -7.1885879e-07 4.5026771e-05 -339.0008 0 72317 -339.0008 -339.0008 -4.7506523e-07 -4.5318649e-07 -4.9895193e-07 -4.7305727e-07 -339.0008 0 Loop time of 40.7755 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.000780965 -339.000797331 -339.000797331 Force two-norm initial, final = 0.107413 1.13463e-09 Force max component initial, final = 0.0760615 5.92397e-10 Final line search alpha, max atom move = 1 5.92397e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.321 | 38.321 | 38.321 | 0.0 | 93.98 Neigh | 0.0037389 | 0.0037389 | 0.0037389 | 0.0 | 0.01 Comm | 0.54964 | 0.54964 | 0.54964 | 0.0 | 1.35 Output | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.00 Modify | 0.0026791 | 0.0026791 | 0.0026791 | 0.0 | 0.01 Other | | 1.898 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72317 -338.99406 -338.99406 8.3589625 -62.506733 46.645172 40.938448 -338.99406 0 72400 -338.99408 -338.99408 -0.8583825 0.65720914 -1.0281985 -2.2041581 -338.99408 0 72500 -338.99408 -338.99408 -0.053937066 0.14850913 -0.12354639 -0.18677394 -338.99408 0 72600 -338.99408 -338.99408 0.050917204 -0.15435092 0.19780173 0.10930079 -338.99408 0 72700 -338.99408 -338.99408 0.01985208 -0.058644558 -0.075312954 0.19351375 -338.99408 0 72800 -338.99408 -338.99408 -0.056802874 -0.10212754 -0.094324751 0.026043671 -338.99408 0 72900 -338.99408 -338.99408 -0.045993365 -0.097219426 -0.083912214 0.043151543 -338.99408 0 72990 -338.99408 -338.99408 0.017477598 0.035885114 0.031639194 -0.015091515 -338.99408 0 Loop time of 24.5308 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.994061287 -338.994077976 -338.994077976 Force two-norm initial, final = 0.105609 5.9881e-05 Force max component initial, final = 0.0742165 4.26112e-05 Final line search alpha, max atom move = 1 4.26112e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.024 | 23.024 | 23.024 | 0.0 | 93.86 Neigh | 0.096733 | 0.096733 | 0.096733 | 0.0 | 0.39 Comm | 0.42086 | 0.42086 | 0.42086 | 0.0 | 1.72 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 0.9867 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72990 -338.98733 -338.98733 8.4031354 -61.213239 45.391691 41.030954 -338.98733 0 73000 -338.98734 -338.98734 -3.0247543 -1.3569703 -3.3996183 -4.3176742 -338.98734 0 73100 -338.98734 -338.98734 -0.62542933 -1.0944013 0.05250426 -0.83439096 -338.98734 0 73187 -338.98734 -338.98734 0.0077001692 0.035605773 -0.016767186 0.0042619198 -338.98734 0 Loop time of 7.32602 on 1 procs for 197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.987327347 -338.987343563 -338.987343563 Force two-norm initial, final = 0.103813 5.24879e-05 Force max component initial, final = 0.0726822 4.22798e-05 Final line search alpha, max atom move = 1 4.22798e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8151 | 6.8151 | 6.8151 | 0.0 | 93.03 Neigh | 0.10036 | 0.10036 | 0.10036 | 0.0 | 1.37 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 0.59 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.01 Other | | 0.3667 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73187 -338.98061 -338.98061 9.2130523 -58.301889 44.058762 41.882283 -338.98061 0 73200 -338.98062 -338.98062 -4.7588183 -9.7606283 2.2481838 -6.7640105 -338.98062 0 73300 -338.98062 -338.98062 0.90510926 1.5416213 1.2223604 -0.048653877 -338.98062 0 73400 -338.98062 -338.98062 -0.36726733 -0.056651721 -0.89507885 -0.15007142 -338.98062 0 73500 -338.98062 -338.98062 0.017771486 0.072857436 -0.13202176 0.11247878 -338.98062 0 73600 -338.98062 -338.98062 0.0078605237 0.0038549521 0.0095125145 0.010214105 -338.98062 0 73695 -338.98062 -338.98062 0.00031743912 -0.00029761141 0.0018564685 -0.00060653968 -338.98062 0 Loop time of 18.6087 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.980605485 -338.980621609 -338.980621609 Force two-norm initial, final = 0.101085 3.68241e-06 Force max component initial, final = 0.0692261 2.20426e-06 Final line search alpha, max atom move = 1 2.20426e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 93.24 Neigh | 0.044212 | 0.044212 | 0.044212 | 0.0 | 0.24 Comm | 0.41121 | 0.41121 | 0.41121 | 0.0 | 2.21 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.8016 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73695 -338.97392 -338.97392 8.3345182 -58.470385 42.683516 40.790424 -338.97392 0 73700 -338.97393 -338.97393 -2.5958991 -6.8236192 6.0472776 -7.0113557 -338.97393 0 73800 -338.97394 -338.97394 0.063893902 0.094026304 0.29062635 -0.19297095 -338.97394 0 73900 -338.97394 -338.97394 -0.002908106 0.013990324 0.0043957472 -0.027110389 -338.97394 0 74000 -338.97394 -338.97394 -0.011266367 -0.017934138 -0.0067718428 -0.0090931192 -338.97394 0 74100 -338.97394 -338.97394 -1.4395108e-06 -5.620902e-05 5.9847603e-05 -7.9571158e-06 -338.97394 0 74200 -338.97394 -338.97394 -2.1122535e-08 -3.7761012e-08 -1.2075758e-08 -1.3530836e-08 -338.97394 0 74226 -338.97394 -338.97394 -6.6570509e-09 -1.528152e-08 -2.2615983e-09 -2.4280342e-09 -338.97394 0 Loop time of 19.4676 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.973920254 -338.973935926 -338.973935926 Force two-norm initial, final = 0.0997379 1.87709e-11 Force max component initial, final = 0.0694271 1.81463e-11 Final line search alpha, max atom move = 1 1.81463e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 92.63 Neigh | 0.13719 | 0.13719 | 0.13719 | 0.0 | 0.70 Comm | 0.38161 | 0.38161 | 0.38161 | 0.0 | 1.96 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.01 Other | | 0.9144 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74226 -338.96729 -338.96729 8.2691109 -56.936916 41.293902 40.450346 -338.96729 0 74300 -338.96731 -338.96731 0.98175076 1.1510729 -0.12978746 1.9239668 -338.96731 0 74400 -338.96731 -338.96731 -0.16620405 0.22051676 -0.31839477 -0.40073412 -338.96731 0 74500 -338.96731 -338.96731 -0.066669527 -0.10124599 -0.36870568 0.26994309 -338.96731 0 74600 -338.96731 -338.96731 -0.047900017 0.034326799 -0.12060907 -0.05741778 -338.96731 0 74700 -338.96731 -338.96731 -0.019622151 -0.024947973 -0.012325098 -0.021593382 -338.96731 0 74800 -338.96731 -338.96731 -0.01509033 -0.025487991 -0.0055467147 -0.014236284 -338.96731 0 74850 -338.96731 -338.96731 -0.0078555917 -0.022240379 -0.009174078 0.0078476813 -338.96731 0 Loop time of 22.7817 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.967293731 -338.967308994 -338.967308994 Force two-norm initial, final = 0.0974223 3.37681e-05 Force max component initial, final = 0.067607 2.64099e-05 Final line search alpha, max atom move = 1 2.64099e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 93.95 Neigh | 0.09246 | 0.09246 | 0.09246 | 0.0 | 0.41 Comm | 0.38709 | 0.38709 | 0.38709 | 0.0 | 1.70 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.01 Other | | 0.8958 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76650 ave 76650 max 76650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76650 Ave neighs/atom = 660.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74850 -338.96075 -338.96075 8.1673115 -55.341485 39.86637 39.977049 -338.96075 0 74900 -338.96076 -338.96076 0.025191652 0.45638703 0.13036916 -0.51118123 -338.96076 0 75000 -338.96076 -338.96076 0.014033978 0.02536615 0.033940758 -0.017204973 -338.96076 0 75100 -338.96076 -338.96076 0.0057861646 0.012825845 0.014057957 -0.0095253083 -338.96076 0 75101 -338.96076 -338.96076 0.0032184588 -0.0011217619 0.0020816192 0.0086955191 -338.96076 0 Loop time of 9.20302 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.960748944 -338.960763738 -338.960763738 Force two-norm initial, final = 0.0949553 1.45221e-05 Force max component initial, final = 0.0657133 1.0325e-05 Final line search alpha, max atom move = 1 1.0325e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6552 | 8.6552 | 8.6552 | 0.0 | 94.05 Neigh | 0.027578 | 0.027578 | 0.027578 | 0.0 | 0.30 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 1.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01 Other | | 0.3445 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 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 : 75101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75101 -338.95431 -338.95431 8.2637908 -53.392748 38.430369 39.753752 -338.95431 0 75200 -338.95432 -338.95432 -0.11080496 -0.47926147 0.82960844 -0.68276186 -338.95432 0 75300 -338.95432 -338.95432 0.021686068 0.050511038 0.0090532086 0.0054939588 -338.95432 0 75400 -338.95432 -338.95432 -0.0016779723 0.010916435 -0.004431065 -0.011519287 -338.95432 0 75424 -338.95432 -338.95432 -0.047083706 -0.067026285 -0.03141832 -0.042806512 -338.95432 0 Loop time of 11.8406 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.954308119 -338.954322388 -338.954322388 Force two-norm initial, final = 0.0923501 0.000104314 Force max component initial, final = 0.0634 7.95936e-05 Final line search alpha, max atom move = 1 7.95936e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 92.69 Neigh | 0.096668 | 0.096668 | 0.096668 | 0.0 | 0.82 Comm | 0.1993 | 0.1993 | 0.1993 | 0.0 | 1.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.01 Other | | 0.5688 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 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 : 75424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75424 -338.94799 -338.94799 7.8555337 -51.913434 36.921963 38.558072 -338.94799 0 75500 -338.94801 -338.94801 0.075705949 0.06370711 -0.14021206 0.3036228 -338.94801 0 75600 -338.94801 -338.94801 0.011369265 0.0070815435 0.013693937 0.013332314 -338.94801 0 75700 -338.94801 -338.94801 -0.018926677 -0.016847284 -0.028035523 -0.011897225 -338.94801 0 75800 -338.94801 -338.94801 1.3451502e-05 0.00020219428 0.00015468058 -0.00031652035 -338.94801 0 75900 -338.94801 -338.94801 -4.371109e-08 1.4381391e-07 1.1315109e-07 -3.8809827e-07 -338.94801 0 76000 -338.94801 -338.94801 3.9191353e-09 -8.7176747e-10 5.9411719e-09 6.6880015e-09 -338.94801 0 76070 -338.94801 -338.94801 4.5080016e-10 4.1413997e-10 3.6948142e-10 5.6877908e-10 -338.94801 0 Loop time of 23.679 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 = -338.947992697 -338.94800626 -338.94800626 Force two-norm initial, final = 0.0894916 1.75896e-12 Force max component initial, final = 0.0616442 6.75383e-13 Final line search alpha, max atom move = 1 6.75383e-13 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.916 | 21.916 | 21.916 | 0.0 | 92.55 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.64 Comm | 0.36532 | 0.36532 | 0.36532 | 0.0 | 1.54 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.01 Other | | 1.244 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76618 ave 76618 max 76618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76618 Ave neighs/atom = 660.5 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76070 -338.94182 -338.94182 8.143038 -49.025472 35.526922 37.927664 -338.94182 0 76100 -338.94183 -338.94183 -0.14830795 -0.089383774 0.3071668 -0.66270688 -338.94183 0 76200 -338.94184 -338.94184 0.0087746582 0.074007892 -0.028441009 -0.019242908 -338.94184 0 76300 -338.94184 -338.94184 0.0034948626 0.01482585 -0.0023975695 -0.0019436926 -338.94184 0 76400 -338.94184 -338.94184 -0.00021053936 -9.2351284e-05 -0.0001663786 -0.0003728882 -338.94184 0 76423 -338.94184 -338.94184 9.024834e-05 0.00083651309 0.00021297931 -0.00077874738 -338.94184 0 Loop time of 12.9684 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.941822493 -338.941835381 -338.941835381 Force two-norm initial, final = 0.0859016 1.47878e-06 Force max component initial, final = 0.0582155 9.93376e-07 Final line search alpha, max atom move = 1 9.93376e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 91.62 Neigh | 0.088689 | 0.088689 | 0.088689 | 0.0 | 0.68 Comm | 0.19864 | 0.19864 | 0.19864 | 0.0 | 1.53 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.01 Other | | 0.798 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76423 -338.93582 -338.93582 7.1065218 -48.628496 33.262897 36.685165 -338.93582 0 76500 -338.93583 -338.93583 -1.2431434 -1.8906268 -2.891715 1.0529117 -338.93583 0 76600 -338.93583 -338.93583 0.20448608 0.21310184 0.10298182 0.29737459 -338.93583 0 76676 -338.93583 -338.93583 0.022439593 -0.0010147837 -0.039515041 0.1078486 -338.93583 0 Loop time of 9.31938 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.935818483 -338.935830594 -338.935830594 Force two-norm initial, final = 0.0834497 0.000137709 Force max component initial, final = 0.0577447 0.000128065 Final line search alpha, max atom move = 1 0.000128065 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4969 | 8.4969 | 8.4969 | 0.0 | 91.17 Neigh | 0.13319 | 0.13319 | 0.13319 | 0.0 | 1.43 Comm | 0.23296 | 0.23296 | 0.23296 | 0.0 | 2.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.01 Other | | 0.4557 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76676 -338.93 -338.93 7.1098371 -46.52056 32.334055 35.516017 -338.93 0 76700 -338.93001 -338.93001 -2.643638 -2.1226391 -1.887745 -3.9205299 -338.93001 0 76800 -338.93001 -338.93001 -0.22606198 -0.41852265 0.1630559 -0.42271918 -338.93001 0 76900 -338.93001 -338.93001 0.14821202 0.15395151 0.11723285 0.17345171 -338.93001 0 76939 -338.93001 -338.93001 0.050803066 0.009727817 0.036214001 0.10646738 -338.93001 0 Loop time of 9.79049 on 1 procs for 263 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.929998285 -338.930009645 -338.930009645 Force two-norm initial, final = 0.080412 0.000136355 Force max component initial, final = 0.0552422 0.000126426 Final line search alpha, max atom move = 1 0.000126426 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9832 | 8.9832 | 8.9832 | 0.0 | 91.75 Neigh | 0.11276 | 0.11276 | 0.11276 | 0.0 | 1.15 Comm | 0.20157 | 0.20157 | 0.20157 | 0.0 | 2.06 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.4921 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76939 -338.92438 -338.92438 7.1009105 -44.064032 30.842909 34.523854 -338.92438 0 77000 -338.92439 -338.92439 -1.5080912 -1.6802361 -1.8775557 -0.96648186 -338.92439 0 77100 -338.92439 -338.92439 -0.078909041 -0.25647348 0.1593295 -0.13958314 -338.92439 0 77200 -338.92439 -338.92439 0.057769106 0.080352515 0.018622102 0.074332701 -338.92439 0 77223 -338.92439 -338.92439 0.0060129865 -0.0012740963 0.032922194 -0.013609138 -338.92439 0 Loop time of 10.4781 on 1 procs for 284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.924378268 -338.924388787 -338.924388787 Force two-norm initial, final = 0.0768822 5.45861e-05 Force max component initial, final = 0.0523256 3.90941e-05 Final line search alpha, max atom move = 1 3.90941e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7906 | 9.7906 | 9.7906 | 0.0 | 93.44 Neigh | 0.096485 | 0.096485 | 0.096485 | 0.0 | 0.92 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 1.20 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.01 Other | | 0.4645 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77223 -338.91897 -338.91897 6.7911764 -41.970657 29.253761 33.090425 -338.91897 0 77300 -338.91898 -338.91898 1.3583893 0.54379891 3.0005686 0.53080049 -338.91898 0 77400 -338.91898 -338.91898 -0.076004056 0.0018262145 -0.27200893 0.042170544 -338.91898 0 77500 -338.91898 -338.91898 -0.055919738 0.034415806 -0.10213443 -0.10004059 -338.91898 0 77600 -338.91898 -338.91898 -0.034572664 -0.020135754 -0.035891952 -0.047690286 -338.91898 0 77700 -338.91898 -338.91898 -0.0066977276 -0.0092180974 -0.018581048 0.0077059627 -338.91898 0 77800 -338.91898 -338.91898 -0.00056452874 -0.0021895002 -0.0054813801 0.0059772941 -338.91898 0 77900 -338.91898 -338.91898 -0.0031865291 -0.00023791618 -0.0025351255 -0.0067865457 -338.91898 0 78000 -338.91898 -338.91898 -4.0732281e-05 -5.095289e-05 -3.3315077e-05 -3.7928875e-05 -338.91898 0 78100 -338.91898 -338.91898 1.2783672e-08 7.9770154e-09 1.0845322e-08 1.9528679e-08 -338.91898 0 78200 -338.91898 -338.91898 -5.1717513e-09 -5.2923453e-09 1.3960961e-10 -1.0362518e-08 -338.91898 0 Loop time of 35.6909 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.918974403 -338.918984151 -338.918984151 Force two-norm initial, final = 0.0733124 1.9172e-11 Force max component initial, final = 0.0498402 1.23054e-11 Final line search alpha, max atom move = 1 1.23054e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.321 | 33.321 | 33.321 | 0.0 | 93.36 Neigh | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.30 Comm | 0.45811 | 0.45811 | 0.45811 | 0.0 | 1.28 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.01 Other | | 1.8 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78200 -338.9138 -338.9138 6.0803289 -40.347915 26.946013 31.642889 -338.9138 0 78300 -338.91381 -338.91381 0.102725 0.12743291 -0.025837716 0.20657981 -338.91381 0 78400 -338.91381 -338.91381 -0.02839332 -0.013360485 -0.052038061 -0.019781415 -338.91381 0 78500 -338.91381 -338.91381 0.0011614531 0.00042232511 -0.00041534852 0.0034773827 -338.91381 0 78600 -338.91381 -338.91381 -0.00012621 -0.00013096449 -0.00012812549 -0.00011954001 -338.91381 0 78700 -338.91381 -338.91381 1.9621699e-08 1.7149688e-08 2.7122613e-08 1.4592796e-08 -338.91381 0 78745 -338.91381 -338.91381 -1.032269e-08 -2.8929343e-08 1.7988253e-08 -2.002698e-08 -338.91381 0 Loop time of 19.9144 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.91380356 -338.913812405 -338.913812405 Force two-norm initial, final = 0.0697077 4.96245e-11 Force max component initial, final = 0.0479137 3.43555e-11 Final line search alpha, max atom move = 1 3.43555e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 94.35 Neigh | 0.096597 | 0.096597 | 0.096597 | 0.0 | 0.49 Comm | 0.23612 | 0.23612 | 0.23612 | 0.0 | 1.19 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.10 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.7711 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78745 -338.90888 -338.90888 6.1919022 -37.603768 25.98732 30.192154 -338.90888 0 78800 -338.90889 -338.90889 0.18292672 0.41409348 1.8029218 -1.6682351 -338.90889 0 78900 -338.90889 -338.90889 -0.053821103 -0.014840607 -0.020665674 -0.12595703 -338.90889 0 79000 -338.90889 -338.90889 0.057495616 -0.031191703 0.048360434 0.15531812 -338.90889 0 79100 -338.90889 -338.90889 -0.0019914123 -0.0016953376 -0.0026743408 -0.0016045585 -338.90889 0 79200 -338.90889 -338.90889 0.0011545443 0.00064718979 0.0014765266 0.0013399166 -338.90889 0 79261 -338.90889 -338.90889 -1.5040766e-07 1.6201643e-07 -3.1676645e-07 -2.9647295e-07 -338.90889 0 Loop time of 18.8884 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.90887898 -338.908887002 -338.908887002 Force two-norm initial, final = 0.0659406 5.78763e-09 Force max component initial, final = 0.0446554 1.80947e-09 Final line search alpha, max atom move = 1 1.80947e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.771 | 17.771 | 17.771 | 0.0 | 94.08 Neigh | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.71 Comm | 0.25289 | 0.25289 | 0.25289 | 0.0 | 1.34 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.01 Other | | 0.7299 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79261 -338.90421 -338.90421 6.2847693 -34.374237 24.42481 28.803735 -338.90421 0 79300 -338.90422 -338.90422 -0.45779824 0.82030593 -0.81117028 -1.3825304 -338.90422 0 79400 -338.90422 -338.90422 -0.033227545 -0.049386562 -0.035506504 -0.014789569 -338.90422 0 79500 -338.90422 -338.90422 -0.07357712 -0.061584339 -0.049105412 -0.11004161 -338.90422 0 79600 -338.90422 -338.90422 0.020682093 0.01931092 0.019038117 0.023697242 -338.90422 0 79700 -338.90422 -338.90422 2.192313e-05 -5.9334836e-05 -2.1987699e-05 0.00014709192 -338.90422 0 79794 -338.90422 -338.90422 2.1443688e-09 -1.8880711e-07 -1.7976694e-09 1.9703788e-07 -338.90422 0 Loop time of 19.4752 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.904214683 -338.904221887 -338.904221887 Force two-norm initial, final = 0.0615013 3.37801e-10 Force max component initial, final = 0.0408206 2.33987e-10 Final line search alpha, max atom move = 1 2.33987e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 92.78 Neigh | 0.052339 | 0.052339 | 0.052339 | 0.0 | 0.27 Comm | 0.38501 | 0.38501 | 0.38501 | 0.0 | 1.98 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.01 Other | | 0.968 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 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 : 79794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79794 -338.89982 -338.89982 5.5270213 -33.05587 22.700187 26.936746 -338.89982 0 79800 -338.89983 -338.89983 1.79767 2.5307367 1.4408546 1.4214186 -338.89983 0 79900 -338.89983 -338.89983 0.37231258 0.76663741 -0.085005956 0.43530627 -338.89983 0 80000 -338.89983 -338.89983 0.028129758 0.066400653 0.045389013 -0.027400393 -338.89983 0 80007 -338.89983 -338.89983 0.020868099 0.044949584 -0.02708172 0.044736432 -338.89983 0 Loop time of 7.88028 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.899824241 -338.899830597 -338.899830597 Force two-norm initial, final = 0.058169 9.57762e-05 Force max component initial, final = 0.0392553 5.33815e-05 Final line search alpha, max atom move = 1 5.33815e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2173 | 7.2173 | 7.2173 | 0.0 | 91.59 Neigh | 0.11679 | 0.11679 | 0.11679 | 0.0 | 1.48 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 1.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 Other | | 0.4026 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80007 -338.89572 -338.89572 4.7751335 -31.097075 20.876348 24.546128 -338.89572 0 80100 -338.89572 -338.89572 0.022768435 -0.252515 0.67516208 -0.35434178 -338.89572 0 80200 -338.89572 -338.89572 0.0059023294 -0.096329313 -0.053434803 0.1674711 -338.89572 0 80300 -338.89572 -338.89572 -0.18001533 -0.18091588 -0.10011076 -0.25901936 -338.89572 0 80400 -338.89572 -338.89572 0.043910427 0.057901529 0.063916926 0.0099128254 -338.89572 0 80500 -338.89572 -338.89572 0.0007906617 0.0025813758 0.0013980873 -0.001607478 -338.89572 0 80563 -338.89572 -338.89572 -0.00022709958 -0.00033293194 0.00077738369 -0.0011257505 -338.89572 0 Loop time of 20.2979 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.895719293 -338.895724777 -338.895724777 Force two-norm initial, final = 0.0539388 2.96846e-06 Force max component initial, final = 0.0369294 1.33688e-06 Final line search alpha, max atom move = 1 1.33688e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 92.81 Neigh | 0.088599 | 0.088599 | 0.088599 | 0.0 | 0.44 Comm | 0.32199 | 0.32199 | 0.32199 | 0.0 | 1.59 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.09 Other | | 1.031 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80563 -338.89191 -338.89191 4.7935457 -28.344726 19.350667 23.374696 -338.89191 0 80600 -338.89192 -338.89192 -0.30760921 -0.03854209 -0.55712882 -0.32715672 -338.89192 0 80700 -338.89192 -338.89192 -0.032487307 0.22196508 -0.29378457 -0.02564243 -338.89192 0 80800 -338.89192 -338.89192 -0.044331051 -0.068694468 -0.098589964 0.03429128 -338.89192 0 80900 -338.89192 -338.89192 8.7431873e-05 -0.0010903932 -0.0028063694 0.0041590582 -338.89192 0 81000 -338.89192 -338.89192 4.0072471e-08 -2.6087111e-06 6.1700347e-06 -3.4411062e-06 -338.89192 0 81100 -338.89192 -338.89192 -2.4874687e-08 -4.4379218e-08 9.2751424e-09 -3.9519986e-08 -338.89192 0 81111 -338.89192 -338.89192 2.302798e-09 5.5172838e-09 -3.6872724e-09 5.0783827e-09 -338.89192 0 Loop time of 20.0676 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.891911895 -338.891916683 -338.891916683 Force two-norm initial, final = 0.0500188 1.3308e-11 Force max component initial, final = 0.0336611 6.55232e-12 Final line search alpha, max atom move = 1 6.55232e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 93.43 Neigh | 0.092452 | 0.092452 | 0.092452 | 0.0 | 0.46 Comm | 0.32989 | 0.32989 | 0.32989 | 0.0 | 1.64 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.09 Other | | 0.8788 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81111 -338.88841 -338.88841 3.9960213 -26.980423 17.369119 21.599368 -338.88841 0 81200 -338.88841 -338.88841 -0.048303418 0.072785243 0.46020049 -0.67789598 -338.88841 0 81300 -338.88841 -338.88841 -0.72518388 -0.89642453 -0.74618168 -0.53294544 -338.88841 0 81400 -338.88841 -338.88841 0.077782053 0.10681173 0.091676563 0.034857867 -338.88841 0 81500 -338.88841 -338.88841 9.8764018e-06 0.00013417221 3.7090645e-05 -0.00014163365 -338.88841 0 81600 -338.88841 -338.88841 -8.0638612e-08 7.087624e-07 -5.9301026e-07 -3.5766798e-07 -338.88841 0 81700 -338.88841 -338.88841 5.3266773e-10 1.712267e-08 -6.3100631e-09 -9.2146038e-09 -338.88841 0 81733 -338.88841 -338.88841 5.4885209e-08 1.7114117e-08 5.3279115e-08 9.4262396e-08 -338.88841 0 Loop time of 22.7775 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.888410287 -338.888414366 -338.888414366 Force two-norm initial, final = 0.0465795 1.32351e-10 Force max component initial, final = 0.0320411 1.11942e-10 Final line search alpha, max atom move = 1 1.11942e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.302 | 21.302 | 21.302 | 0.0 | 93.52 Neigh | 0.052238 | 0.052238 | 0.052238 | 0.0 | 0.23 Comm | 0.30076 | 0.30076 | 0.30076 | 0.0 | 1.32 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.01 Other | | 1.121 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 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 : 81733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81733 -338.88522 -338.88522 4.0121705 -23.499768 15.966947 19.569332 -338.88522 0 81800 -338.88523 -338.88523 0.20940665 0.6911095 -0.21555844 0.1526689 -338.88523 0 81900 -338.88523 -338.88523 -0.014333507 0.010408848 0.082972762 -0.13638213 -338.88523 0 82000 -338.88523 -338.88523 0.035662283 -0.044465605 -0.054563963 0.20601642 -338.88523 0 82100 -338.88523 -338.88523 -0.08314322 0.017558646 -0.092212969 -0.17477534 -338.88523 0 82186 -338.88523 -338.88523 -0.025925958 0.026222793 -0.046414587 -0.057586081 -338.88523 0 Loop time of 16.5535 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.88522497 -338.88522834 -338.88522834 Force two-norm initial, final = 0.0415711 0.000107139 Force max component initial, final = 0.0279078 6.83874e-05 Final line search alpha, max atom move = 1 6.83874e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 93.91 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 0.17 Comm | 0.24545 | 0.24545 | 0.24545 | 0.0 | 1.48 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.7326 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82186 -338.88236 -338.88236 3.5847599 -20.998233 14.218435 17.534078 -338.88236 0 82200 -338.88236 -338.88236 0.35596063 1.2419934 -1.1389017 0.96479012 -338.88236 0 82300 -338.88236 -338.88236 -0.23876596 -0.32445 -0.28367854 -0.10816934 -338.88236 0 82400 -338.88236 -338.88236 -0.14969506 -0.016541632 -0.29829468 -0.13424888 -338.88236 0 82500 -338.88236 -338.88236 0.00024276593 -0.010632583 0.0037987577 0.0075621227 -338.88236 0 82600 -338.88236 -338.88236 1.6524742e-05 3.2631162e-06 2.8853792e-06 4.3425731e-05 -338.88236 0 82700 -338.88236 -338.88236 1.1658244e-08 -2.4810094e-09 2.8897543e-08 8.558199e-09 -338.88236 0 82800 -338.88236 -338.88236 -3.8310694e-09 -1.4904825e-08 6.1679871e-10 2.7948179e-09 -338.88236 0 82813 -338.88236 -338.88236 2.9772916e-09 -6.4453026e-10 7.3626379e-09 2.213767e-09 -338.88236 0 Loop time of 22.8686 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 = -338.88236163 -338.882364369 -338.882364369 Force two-norm initial, final = 0.0371635 1.04693e-11 Force max component initial, final = 0.0249371 8.74368e-12 Final line search alpha, max atom move = 1 8.74368e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.326 | 21.326 | 21.326 | 0.0 | 93.25 Neigh | 0.06886 | 0.06886 | 0.06886 | 0.0 | 0.30 Comm | 0.4767 | 0.4767 | 0.4767 | 0.0 | 2.08 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.10 Other | | 0.9748 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82813 -338.87983 -338.87983 3.1998735 -18.52442 12.55549 15.56855 -338.87983 0 82900 -338.87983 -338.87983 -0.15005086 -0.15993712 -0.18874682 -0.10146865 -338.87983 0 83000 -338.87983 -338.87983 -0.00045284358 0.0013671645 0.013576707 -0.016302403 -338.87983 0 83100 -338.87983 -338.87983 0.0032465958 -0.012356331 0.0079312123 0.014164907 -338.87983 0 83200 -338.87983 -338.87983 4.0049793e-05 3.0582311e-05 -8.7852533e-05 0.0001774196 -338.87983 0 83300 -338.87983 -338.87983 -2.0548402e-08 -2.9463538e-08 -9.5715375e-08 6.3533705e-08 -338.87983 0 83346 -338.87983 -338.87983 -5.2284478e-09 2.3276345e-09 6.4031657e-09 -2.4416144e-08 -338.87983 0 Loop time of 19.3917 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.879827494 -338.879829657 -338.879829657 Force two-norm initial, final = 0.0328658 5.01316e-11 Force max component initial, final = 0.0219994 2.89962e-11 Final line search alpha, max atom move = 1 2.89962e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 94.71 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 0.14 Comm | 0.24943 | 0.24943 | 0.24943 | 0.0 | 1.29 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.746 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83346 -338.87763 -338.87763 2.780885 -16.002822 10.839877 13.505599 -338.87763 0 83400 -338.87763 -338.87763 -0.29406717 -0.41819799 -0.24591532 -0.21808821 -338.87763 0 83500 -338.87763 -338.87763 0.027803059 0.028310485 0.040985568 0.014113124 -338.87763 0 83600 -338.87763 -338.87763 0.0017950701 -0.0017996097 -0.0015325998 0.0087174199 -338.87763 0 83700 -338.87763 -338.87763 -8.9849098e-06 -3.2792842e-05 -1.969958e-06 7.8080706e-06 -338.87763 0 83800 -338.87763 -338.87763 2.4217979e-06 2.4431678e-06 2.6628721e-06 2.1593538e-06 -338.87763 0 83859 -338.87763 -338.87763 -1.7351394e-08 1.3955425e-07 -1.5148499e-07 -4.0123432e-08 -338.87763 0 Loop time of 18.677 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.877628873 -338.877630524 -338.877630524 Force two-norm initial, final = 0.0284371 2.50019e-10 Force max component initial, final = 0.0190049 1.79902e-10 Final line search alpha, max atom move = 1 1.79902e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 93.23 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 0.13 Comm | 0.26817 | 0.26817 | 0.26817 | 0.0 | 1.44 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.9711 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 83859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83859 -338.87577 -338.87577 2.7663408 -12.880448 9.5740707 11.6054 -338.87577 0 83900 -338.87577 -338.87577 -0.24650426 -0.83410286 -0.16888461 0.26347469 -338.87577 0 84000 -338.87577 -338.87577 -0.055528348 0.0042077894 -0.010018767 -0.16077407 -338.87577 0 84100 -338.87577 -338.87577 -0.079697314 0.010032182 -0.07395969 -0.17516443 -338.87577 0 84200 -338.87577 -338.87577 0.00093472757 0.0026549769 0.00034678014 -0.00019757439 -338.87577 0 84300 -338.87577 -338.87577 3.2437798e-08 7.7160462e-06 5.1683055e-06 -1.2787038e-05 -338.87577 0 84390 -338.87577 -338.87577 1.8034889e-08 8.4713604e-08 1.8867247e-08 -4.9476185e-08 -338.87577 0 Loop time of 19.3192 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.875772335 -338.875773563 -338.875773563 Force two-norm initial, final = 0.0239037 1.20465e-10 Force max component initial, final = 0.0152968 1.00607e-10 Final line search alpha, max atom move = 1 1.00607e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.102 | 18.102 | 18.102 | 0.0 | 93.70 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 0.10 Comm | 0.38824 | 0.38824 | 0.38824 | 0.0 | 2.01 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.8073 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84390 -338.87426 -338.87426 1.9179662 -10.913028 7.3872335 9.2796931 -338.87426 0 84400 -338.87426 -338.87426 -0.078398899 0.19922601 -0.3730653 -0.061357411 -338.87426 0 84500 -338.87426 -338.87426 -0.027968579 0.075759195 -0.015482567 -0.14418237 -338.87426 0 84600 -338.87426 -338.87426 0.0038599297 0.0034339142 0.0054933535 0.0026525214 -338.87426 0 84700 -338.87426 -338.87426 0.00053913675 0.0004894721 0.00056103028 0.00056690785 -338.87426 0 84782 -338.87426 -338.87426 -3.8365828e-06 -3.7606451e-06 -4.0188835e-06 -3.7302199e-06 -338.87426 0 Loop time of 14.3266 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874261602 -338.874262436 -338.874262436 Force two-norm initial, final = 0.0194644 8.11241e-09 Force max component initial, final = 0.0129603 4.77282e-09 Final line search alpha, max atom move = 1 4.77282e-09 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.416 | 13.416 | 13.416 | 0.0 | 93.64 Neigh | 0.024232 | 0.024232 | 0.024232 | 0.0 | 0.17 Comm | 0.23511 | 0.23511 | 0.23511 | 0.0 | 1.64 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.01 Other | | 0.6503 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84782 -338.8731 -338.8731 0.85434085 -9.6283096 5.3616155 6.8297166 -338.8731 0 84800 -338.8731 -338.8731 1.5647218 1.9283119 2.4022223 0.3636311 -338.8731 0 84900 -338.8731 -338.8731 0.084651845 0.21343586 0.16822088 -0.12770121 -338.8731 0 85000 -338.8731 -338.8731 -0.024859796 -0.060092872 -0.047780335 0.03329382 -338.8731 0 85100 -338.8731 -338.8731 -0.004312076 -0.010622647 -0.0085122105 0.0061986297 -338.8731 0 85200 -338.8731 -338.8731 -6.6672225e-05 -0.00071348705 -0.00086908383 0.0013825542 -338.8731 0 85300 -338.8731 -338.8731 -5.4959945e-08 -3.4974507e-08 -5.9709349e-08 -7.0195978e-08 -338.8731 0 85301 -338.8731 -338.8731 4.676747e-09 4.2893269e-09 5.568096e-09 4.1728182e-09 -338.8731 0 Loop time of 18.9216 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87310107 -338.873101588 -338.873101588 Force two-norm initial, final = 0.0156511 3.48745e-11 Force max component initial, final = 0.0114346 6.86563e-12 Final line search alpha, max atom move = 1 6.86563e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36617 | 0.36617 | 0.36617 | 0.0 | 1.94 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.11 Other | | 0.6491 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 85301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85301 -338.87229 -338.87229 0.61358454 -6.5176409 3.8486468 4.5097478 -338.87229 0 85400 -338.8723 -338.8723 -0.062160734 -0.0036659777 0.1011683 -0.28398452 -338.8723 0 85500 -338.8723 -338.8723 -0.00088412709 0.14753834 0.060833761 -0.21102448 -338.8723 0 85600 -338.8723 -338.8723 -0.030239089 -0.039267526 0.065354057 -0.1168038 -338.8723 0 85700 -338.8723 -338.8723 -0.0076446403 -0.0029954309 -0.0075289559 -0.012409534 -338.8723 0 85800 -338.8723 -338.8723 0.0015883008 0.0027478855 0.0030092996 -0.00099228276 -338.8723 0 85900 -338.8723 -338.8723 -4.4745483e-05 -0.00013519378 -9.046552e-05 9.1422849e-05 -338.8723 0 86000 -338.8723 -338.8723 -2.9932549e-06 9.3692157e-07 -3.4283047e-06 -6.4883817e-06 -338.8723 0 86100 -338.8723 -338.8723 2.3884258e-09 1.595387e-08 -2.200741e-08 1.3218817e-08 -338.8723 0 86103 -338.8723 -338.8723 -1.6342609e-09 -1.0517092e-09 1.2946212e-09 -5.1456946e-09 -338.8723 0 Loop time of 29.152 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872294827 -338.872295143 -338.872295143 Force two-norm initial, final = 0.0106903 8.49835e-12 Force max component initial, final = 0.0077404 6.11106e-12 Final line search alpha, max atom move = 1 6.11106e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.203 | 27.203 | 27.203 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4087 | 0.4087 | 0.4087 | 0.0 | 1.40 Output | 0.020871 | 0.020871 | 0.020871 | 0.0 | 0.07 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.01 Other | | 1.517 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86103 -338.87185 -338.87185 -0.25417262 -4.2297702 1.5942099 1.8730425 -338.87185 0 86200 -338.87185 -338.87185 -0.09585503 -0.047949809 -0.054494909 -0.18512037 -338.87185 0 86300 -338.87185 -338.87185 -0.15076205 -0.11750549 -0.0254087 -0.30937196 -338.87185 0 86320 -338.87185 -338.87185 0.0053737702 0.022754791 0.011201893 -0.017835374 -338.87185 0 Loop time of 7.89666 on 1 procs for 217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87184523 -338.871845373 -338.871845373 Force two-norm initial, final = 0.00603139 4.71433e-05 Force max component initial, final = 0.00502331 2.70239e-05 Final line search alpha, max atom move = 1 2.70239e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3296 | 7.3296 | 7.3296 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16649 | 0.16649 | 0.16649 | 0.0 | 2.11 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.01 Other | | 0.3999 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86320 -338.87175 -338.87175 0.96366256 -0.28987282 1.0458045 2.135056 -338.87175 0 86400 -338.87175 -338.87175 -0.18680262 -0.072055943 -0.3960529 -0.092299026 -338.87175 0 86500 -338.87175 -338.87175 -0.017015793 -0.037160859 -0.03633452 0.022448001 -338.87175 0 86600 -338.87175 -338.87175 0.017088132 0.032296762 0.025849805 -0.0068821697 -338.87175 0 86700 -338.87175 -338.87175 -0.001454507 0.0024319937 0.0014532808 -0.0082487955 -338.87175 0 86800 -338.87175 -338.87175 -0.0018228963 -0.009911128 -0.0007612641 0.0052037032 -338.87175 0 86900 -338.87175 -338.87175 -0.0039869031 -0.0023895496 0.0059195361 -0.015490696 -338.87175 0 87000 -338.87175 -338.87175 0.00053392791 0.00060896297 0.00045305945 0.00053976131 -338.87175 0 87100 -338.87175 -338.87175 2.8724592e-06 -2.9001113e-06 9.8211589e-06 1.6963299e-06 -338.87175 0 87200 -338.87175 -338.87175 -4.3602367e-09 -5.6841791e-09 -2.2413122e-10 -7.1723999e-09 -338.87175 0 87224 -338.87175 -338.87175 4.2255916e-09 2.7852265e-10 1.1584975e-08 8.1327664e-10 -338.87175 0 Loop time of 32.7065 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871752173 -338.871752273 -338.871752273 Force two-norm initial, final = 0.00314815 1.66569e-11 Force max component initial, final = 0.00253561 1.37584e-11 Final line search alpha, max atom move = 1 1.37584e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.62 | 30.62 | 30.62 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5382 | 0.5382 | 0.5382 | 0.0 | 1.65 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.06 Other | | 1.529 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87224 -338.87202 -338.87202 0.91643047 3.1177781 -0.41489108 0.046404368 -338.87202 0 87248 -338.87202 -338.87202 0.050052364 0.033116861 0.059540955 0.057499277 -338.87202 0 Loop time of 0.885739 on 1 procs for 24 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.872018052 -338.872018144 -338.872018144 Force two-norm initial, final = 0.00398304 0.000149035 Force max component initial, final = 0.00370271 7.07116e-05 Final line search alpha, max atom move = 1 7.07116e-05 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81509 | 0.81509 | 0.81509 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Other | | 0.04757 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87248 -338.87264 -338.87264 -0.72505102 4.559443 -2.9725394 -3.7620567 -338.87264 0 87300 -338.87264 -338.87264 -0.10951362 0.042484008 0.052247304 -0.42327218 -338.87264 0 87400 -338.87264 -338.87264 -0.0047906675 -0.012903282 -0.012638544 0.011169824 -338.87264 0 87500 -338.87264 -338.87264 -0.003193742 0.0099899201 -0.00034376058 -0.019227385 -338.87264 0 87600 -338.87264 -338.87264 0.00022642584 0.00078354957 0.00055601315 -0.00066028521 -338.87264 0 87700 -338.87264 -338.87264 1.5662429e-06 -1.9219308e-06 4.9680883e-06 1.6525712e-06 -338.87264 0 87800 -338.87264 -338.87264 -2.9306344e-08 4.7822072e-08 -1.8463497e-07 4.8893862e-08 -338.87264 0 87900 -338.87264 -338.87264 -4.6889666e-09 7.4625792e-11 -1.2788968e-08 -1.3525579e-09 -338.87264 0 87936 -338.87264 -338.87264 1.0530133e-09 -6.6486903e-10 1.7699299e-09 2.0539791e-09 -338.87264 0 Loop time of 25.002 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87263891 -338.872639173 -338.872639173 Force two-norm initial, final = 0.00809368 3.59181e-12 Force max component initial, final = 0.00541485 2.43933e-12 Final line search alpha, max atom move = 1 2.43933e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.363 | 23.363 | 23.363 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56429 | 0.56429 | 0.56429 | 0.0 | 2.26 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 1.072 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 87936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87936 -338.87361 -338.87361 -0.59864387 8.3694755 -4.4704181 -5.6949891 -338.87361 0 88000 -338.87361 -338.87361 0.26492527 0.63136783 0.13194947 0.031458498 -338.87361 0 88100 -338.87361 -338.87361 0.030910542 0.053704261 -0.0027204178 0.041747784 -338.87361 0 88200 -338.87361 -338.87361 0.08434112 0.087992713 0.15788262 0.0071480294 -338.87361 0 88300 -338.87361 -338.87361 -0.056110528 -0.078827052 -0.055080469 -0.034424062 -338.87361 0 88317 -338.87361 -338.87361 0.0037963912 2.2552272e-05 0.043467168 -0.032100546 -338.87361 0 Loop time of 13.8663 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.873614491 -338.873614889 -338.873614889 Force two-norm initial, final = 0.0133728 6.75631e-05 Force max component initial, final = 0.00993968 5.16222e-05 Final line search alpha, max atom move = 1 5.16222e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23743 | 0.23743 | 0.23743 | 0.0 | 1.71 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.01 Other | | 0.777 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76562 ave 76562 max 76562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76562 Ave neighs/atom = 660.017 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 : 88317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88317 -338.87494 -338.87494 -1.6596448 9.6561462 -6.4514064 -8.1836743 -338.87494 0 88400 -338.87494 -338.87494 -0.26936177 -0.41680595 -0.13861663 -0.25266274 -338.87494 0 88500 -338.87494 -338.87494 -0.081605556 -0.096251691 0.047228404 -0.19579338 -338.87494 0 88600 -338.87494 -338.87494 -0.066306398 -0.043663267 -0.088184608 -0.06707132 -338.87494 0 88700 -338.87494 -338.87494 -3.8088961e-05 -0.0049748699 0.00020616354 0.0046544395 -338.87494 0 88800 -338.87494 -338.87494 -1.1730156e-07 6.4766368e-07 1.8975171e-07 -1.1893201e-06 -338.87494 0 88812 -338.87494 -338.87494 -2.001368e-09 1.319681e-07 -1.6833485e-07 3.036265e-08 -338.87494 0 Loop time of 17.9674 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.874941683 -338.874942356 -338.874942356 Force two-norm initial, final = 0.0171699 2.92488e-10 Force max component initial, final = 0.0114677 1.99917e-10 Final line search alpha, max atom move = 1 1.99917e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.858 | 16.858 | 16.858 | 0.0 | 93.83 Neigh | 0.02419 | 0.02419 | 0.02419 | 0.0 | 0.13 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 1.48 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.01 Other | | 0.8175 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88812 -338.87662 -338.87662 -2.5134851 11.625789 -8.6803403 -10.485904 -338.87662 0 88900 -338.87662 -338.87662 0.1648056 -0.041916083 -0.15557954 0.69191243 -338.87662 0 89000 -338.87662 -338.87662 -0.013641073 -0.074852257 0.055365463 -0.021436425 -338.87662 0 89100 -338.87662 -338.87662 0.014005198 0.0075920473 0.02400988 0.010413666 -338.87662 0 89200 -338.87662 -338.87662 0.014732444 0.015773912 0.016669325 0.011754095 -338.87662 0 89300 -338.87662 -338.87662 8.415395e-06 7.7481383e-06 8.252488e-06 9.2455588e-06 -338.87662 0 89379 -338.87662 -338.87662 -7.4635075e-09 3.1695021e-08 1.0838956e-08 -6.49245e-08 -338.87662 0 Loop time of 20.6901 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.876616568 -338.876617596 -338.876617596 Force two-norm initial, final = 0.0216148 1.40682e-10 Force max component initial, final = 0.0138069 7.7105e-11 Final line search alpha, max atom move = 1 7.7105e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.347 | 19.347 | 19.347 | 0.0 | 93.51 Neigh | 0.0037692 | 0.0037692 | 0.0037692 | 0.0 | 0.02 Comm | 0.46578 | 0.46578 | 0.46578 | 0.0 | 2.25 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.017731 | 0.017731 | 0.017731 | 0.0 | 0.09 Other | | 0.8556 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 89379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89379 -338.87864 -338.87864 -2.1182361 15.381676 -9.7808875 -11.955497 -338.87864 0 89400 -338.87864 -338.87864 0.38206273 0.42659828 0.72808216 -0.0084922485 -338.87864 0 89500 -338.87864 -338.87864 0.28477544 0.22083604 0.37812092 0.25536938 -338.87864 0 89600 -338.87864 -338.87864 -0.19198888 -0.22242705 -0.26555434 -0.087985244 -338.87864 0 89700 -338.87864 -338.87864 -0.0050837501 -0.016878918 -0.0016825789 0.0033102472 -338.87864 0 89727 -338.87864 -338.87864 -0.0061565369 -0.0058154295 -0.0045204711 -0.00813371 -338.87864 0 Loop time of 12.7526 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.878636936 -338.878638355 -338.878638355 Force two-norm initial, final = 0.0262861 1.43437e-05 Force max component initial, final = 0.0182673 9.65965e-06 Final line search alpha, max atom move = 1 9.65965e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 93.64 Neigh | 0.024181 | 0.024181 | 0.024181 | 0.0 | 0.19 Comm | 0.15247 | 0.15247 | 0.15247 | 0.0 | 1.20 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.6339 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 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 : 89727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89727 -338.881 -338.881 -2.9657221 17.263813 -11.670565 -14.490414 -338.881 0 89800 -338.881 -338.881 0.56156779 1.0657868 1.3313133 -0.71239675 -338.881 0 89900 -338.881 -338.881 0.17532507 0.057462672 0.16192743 0.30658511 -338.881 0 89966 -338.881 -338.881 0.021234222 -0.016707044 0.023802158 0.056607552 -338.881 0 Loop time of 8.76098 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.880996805 -338.880998701 -338.880998701 Force two-norm initial, final = 0.0306042 8.25976e-05 Force max component initial, final = 0.0205025 6.72273e-05 Final line search alpha, max atom move = 1 6.72273e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0334 | 8.0334 | 8.0334 | 0.0 | 91.70 Neigh | 0.068858 | 0.068858 | 0.068858 | 0.0 | 0.79 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 1.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.5294 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89966 -338.88369 -338.88369 -3.7689469 19.02815 -13.423858 -16.911133 -338.88369 0 90000 -338.88369 -338.88369 0.04597794 -0.21704807 0.11194246 0.24303942 -338.88369 0 90100 -338.88369 -338.88369 -0.0027221354 0.12898124 0.049122839 -0.18627049 -338.88369 0 90200 -338.88369 -338.88369 0.012904975 0.024161747 0.041778727 -0.027225548 -338.88369 0 90300 -338.88369 -338.88369 0.014193213 0.0302767 0.024027749 -0.01172481 -338.88369 0 90400 -338.88369 -338.88369 -0.00018885022 -0.00020652876 -0.00020648909 -0.0001535328 -338.88369 0 90500 -338.88369 -338.88369 1.8659709e-07 1.8367993e-06 2.917235e-06 -4.194243e-06 -338.88369 0 90600 -338.88369 -338.88369 2.1911266e-09 -4.4180782e-09 9.6167443e-10 1.0029783e-08 -338.88369 0 90656 -338.88369 -338.88369 5.1400655e-09 7.2338888e-09 -8.0845442e-10 8.9947621e-09 -338.88369 0 Loop time of 25.19 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.883689478 -338.883691944 -338.883691944 Force two-norm initial, final = 0.0347048 1.68917e-11 Force max component initial, final = 0.0225977 1.06822e-11 Final line search alpha, max atom move = 1 1.06822e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.614 | 23.614 | 23.614 | 0.0 | 93.75 Neigh | 0.031742 | 0.031742 | 0.031742 | 0.0 | 0.13 Comm | 0.36578 | 0.36578 | 0.36578 | 0.0 | 1.45 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.09 Other | | 1.155 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90656 -338.88671 -338.88671 -3.9919179 22.017312 -15.075552 -18.917514 -338.88671 0 90700 -338.88671 -338.88671 -0.20246769 -0.68068694 0.17688491 -0.10360103 -338.88671 0 90800 -338.88671 -338.88671 -0.0063414334 0.025655282 -0.11250368 0.067824103 -338.88671 0 90900 -338.88671 -338.88671 -0.032114557 -0.055313067 -0.0093385682 -0.031692034 -338.88671 0 91000 -338.88671 -338.88671 -0.018842735 -0.037558224 -0.010644695 -0.0083252858 -338.88671 0 91100 -338.88671 -338.88671 -0.00019651033 -0.00015124544 -0.0002409374 -0.00019734814 -338.88671 0 91200 -338.88671 -338.88671 -2.9009871e-08 1.7285512e-07 -2.3349175e-08 -2.3653556e-07 -338.88671 0 91297 -338.88671 -338.88671 6.190826e-10 3.675822e-09 2.5627235e-09 -4.3812977e-09 -338.88671 0 Loop time of 23.462 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.886709175 -338.88671225 -338.88671225 Force two-norm initial, final = 0.0394208 1.0091e-11 Force max component initial, final = 0.0261475 5.2032e-12 Final line search alpha, max atom move = 1 5.2032e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 92.84 Neigh | 0.05219 | 0.05219 | 0.05219 | 0.0 | 0.22 Comm | 0.47969 | 0.47969 | 0.47969 | 0.0 | 2.04 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 1.147 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76594 ave 76594 max 76594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76594 Ave neighs/atom = 660.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91297 -338.89005 -338.89005 -3.5646363 25.960709 -16.47632 -20.178298 -338.89005 0 91300 -338.89005 -338.89005 2.7191508 1.5432989 11.787745 -5.1735917 -338.89005 0 91400 -338.89005 -338.89005 -0.27026187 0.64567119 -1.1597013 -0.2967555 -338.89005 0 91500 -338.89005 -338.89005 0.15509329 0.25563501 0.14726623 0.062378622 -338.89005 0 91600 -338.89005 -338.89005 -0.059115647 -0.011774214 -0.085115729 -0.080456998 -338.89005 0 91700 -338.89005 -338.89005 -0.00034447093 -0.00015734018 -0.00048639081 -0.00038968181 -338.89005 0 91794 -338.89005 -338.89005 -1.8063653e-08 -8.6159049e-09 -2.3873493e-09 -4.3187706e-08 -338.89005 0 Loop time of 18.1319 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.89004944 -338.890053125 -338.890053125 Force two-norm initial, final = 0.0442901 5.51367e-11 Force max component initial, final = 0.0308304 5.12893e-11 Final line search alpha, max atom move = 1 5.12893e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.05 | 17.05 | 17.05 | 0.0 | 94.03 Neigh | 0.088795 | 0.088795 | 0.088795 | 0.0 | 0.49 Comm | 0.34455 | 0.34455 | 0.34455 | 0.0 | 1.90 Output | 0.016553 | 0.016553 | 0.016553 | 0.0 | 0.09 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.6306 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91794 -338.8937 -338.8937 -3.7467153 28.112213 -17.869253 -21.483106 -338.8937 0 91800 -338.8937 -338.8937 -0.40878573 0.95051907 0.038035692 -2.214912 -338.8937 0 91900 -338.89371 -338.89371 0.16462765 0.16882657 0.18048258 0.1445738 -338.89371 0 92000 -338.89371 -338.89371 0.024676174 0.026384054 0.10838976 -0.060745295 -338.89371 0 92100 -338.89371 -338.89371 0.0058025519 0.041402144 0.013147132 -0.03714162 -338.89371 0 92200 -338.89371 -338.89371 -0.0038242824 -0.0095400654 -0.0046835911 0.0027508091 -338.89371 0 92300 -338.89371 -338.89371 0.00085328612 0.0030297618 0.0014540739 -0.0019239774 -338.89371 0 92400 -338.89371 -338.89371 -1.4178669e-05 -6.4414284e-05 2.3466426e-06 1.9531634e-05 -338.89371 0 92476 -338.89371 -338.89371 9.6779699e-07 6.8830467e-07 2.4369582e-06 -2.2187189e-07 -338.89371 0 Loop time of 24.8095 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.893700862 -338.893705188 -338.893705188 Force two-norm initial, final = 0.0477491 5.77961e-09 Force max component initial, final = 0.0333853 2.8941e-09 Final line search alpha, max atom move = 1 2.8941e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.149 | 23.149 | 23.149 | 0.0 | 93.31 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.41 Comm | 0.49154 | 0.49154 | 0.49154 | 0.0 | 1.98 Output | 0.01677 | 0.01677 | 0.01677 | 0.0 | 0.07 Modify | 0.042292 | 0.042292 | 0.042292 | 0.0 | 0.17 Other | | 1.009 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76602 ave 76602 max 76602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76602 Ave neighs/atom = 660.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92476 -338.89765 -338.89765 -5.3718089 28.894725 -20.597314 -24.412838 -338.89765 0 92500 -338.89766 -338.89766 -0.89392127 -3.9702338 0.37369125 0.91477875 -338.89766 0 92600 -338.89766 -338.89766 0.26419992 0.40944535 0.1471278 0.23602661 -338.89766 0 92700 -338.89766 -338.89766 -0.0016881938 0.1322384 -0.016744132 -0.12055885 -338.89766 0 92800 -338.89766 -338.89766 -0.027731886 -0.021419854 -0.077313157 0.015537354 -338.89766 0 92859 -338.89766 -338.89766 0.007277309 0.014841161 0.013541347 -0.0065505816 -338.89766 0 Loop time of 14.0239 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.8976542 -338.897659383 -338.897659383 Force two-norm initial, final = 0.0518832 3.27656e-05 Force max component initial, final = 0.0343145 1.76243e-05 Final line search alpha, max atom move = 1 1.76243e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 94.36 Neigh | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.83 Comm | 0.16505 | 0.16505 | 0.16505 | 0.0 | 1.18 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.01 Other | | 0.5085 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76610 ave 76610 max 76610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76610 Ave neighs/atom = 660.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92859 -338.9019 -338.9019 -5.3100762 31.846797 -21.788897 -25.988128 -338.9019 0 92900 -338.9019 -338.9019 -0.67079553 0.57196414 1.288934 -3.8732848 -338.9019 0 93000 -338.9019 -338.9019 0.14101529 0.25006768 0.16443673 0.0085414571 -338.9019 0 93100 -338.9019 -338.9019 -0.069099278 -0.03520567 -0.10371935 -0.068372811 -338.9019 0 93200 -338.9019 -338.9019 0.06332141 0.027732053 0.09178604 0.070446137 -338.9019 0 93245 -338.9019 -338.9019 0.014797551 0.020480665 0.032222621 -0.0083106339 -338.9019 0 Loop time of 14.0967 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.901898247 -338.901904184 -338.901904184 Force two-norm initial, final = 0.0560247 4.66597e-05 Force max component initial, final = 0.03782 3.82667e-05 Final line search alpha, max atom move = 1 3.82667e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 92.82 Neigh | 0.076204 | 0.076204 | 0.076204 | 0.0 | 0.54 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 1.40 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.01 Other | | 0.7365 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93245 -338.90642 -338.90642 -5.235436 33.50489 -22.904617 -26.306581 -338.90642 0 93300 -338.90643 -338.90643 -0.27086747 -1.0697757 -0.042760892 0.29993419 -338.90643 0 93400 -338.90643 -338.90643 -0.083148447 -0.22648582 0.12343676 -0.14639628 -338.90643 0 93500 -338.90643 -338.90643 -0.02231456 0.040908702 -0.12731331 0.019460929 -338.90643 0 93600 -338.90643 -338.90643 -0.0057319985 0.00096556565 -0.011124673 -0.0070368885 -338.90643 0 93680 -338.90643 -338.90643 -0.026623528 -0.013718326 -0.017860284 -0.048291975 -338.90643 0 Loop time of 15.9007 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.906422126 -338.906428791 -338.906428791 Force two-norm initial, final = 0.0582866 6.36691e-05 Force max component initial, final = 0.0397887 5.73497e-05 Final line search alpha, max atom move = 1 5.73497e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.75 | 14.75 | 14.75 | 0.0 | 92.76 Neigh | 0.076097 | 0.076097 | 0.076097 | 0.0 | 0.48 Comm | 0.26067 | 0.26067 | 0.26067 | 0.0 | 1.64 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.8131 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93680 -338.91121 -338.91121 -4.7808288 36.875106 -24.226934 -26.990658 -338.91121 0 93700 -338.91122 -338.91122 0.56775877 0.38171633 3.1850609 -1.863501 -338.91122 0 93800 -338.91122 -338.91122 0.034903567 0.007934905 0.044028639 0.052747156 -338.91122 0 93832 -338.91122 -338.91122 -0.039148169 -0.0030386824 -0.013690585 -0.10071524 -338.91122 0 Loop time of 5.57935 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.911214292 -338.91122159 -338.91122159 Force two-norm initial, final = 0.0623036 0.00013364 Force max component initial, final = 0.0437907 0.000119605 Final line search alpha, max atom move = 1 0.000119605 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.246 | 5.246 | 5.246 | 0.0 | 94.03 Neigh | 0.048299 | 0.048299 | 0.048299 | 0.0 | 0.87 Comm | 0.033389 | 0.033389 | 0.033389 | 0.0 | 0.60 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.37 Other | | 0.2308 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93832 -338.91626 -338.91626 -6.3539102 39.116303 -27.225268 -30.952765 -338.91626 0 93900 -338.91627 -338.91627 0.62827548 1.7450848 0.12848924 0.011252447 -338.91627 0 94000 -338.91627 -338.91627 -0.13030317 -0.15293456 -0.01776511 -0.22020985 -338.91627 0 94100 -338.91627 -338.91627 -0.13180607 -0.21814906 -0.08442893 -0.092840206 -338.91627 0 94181 -338.91627 -338.91627 -0.037623676 -0.017655312 -0.061925221 -0.033290494 -338.91627 0 Loop time of 12.8022 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.916260113 -338.916268562 -338.916268562 Force two-norm initial, final = 0.0683783 9.07614e-05 Force max component initial, final = 0.0464519 7.35393e-05 Final line search alpha, max atom move = 1 7.35393e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 92.42 Neigh | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.91 Comm | 0.39367 | 0.39367 | 0.39367 | 0.0 | 3.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.01 Other | | 0.4585 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94181 -338.92155 -338.92155 -6.2379516 41.304444 -27.728151 -32.290148 -338.92155 0 94200 -338.92156 -338.92156 3.8370891 2.1921337 2.8035255 6.5156082 -338.92156 0 94300 -338.92156 -338.92156 1.6441222 1.4691001 1.0670632 2.3962034 -338.92156 0 94400 -338.92156 -338.92156 0.028897336 0.044827225 0.033047321 0.0088174615 -338.92156 0 94474 -338.92156 -338.92156 0.016961215 0.033745077 0.031545494 -0.014406928 -338.92156 0 Loop time of 10.7837 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.921547713 -338.921556981 -338.921556981 Force two-norm initial, final = 0.0713659 6.44714e-05 Force max component initial, final = 0.0490499 4.00712e-05 Final line search alpha, max atom move = 1 4.00712e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 92.83 Neigh | 0.10903 | 0.10903 | 0.10903 | 0.0 | 1.01 Comm | 0.22067 | 0.22067 | 0.22067 | 0.0 | 2.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.4427 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76626 ave 76626 max 76626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76626 Ave neighs/atom = 660.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94474 -338.92706 -338.92706 -5.6373878 44.252342 -29.832692 -31.331813 -338.92706 0 94500 -338.92707 -338.92707 3.7456377 3.7468264 -0.58398671 8.0740734 -338.92707 0 94600 -338.92707 -338.92707 0.081170614 -0.012257431 0.07644559 0.17932368 -338.92707 0 94700 -338.92707 -338.92707 -0.012975899 -0.027491174 -0.01207513 0.00063860672 -338.92707 0 94800 -338.92707 -338.92707 0.0023331992 -7.2380262e-05 0.0023408652 0.0047311127 -338.92707 0 94900 -338.92707 -338.92707 -0.0011240053 -0.0007434247 -0.0014677981 -0.0011607932 -338.92707 0 95000 -338.92707 -338.92707 0.00014906148 -0.00020960327 0.0001948008 0.00046198692 -338.92707 0 95100 -338.92707 -338.92707 4.9483733e-07 4.7012022e-06 -1.7452837e-06 -1.4714065e-06 -338.92707 0 95200 -338.92707 -338.92707 1.8575722e-08 -7.1808906e-08 5.133889e-08 7.6197183e-08 -338.92707 0 95233 -338.92707 -338.92707 -1.9546711e-08 -1.5068526e-08 -1.9714735e-08 -2.3856874e-08 -338.92707 0 Loop time of 27.6968 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.927062686 -338.927072472 -338.927072472 Force two-norm initial, final = 0.0744615 7.07307e-11 Force max component initial, final = 0.0525502 2.83306e-11 Final line search alpha, max atom move = 1 2.83306e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 93.01 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.41 Comm | 0.30375 | 0.30375 | 0.30375 | 0.0 | 1.10 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.08 Modify | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.07 Other | | 1.48 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76634 ave 76634 max 76634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76634 Ave neighs/atom = 660.638 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 : 95233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95233 -338.93279 -338.93279 -7.1562772 44.958793 -31.485202 -34.942423 -338.93279 0 95300 -338.9328 -338.9328 -0.73657589 -0.83415574 -2.8455762 1.4700043 -338.9328 0 95400 -338.9328 -338.9328 0.013180611 0.064554801 -0.087080828 0.06206786 -338.9328 0 95500 -338.9328 -338.9328 0.027734375 0.048131724 -0.009701936 0.044773338 -338.9328 0 95600 -338.9328 -338.9328 0.0097954553 0.0051181728 0.014783198 0.0094849954 -338.9328 0 95700 -338.9328 -338.9328 0.001431404 -0.0045163167 0.00036089306 0.0084496356 -338.9328 0 95800 -338.9328 -338.9328 0.0002058139 -0.00027509497 0.00012423377 0.0007683029 -338.9328 0 95808 -338.9328 -338.9328 -0.00059560148 -0.0011240448 0.00031988668 -0.00098264637 -338.9328 0 Loop time of 21.0004 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.93278591 -338.932796833 -338.932796833 Force two-norm initial, final = 0.0782641 1.8216e-06 Force max component initial, final = 0.0533886 1.33474e-06 Final line search alpha, max atom move = 1 1.33474e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.516 | 19.516 | 19.516 | 0.0 | 92.93 Neigh | 0.072229 | 0.072229 | 0.072229 | 0.0 | 0.34 Comm | 0.41455 | 0.41455 | 0.41455 | 0.0 | 1.97 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.9961 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95808 -338.9387 -338.9387 -7.3923792 47.150527 -32.836475 -36.49119 -338.9387 0 95900 -338.93871 -338.93871 0.99634961 2.0916153 -0.71451106 1.6119446 -338.93871 0 96000 -338.93871 -338.93871 -0.013958889 -0.032070019 0.0086577171 -0.018464366 -338.93871 0 96100 -338.93871 -338.93871 -0.011318124 -0.015955988 -0.012223213 -0.0057751716 -338.93871 0 96112 -338.93871 -338.93871 0.014580355 0.022361642 -0.013416128 0.03479555 -338.93871 0 Loop time of 11.1667 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.938701882 -338.938713675 -338.938713675 Force two-norm initial, final = 0.0818483 5.23917e-05 Force max component initial, final = 0.0559908 4.13199e-05 Final line search alpha, max atom move = 1 4.13199e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 93.73 Neigh | 0.04809 | 0.04809 | 0.04809 | 0.0 | 0.43 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 1.36 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.01 Other | | 0.4988 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96112 -338.94479 -338.94479 -8.0109594 47.932597 -34.661941 -37.303535 -338.94479 0 96200 -338.94481 -338.94481 -1.7273201 -0.48427984 -3.1962636 -1.5014168 -338.94481 0 96300 -338.94481 -338.94481 0.018768188 0.13525217 -0.060415168 -0.018532435 -338.94481 0 96400 -338.94481 -338.94481 -0.00306636 0.003389787 -0.0019277291 -0.010661138 -338.94481 0 96500 -338.94481 -338.94481 0.00034691291 -0.0016109343 0.0025692462 8.2426917e-05 -338.94481 0 96600 -338.94481 -338.94481 -3.5005492e-07 1.1958701e-07 -1.8174655e-06 6.4771373e-07 -338.94481 0 96625 -338.94481 -338.94481 -1.031641e-07 -8.1108644e-08 -8.7080662e-08 -1.4130299e-07 -338.94481 0 Loop time of 18.7786 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.944794115 -338.944806593 -338.944806593 Force two-norm initial, final = 0.0840953 3.10006e-10 Force max component initial, final = 0.0569189 1.67796e-10 Final line search alpha, max atom move = 1 1.67796e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.546 | 17.546 | 17.546 | 0.0 | 93.44 Neigh | 0.068571 | 0.068571 | 0.068571 | 0.0 | 0.37 Comm | 0.24067 | 0.24067 | 0.24067 | 0.0 | 1.28 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.01 Other | | 0.9219 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76690 ave 76690 max 76690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76690 Ave neighs/atom = 661.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96625 -338.95104 -338.95104 -7.795735 50.755586 -36.078917 -38.063874 -338.95104 0 96700 -338.95105 -338.95105 1.1535746 0.070542202 3.5298213 -0.13963979 -338.95105 0 96800 -338.95105 -338.95105 0.054565288 0.35880084 0.38544155 -0.58054652 -338.95105 0 96900 -338.95105 -338.95105 -0.040341165 -0.093404423 0.00062339673 -0.028242468 -338.95105 0 97000 -338.95105 -338.95105 0.0047928743 0.0064362045 0.0033207635 0.0046216549 -338.95105 0 97100 -338.95105 -338.95105 -0.00010880461 0.0003678674 0.00020716483 -0.00090144605 -338.95105 0 97200 -338.95105 -338.95105 -0.00010482574 -0.00016401776 -0.00010737081 -4.3088658e-05 -338.95105 0 97300 -338.95105 -338.95105 2.0895846e-06 6.7172011e-06 -1.3529215e-05 1.3080767e-05 -338.95105 0 97400 -338.95105 -338.95105 -2.7773042e-07 3.6517213e-06 -3.3049425e-06 -1.1799701e-06 -338.95105 0 97500 -338.95105 -338.95105 1.2274817e-08 1.2706698e-08 1.8742196e-09 2.2243534e-08 -338.95105 0 97532 -338.95105 -338.95105 3.5129591e-09 -3.6732662e-09 -1.9088819e-10 1.4403032e-08 -338.95105 0 Loop time of 33.2086 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.951041231 -338.951054423 -338.951054423 Force two-norm initial, final = 0.0877236 2.6252e-11 Force max component initial, final = 0.0602705 1.71033e-11 Final line search alpha, max atom move = 1 1.71033e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.921 | 30.921 | 30.921 | 0.0 | 93.11 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.35 Comm | 0.66059 | 0.66059 | 0.66059 | 0.0 | 1.99 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.13 Other | | 1.467 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97532 -338.95742 -338.95742 -7.9577804 52.556239 -37.558402 -38.871178 -338.95742 0 97600 -338.95744 -338.95744 0.134742 0.8762306 0.49182765 -0.96383225 -338.95744 0 97700 -338.95744 -338.95744 0.4208637 0.056246496 0.37437401 0.83197058 -338.95744 0 97800 -338.95744 -338.95744 -0.037395479 -0.036386557 -0.017248717 -0.058551164 -338.95744 0 97900 -338.95744 -338.95744 0.002323136 0.0023413432 0.0023029848 0.0023250799 -338.95744 0 98000 -338.95744 -338.95744 -1.1933953e-07 8.7866482e-07 -1.0849559e-07 -1.1281878e-06 -338.95744 0 98100 -338.95744 -338.95744 1.707736e-08 3.5599332e-08 2.257121e-08 -6.9384622e-09 -338.95744 0 98200 -338.95744 -338.95744 -4.4545136e-09 1.3287222e-09 -9.928707e-09 -4.7635559e-09 -338.95744 0 98300 -338.95744 -338.95744 -6.3565265e-10 1.6128487e-09 -1.542139e-09 -1.9776676e-09 -338.95744 0 98348 -338.95744 -338.95744 2.5943643e-09 4.4881471e-10 2.6285702e-09 4.7057079e-09 -338.95744 0 Loop time of 29.8268 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.957423981 -338.957437832 -338.957437832 Force two-norm initial, final = 0.0905912 7.50578e-12 Force max component initial, final = 0.062408 5.58788e-12 Final line search alpha, max atom move = 1 5.58788e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.897 | 27.897 | 27.897 | 0.0 | 93.53 Neigh | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.55 Comm | 0.34322 | 0.34322 | 0.34322 | 0.0 | 1.15 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 1.42 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76698 ave 76698 max 76698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76698 Ave neighs/atom = 661.19 Neighbor list builds = 11 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 : 98348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98348 -338.96392 -338.96392 -8.0915237 54.283675 -39.011562 -39.546684 -338.96392 0 98400 -338.96393 -338.96393 -0.26355473 1.4574558 -1.9180633 -0.33005664 -338.96393 0 98500 -338.96394 -338.96394 0.18204992 0.00031058874 0.48578367 0.06005551 -338.96394 0 98600 -338.96394 -338.96394 -0.24021713 -0.35749256 0.13571217 -0.498871 -338.96394 0 98641 -338.96394 -338.96394 0.037723702 0.039669104 0.039612271 0.033889732 -338.96394 0 Loop time of 10.6854 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.963921061 -338.963935518 -338.963935518 Force two-norm initial, final = 0.0933023 8.9581e-05 Force max component initial, final = 0.0644585 4.71018e-05 Final line search alpha, max atom move = 1 4.71018e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8851 | 9.8851 | 9.8851 | 0.0 | 92.51 Neigh | 0.088714 | 0.088714 | 0.088714 | 0.0 | 0.83 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 1.79 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.5195 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98641 -338.97051 -338.97051 -8.1604772 55.972533 -40.39747 -40.056495 -338.97051 0 98700 -338.97053 -338.97053 -1.9101886 -0.037263496 -0.49616267 -5.1971396 -338.97053 0 98800 -338.97053 -338.97053 0.16654187 0.18911112 0.17078884 0.13972564 -338.97053 0 98900 -338.97053 -338.97053 -0.023626141 0.016244561 -0.0081837423 -0.078939241 -338.97053 0 98929 -338.97053 -338.97053 -0.024498652 -0.02575046 0.015147103 -0.0628926 -338.97053 0 Loop time of 10.5344 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.970510961 -338.970525944 -338.970525944 Force two-norm initial, final = 0.0958412 0.000106303 Force max component initial, final = 0.0664632 7.46814e-05 Final line search alpha, max atom move = 1 7.46814e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7352 | 9.7352 | 9.7352 | 0.0 | 92.41 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 1.07 Comm | 0.18703 | 0.18703 | 0.18703 | 0.0 | 1.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.01 Other | | 0.4983 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98929 -338.97717 -338.97717 -8.3010907 57.473824 -41.817763 -40.559333 -338.97717 0 99000 -338.97719 -338.97719 -0.427348 -1.3368272 0.64974013 -0.59495691 -338.97719 0 99100 -338.97719 -338.97719 0.042355296 -0.13941318 0.26609535 0.00038371737 -338.97719 0 99200 -338.97719 -338.97719 0.00043281804 -0.063398204 0.10936207 -0.044665408 -338.97719 0 99300 -338.97719 -338.97719 0.00051442341 0.00058234869 0.00045749438 0.00050342718 -338.97719 0 99400 -338.97719 -338.97719 3.6583288e-08 5.9908579e-07 6.8569465e-07 -1.1750306e-06 -338.97719 0 99413 -338.97719 -338.97719 -2.6598909e-07 -2.4070379e-07 -3.4550281e-07 -2.1176068e-07 -338.97719 0 Loop time of 17.6783 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 = -338.977171115 -338.977186623 -338.977186623 Force two-norm initial, final = 0.0982468 5.82296e-10 Force max component initial, final = 0.0682451 4.10265e-10 Final line search alpha, max atom move = 1 4.10265e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.405 | 16.405 | 16.405 | 0.0 | 92.80 Neigh | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.71 Comm | 0.25345 | 0.25345 | 0.25345 | 0.0 | 1.43 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.12 Other | | 0.8723 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76722 ave 76722 max 76722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76722 Ave neighs/atom = 661.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99413 -338.98388 -338.98388 -9.1669595 57.39449 -43.236028 -41.659341 -338.98388 0 99500 -338.9839 -338.9839 -1.0715431 0.29482437 -1.5151593 -1.9942942 -338.9839 0 99600 -338.9839 -338.9839 -0.47023623 -0.55407108 -0.6577257 -0.1989119 -338.9839 0 99700 -338.9839 -338.9839 -0.24821982 -0.26409416 -0.34447971 -0.13608559 -338.9839 0 99800 -338.9839 -338.9839 -0.0098076301 -0.0010029446 -0.063115399 0.034695453 -338.9839 0 99900 -338.9839 -338.9839 -0.013221269 -0.011121594 -0.016603804 -0.011938409 -338.9839 0 100000 -338.9839 -338.9839 -0.0048398588 -0.0034127252 0.0027675405 -0.013874392 -338.9839 0 100100 -338.9839 -338.9839 0.00097481403 -0.00015979694 0.0030262882 5.7950814e-05 -338.9839 0 100177 -338.9839 -338.9839 -0.00033983077 -0.00030039981 -0.00031228063 -0.00040681186 -338.9839 0 Loop time of 27.8603 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.983881171 -338.983897094 -338.983897094 Force two-norm initial, final = 0.0997006 7.07877e-07 Force max component initial, final = 0.0681502 4.83055e-07 Final line search alpha, max atom move = 1 4.83055e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.965 | 25.965 | 25.965 | 0.0 | 93.20 Neigh | 0.03163 | 0.03163 | 0.03163 | 0.0 | 0.11 Comm | 0.56573 | 0.56573 | 0.56573 | 0.0 | 2.03 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.296 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76714 ave 76714 max 76714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76714 Ave neighs/atom = 661.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100177 -338.99061 -338.99061 -8.3573803 60.355565 -44.53376 -40.893945 -338.99061 0 100200 -338.99063 -338.99063 2.2665016 3.0411992 2.6371074 1.121198 -338.99063 0 100300 -338.99063 -338.99063 -0.12855547 -0.12621377 -0.03618213 -0.2232705 -338.99063 0 100400 -338.99063 -338.99063 -0.03757831 -0.045176027 -0.013315833 -0.05424307 -338.99063 0 100500 -338.99063 -338.99063 0.019412262 0.018639082 0.018312774 0.021284929 -338.99063 0 100573 -338.99063 -338.99063 1.5035478e-05 1.8432169e-06 4.5554515e-06 3.8707766e-05 -338.99063 0 Loop time of 14.4634 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.99061476 -338.99063083 -338.99063083 Force two-norm initial, final = 0.102488 4.66538e-08 Force max component initial, final = 0.0716653 4.59617e-08 Final line search alpha, max atom move = 1 4.59617e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.577 | 13.577 | 13.577 | 0.0 | 93.87 Neigh | 0.068503 | 0.068503 | 0.068503 | 0.0 | 0.47 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 1.09 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.01 Other | | 0.659 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100573 -338.99735 -338.99735 -8.7611441 61.311254 -46.29201 -41.302676 -338.99735 0 100600 -338.99736 -338.99736 -1.9292068 -0.12103469 -3.8419109 -1.8246748 -338.99736 0 100700 -338.99736 -338.99736 -0.052171165 -0.2269932 -0.029637203 0.1001169 -338.99736 0 100800 -338.99736 -338.99736 0.059895246 0.016581364 0.079913606 0.083190767 -338.99736 0 100900 -338.99736 -338.99736 0.019287927 0.046217808 0.01793449 -0.0062885168 -338.99736 0 101000 -338.99736 -338.99736 -0.033487007 -0.0097235237 -0.060467014 -0.030270484 -338.99736 0 101100 -338.99736 -338.99736 -0.0029892358 -0.0094847016 -0.002266439 0.0027834333 -338.99736 0 101185 -338.99736 -338.99736 0.0072661005 0.0055710612 0.0078939601 0.0083332802 -338.99736 0 Loop time of 22.3089 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.997346097 -338.997362452 -338.997362452 Force two-norm initial, final = 0.104597 1.60293e-05 Force max component initial, final = 0.0727992 9.89484e-06 Final line search alpha, max atom move = 1 9.89484e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.745 | 20.745 | 20.745 | 0.0 | 92.99 Neigh | 0.064803 | 0.064803 | 0.064803 | 0.0 | 0.29 Comm | 0.35213 | 0.35213 | 0.35213 | 0.0 | 1.58 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 1.145 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76710 ave 76710 max 76710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76710 Ave neighs/atom = 661.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101185 -339.00405 -339.00405 -8.2977953 62.862679 -47.091142 -40.664922 -339.00405 0 101200 -339.00406 -339.00406 0.70435618 -2.2860476 3.0221406 1.3769756 -339.00406 0 101300 -339.00407 -339.00407 -0.32026909 -0.61836893 -0.082018467 -0.26041988 -339.00407 0 101400 -339.00407 -339.00407 -0.13642257 -0.028722035 -0.077351833 -0.30319384 -339.00407 0 101500 -339.00407 -339.00407 0.035181398 0.13227009 -0.058760481 0.032034583 -339.00407 0 101600 -339.00407 -339.00407 0.00011940939 -0.022786533 0.030136118 -0.0069913578 -339.00407 0 101700 -339.00407 -339.00407 0.0035776615 0.0059438694 0.010962014 -0.0061728983 -339.00407 0 101800 -339.00407 -339.00407 0.0012627267 0.0027594868 0.0015521484 -0.00052345514 -339.00407 0 101900 -339.00407 -339.00407 -9.4725423e-06 0.00013322 4.1821549e-05 -0.00020345917 -339.00407 0 102000 -339.00407 -339.00407 2.2817896e-07 2.7960272e-07 1.2099499e-07 2.8393916e-07 -339.00407 0 102055 -339.00407 -339.00407 -4.2213319e-09 6.0460099e-09 -7.358859e-09 -1.1351147e-08 -339.00407 0 Loop time of 31.8015 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.004050479 -339.00406712 -339.00406712 Force two-norm initial, final = 0.106024 1.83938e-11 Force max component initial, final = 0.0746404 1.3478e-11 Final line search alpha, max atom move = 1 1.3478e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.791 | 29.791 | 29.791 | 0.0 | 93.68 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.08 Comm | 0.63377 | 0.63377 | 0.63377 | 0.0 | 1.99 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.01 Other | | 1.35 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76734 Ave neighs/atom = 661.5 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 : 102055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102055 -339.0107 -339.0107 -8.2288422 63.960666 -48.322796 -40.324396 -339.0107 0 102100 -339.01072 -339.01072 -3.022187 -4.8050437 -2.7095284 -1.551989 -339.01072 0 102200 -339.01072 -339.01072 -0.1027661 0.79790754 0.8164696 -1.9226754 -339.01072 0 102300 -339.01072 -339.01072 -0.1700617 -0.35092853 -0.093095135 -0.066161443 -339.01072 0 102400 -339.01072 -339.01072 0.0066318249 -0.033504276 -0.01979595 0.0731957 -339.01072 0 102401 -339.01072 -339.01072 -0.069449865 -0.075914845 -0.05239332 -0.080041431 -339.01072 0 Loop time of 12.6974 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.010700729 -339.010717033 -339.010717033 Force two-norm initial, final = 0.107519 0.000150586 Force max component initial, final = 0.0759425 9.50371e-05 Final line search alpha, max atom move = 1 9.50371e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 93.39 Neigh | 0.07266 | 0.07266 | 0.07266 | 0.0 | 0.57 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.75 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.5436 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76782 ave 76782 max 76782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76782 Ave neighs/atom = 661.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102401 -339.01727 -339.01727 -7.1494906 65.777015 -49.521352 -37.704135 -339.01727 0 102500 -339.01728 -339.01728 2.0745226 2.6205758 1.4766868 2.1263053 -339.01728 0 102600 -339.01728 -339.01728 0.15951449 -0.014697894 0.49001868 0.0032226774 -339.01728 0 102700 -339.01728 -339.01728 0.0010930132 0.0047971884 0.0035142776 -0.0050324264 -339.01728 0 102800 -339.01728 -339.01728 1.3143114e-05 0.00019357203 -4.5676902e-05 -0.00010846579 -339.01728 0 102900 -339.01728 -339.01728 9.2040065e-08 8.9876537e-08 9.2159595e-08 9.4084062e-08 -339.01728 0 102926 -339.01728 -339.01728 1.0626615e-08 6.7234498e-08 6.0266258e-08 -9.5620912e-08 -339.01728 0 Loop time of 19.2784 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 = -339.017268724 -339.017284733 -339.017284733 Force two-norm initial, final = 0.108465 1.67482e-10 Force max component initial, final = 0.0780982 1.13534e-10 Final line search alpha, max atom move = 1 1.13534e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.927 | 17.927 | 17.927 | 0.0 | 92.99 Neigh | 0.088698 | 0.088698 | 0.088698 | 0.0 | 0.46 Comm | 0.33981 | 0.33981 | 0.33981 | 0.0 | 1.76 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.9217 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76782 ave 76782 max 76782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76782 Ave neighs/atom = 661.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102926 -339.02373 -339.02373 -6.9464598 66.313323 -50.627647 -36.525056 -339.02373 0 103000 -339.02374 -339.02374 0.76804318 0.37231565 1.6469304 0.28488348 -339.02374 0 103100 -339.02375 -339.02375 0.13973972 0.19084146 0.18701189 0.0413658 -339.02375 0 103200 -339.02375 -339.02375 0.012917509 0.00059391946 0.0088492286 0.029309378 -339.02375 0 103300 -339.02375 -339.02375 0.0062787472 0.0077632968 0.03588368 -0.024810735 -339.02375 0 103400 -339.02375 -339.02375 0.00012416172 0.00087600615 -0.00024915633 -0.00025436466 -339.02375 0 103441 -339.02375 -339.02375 2.5035708e-05 -0.00010147784 0.00032933661 -0.00015275164 -339.02375 0 Loop time of 19.7105 on 1 procs for 515 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.023729451 -339.023745184 -339.023745184 Force two-norm initial, final = 0.109037 5.55545e-07 Force max component initial, final = 0.0787342 3.91038e-07 Final line search alpha, max atom move = 1 3.91038e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.47 | 18.47 | 18.47 | 0.0 | 93.71 Neigh | 0.028002 | 0.028002 | 0.028002 | 0.0 | 0.14 Comm | 0.30804 | 0.30804 | 0.30804 | 0.0 | 1.56 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.9031 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103441 -339.03005 -339.03005 -7.1821661 66.650644 -51.741983 -36.455159 -339.03005 0 103500 -339.03007 -339.03007 1.6305698 0.55714377 1.811466 2.5230997 -339.03007 0 103600 -339.03007 -339.03007 -0.026154495 -0.15387164 -0.011480791 0.086888944 -339.03007 0 103700 -339.03007 -339.03007 -0.011125791 -0.00045497727 -0.010647698 -0.022274698 -339.03007 0 103800 -339.03007 -339.03007 -0.007778134 -0.0072095809 -0.0082102588 -0.0079145623 -339.03007 0 103835 -339.03007 -339.03007 0.0066450466 0.0026694265 0.0024318764 0.014833837 -339.03007 0 Loop time of 15.2773 on 1 procs for 394 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 = -339.030051229 -339.030066675 -339.030066675 Force two-norm initial, final = 0.109993 2.02739e-05 Force max component initial, final = 0.0791339 1.76124e-05 Final line search alpha, max atom move = 1 1.76124e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.389 | 14.389 | 14.389 | 0.0 | 94.19 Neigh | 0.068493 | 0.068493 | 0.068493 | 0.0 | 0.45 Comm | 0.22571 | 0.22571 | 0.22571 | 0.0 | 1.48 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.5927 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 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 : 103835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103835 -339.0362 -339.0362 -6.7517031 67.333639 -52.791992 -34.796756 -339.0362 0 103900 -339.03622 -339.03622 0.74051714 0.50843492 0.11480899 1.5983075 -339.03622 0 104000 -339.03622 -339.03622 -0.030891476 -0.027855348 -0.040218242 -0.024600837 -339.03622 0 104059 -339.03622 -339.03622 0.013831296 0.01488065 0.014128497 0.01248474 -339.03622 0 Loop time of 8.73443 on 1 procs for 224 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 = -339.036204961 -339.036219824 -339.036219824 Force two-norm initial, final = 0.110477 3.46245e-05 Force max component initial, final = 0.0799439 1.76662e-05 Final line search alpha, max atom move = 1 1.76662e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.135 | 8.135 | 8.135 | 0.0 | 93.14 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 1.29 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 1.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.24 Other | | 0.3492 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76782 ave 76782 max 76782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76782 Ave neighs/atom = 661.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104059 -339.04216 -339.04216 -7.1151 67.861245 -53.781218 -35.425327 -339.04216 0 104100 -339.04217 -339.04217 0.57061785 0.7643547 0.62509887 0.32239998 -339.04217 0 104200 -339.04217 -339.04217 0.0043583718 0.27938504 -0.18383241 -0.082477512 -339.04217 0 104300 -339.04217 -339.04217 -0.079923388 -0.10924257 0.060867048 -0.19139464 -339.04217 0 104400 -339.04217 -339.04217 -0.0067921784 -0.001664232 0.0053550019 -0.024067305 -339.04217 0 104500 -339.04217 -339.04217 -0.0040348235 -0.0014739686 -0.0048313778 -0.0057991242 -339.04217 0 104600 -339.04217 -339.04217 -4.1701485e-06 4.5690659e-05 -5.6609897e-05 -1.5912074e-06 -339.04217 0 104633 -339.04217 -339.04217 3.8306222e-08 3.9810544e-06 -4.3764985e-06 5.1036272e-07 -339.04217 0 Loop time of 22.2191 on 1 procs for 574 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -339.042160214 -339.042174796 -339.042174796 Force two-norm initial, final = 0.111826 8.2615e-09 Force max component initial, final = 0.0805695 5.1963e-09 Final line search alpha, max atom move = 1 5.1963e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 20.98 | 20.98 | 0.0 | 94.42 Neigh | 0.048792 | 0.048792 | 0.048792 | 0.0 | 0.22 Comm | 0.25223 | 0.25223 | 0.25223 | 0.0 | 1.14 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.01 Other | | 0.9364 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104633 -339.04789 -339.04789 -7.8858035 66.678959 -54.785639 -35.55073 -339.04789 0 104700 -339.0479 -339.0479 -0.5253095 -0.6553007 -0.01087825 -0.90974954 -339.0479 0 104800 -339.0479 -339.0479 0.4161857 -0.19092254 0.4420027 0.99747694 -339.0479 0 104900 -339.0479 -339.0479 -0.036090741 0.072236325 -0.037588693 -0.14291986 -339.0479 0 105000 -339.0479 -339.0479 0.05437779 0.08225426 0.081984233 -0.0011051224 -339.0479 0 105090 -339.0479 -339.0479 0.011923525 0.021952857 0.0019977943 0.011819925 -339.0479 0 Loop time of 17.7018 on 1 procs for 457 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 = -339.047889407 -339.047903462 -339.047903462 Force two-norm initial, final = 0.111517 3.64774e-05 Force max component initial, final = 0.079165 2.60617e-05 Final line search alpha, max atom move = 1 2.60617e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.509 | 16.509 | 16.509 | 0.0 | 93.26 Neigh | 0.044899 | 0.044899 | 0.044899 | 0.0 | 0.25 Comm | 0.35594 | 0.35594 | 0.35594 | 0.0 | 2.01 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.791 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76758 ave 76758 max 76758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76758 Ave neighs/atom = 661.707 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 : 105090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105090 -339.05336 -339.05336 -6.7198486 68.57617 -55.650714 -33.085002 -339.05336 0 105100 -339.05337 -339.05337 -1.207701 -0.66085927 -1.6285051 -1.3337386 -339.05337 0 105200 -339.05337 -339.05337 -0.29143843 1.0598001 -0.054347077 -1.8797683 -339.05337 0 105300 -339.05337 -339.05337 0.18354261 0.2812033 0.28692874 -0.017504204 -339.05337 0 105400 -339.05337 -339.05337 0.057691864 0.078439329 0.03356434 0.061071922 -339.05337 0 105500 -339.05337 -339.05337 -0.001665852 0.031879662 -0.025966766 -0.010910452 -339.05337 0 105539 -339.05337 -339.05337 5.7528545e-05 0.00058324464 0.00030746946 -0.00071812847 -339.05337 0 Loop time of 17.3517 on 1 procs for 449 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 = -339.053360901 -339.053374169 -339.053374169 Force two-norm initial, final = 0.112603 3.10043e-06 Force max component initial, final = 0.0814166 8.52604e-07 Final line search alpha, max atom move = 1 8.52604e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.2 | 16.2 | 16.2 | 0.0 | 93.37 Neigh | 0.040198 | 0.040198 | 0.040198 | 0.0 | 0.23 Comm | 0.28074 | 0.28074 | 0.28074 | 0.0 | 1.62 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.01 Other | | 0.8289 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105539 -339.05854 -339.05854 -6.3672309 68.736776 -56.500932 -31.337536 -339.05854 0 105600 -339.05855 -339.05855 1.6924889 0.15849342 2.7472318 2.1717415 -339.05855 0 105700 -339.05855 -339.05855 0.23434211 -0.066916823 0.68156517 0.088377984 -339.05855 0 105800 -339.05855 -339.05855 -0.032507422 -3.8859092e-05 -0.31669168 0.21920827 -339.05855 0 105900 -339.05855 -339.05855 -0.00033972314 -0.0041567241 -0.0064284472 0.0095660019 -339.05855 0 105992 -339.05855 -339.05855 0.00043701367 -0.0011140746 0.0040043633 -0.0015792477 -339.05855 0 Loop time of 17.5948 on 1 procs for 453 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 = -339.05854237 -339.058554857 -339.058554857 Force two-norm initial, final = 0.112569 5.48764e-06 Force max component initial, final = 0.0816066 4.75434e-06 Final line search alpha, max atom move = 1 4.75434e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 16.591 | 16.591 | 0.0 | 94.30 Neigh | 0.0079477 | 0.0079477 | 0.0079477 | 0.0 | 0.05 Comm | 0.27933 | 0.27933 | 0.27933 | 0.0 | 1.59 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.7147 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76758 ave 76758 max 76758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76758 Ave neighs/atom = 661.707 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 : 105992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105992 -339.0634 -339.0634 -5.9647257 68.789161 -57.290331 -29.393007 -339.0634 0 106000 -339.06341 -339.06341 -6.2162277 -5.1412678 -7.7678714 -5.7395438 -339.06341 0 106100 -339.06341 -339.06341 0.79866215 1.605745 0.59815251 0.19208897 -339.06341 0 106200 -339.06341 -339.06341 -0.18444828 -0.13695905 -0.51005126 0.093665453 -339.06341 0 106300 -339.06341 -339.06341 -0.18075731 -0.027554686 -0.29833396 -0.21638329 -339.06341 0 106400 -339.06341 -339.06341 0.10921217 0.24966658 0.069707636 0.0082623055 -339.06341 0 106500 -339.06341 -339.06341 -9.251022e-05 -0.0010643943 -0.0012655536 0.0020524173 -339.06341 0 106600 -339.06341 -339.06341 0.00021443342 0.00052961088 0.00029875111 -0.00018506174 -339.06341 0 106648 -339.06341 -339.06341 -7.2240225e-06 -9.3563049e-06 2.4653071e-05 -3.6968834e-05 -339.06341 0 Loop time of 25.3985 on 1 procs for 656 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 = -339.06340282 -339.063414478 -339.063414478 Force two-norm initial, final = 0.11237 6.45377e-08 Force max component initial, final = 0.0816681 4.38908e-08 Final line search alpha, max atom move = 1 4.38908e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 93.20 Neigh | 0.044398 | 0.044398 | 0.044398 | 0.0 | 0.17 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 1.24 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.367 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76766 ave 76766 max 76766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76766 Ave neighs/atom = 661.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106648 -339.06791 -339.06791 -5.5253898 68.71441 -58.030301 -27.260278 -339.06791 0 106700 -339.06792 -339.06792 0.68261446 1.6887254 1.4397048 -1.0805869 -339.06792 0 106800 -339.06792 -339.06792 -0.078728935 -0.076114192 0.040771413 -0.20084403 -339.06792 0 106900 -339.06792 -339.06792 0.10580964 0.14806842 0.15608496 0.013275549 -339.06792 0 107000 -339.06792 -339.06792 -0.040230296 -0.19840576 -0.088459901 0.16617477 -339.06792 0 107100 -339.06792 -339.06792 9.2572408e-05 -0.0015774549 0.00337873 -0.0015235579 -339.06792 0 107200 -339.06792 -339.06792 0.00045403303 -0.0009732597 0.0017725021 0.00056285665 -339.06792 0 107300 -339.06792 -339.06792 -0.0015171176 -0.0013097847 -0.0016222857 -0.0016192825 -339.06792 0 107400 -339.06792 -339.06792 0.00016549469 0.00014198042 0.00015137165 0.000203132 -339.06792 0 107465 -339.06792 -339.06792 2.7172364e-08 3.909529e-07 -3.1246827e-07 3.0324639e-09 -339.06792 0 Loop time of 31.6905 on 1 procs for 817 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 = -339.067911132 -339.067921968 -339.067921968 Force two-norm initial, final = 0.112014 6.14579e-10 Force max component initial, final = 0.0815787 4.64109e-10 Final line search alpha, max atom move = 1 4.64109e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.776 | 29.776 | 29.776 | 0.0 | 93.96 Neigh | 0.049208 | 0.049208 | 0.049208 | 0.0 | 0.16 Comm | 0.44104 | 0.44104 | 0.44104 | 0.0 | 1.39 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.023337 | 0.023337 | 0.023337 | 0.0 | 0.07 Other | | 1.401 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76786 ave 76786 max 76786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76786 Ave neighs/atom = 661.948 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 : 107465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107465 -339.07204 -339.07204 -4.6324974 68.805382 -58.542351 -24.160523 -339.07204 0 107500 -339.07205 -339.07205 -0.067916334 0.74351812 0.52867912 -1.4759462 -339.07205 0 107600 -339.07205 -339.07205 -0.069579458 -0.15796841 0.024622848 -0.07539281 -339.07205 0 107700 -339.07205 -339.07205 0.050845417 0.02977981 -0.060744932 0.18350137 -339.07205 0 107800 -339.07205 -339.07205 8.1172796e-05 0.0017601003 -0.0013926479 -0.00012393398 -339.07205 0 107900 -339.07205 -339.07205 5.6838842e-08 -2.7592175e-06 2.6724904e-06 2.5724364e-07 -339.07205 0 107923 -339.07205 -339.07205 5.7493936e-08 -1.4466022e-08 1.8666132e-07 2.8650469e-10 -339.07205 0 Loop time of 17.7864 on 1 procs for 458 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 = -339.072036328 -339.072046229 -339.072046229 Force two-norm initial, final = 0.111392 2.64663e-10 Force max component initial, final = 0.0816861 2.21617e-10 Final line search alpha, max atom move = 1 2.21617e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.612 | 16.612 | 16.612 | 0.0 | 93.40 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 0.28 Comm | 0.38881 | 0.38881 | 0.38881 | 0.0 | 2.19 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.7349 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76770 ave 76770 max 76770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76770 Ave neighs/atom = 661.81 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 : 107923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107923 -339.07575 -339.07575 -4.539515 68.071306 -59.23477 -22.455081 -339.07575 0 108000 -339.07576 -339.07576 -0.70968265 -1.2915888 -0.0317043 -0.80575487 -339.07576 0 108100 -339.07576 -339.07576 0.058411326 0.33861817 -0.04266335 -0.12072084 -339.07576 0 108200 -339.07576 -339.07576 -0.022663983 -0.024908771 -0.040624388 -0.0024587888 -339.07576 0 108300 -339.07576 -339.07576 -0.007605359 -0.012812694 -0.010286988 0.00028360496 -339.07576 0 108400 -339.07576 -339.07576 -1.1262556e-07 1.8351089e-05 -1.4644496e-05 -4.0444699e-06 -339.07576 0 108500 -339.07576 -339.07576 -2.2688245e-10 -5.5284129e-08 -3.6470847e-08 9.1074329e-08 -339.07576 0 108600 -339.07576 -339.07576 1.3922199e-08 8.5044154e-09 2.3080125e-08 1.0182057e-08 -339.07576 0 108653 -339.07576 -339.07576 -9.5372784e-10 -4.5569701e-10 -6.2530119e-10 -1.7801853e-09 -339.07576 0 Loop time of 28.36 on 1 procs for 730 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 = -339.075749032 -339.075758046 -339.075758046 Force two-norm initial, final = 0.110702 3.45195e-12 Force max component initial, final = 0.080814 2.11345e-12 Final line search alpha, max atom move = 1 2.11345e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.359 | 26.359 | 26.359 | 0.0 | 92.94 Neigh | 0.028521 | 0.028521 | 0.028521 | 0.0 | 0.10 Comm | 0.47893 | 0.47893 | 0.47893 | 0.0 | 1.69 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.08 Other | | 1.471 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76746 ave 76746 max 76746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76746 Ave neighs/atom = 661.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108653 -339.07902 -339.07902 -3.9896929 67.686576 -59.882019 -19.773635 -339.07902 0 108700 -339.07903 -339.07903 0.78729888 2.0563172 0.47310315 -0.16752369 -339.07903 0 108800 -339.07903 -339.07903 0.12966401 -0.62625358 0.4522748 0.56297082 -339.07903 0 108900 -339.07903 -339.07903 0.0031780011 0.036909039 0.036102627 -0.063477662 -339.07903 0 109000 -339.07903 -339.07903 0.00019070993 0.00049325528 -0.00017711378 0.00025598828 -339.07903 0 109026 -339.07903 -339.07903 0.00015393745 0.00019817999 0.00019888669 6.4745678e-05 -339.07903 0 Loop time of 14.4804 on 1 procs for 373 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 = -339.07901747 -339.07902585 -339.07902585 Force two-norm initial, final = 0.110073 3.56741e-07 Force max component initial, final = 0.0803568 2.36129e-07 Final line search alpha, max atom move = 1 2.36129e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.525 | 13.525 | 13.525 | 0.0 | 93.40 Neigh | 0.040578 | 0.040578 | 0.040578 | 0.0 | 0.28 Comm | 0.2017 | 0.2017 | 0.2017 | 0.0 | 1.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.7118 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76730 ave 76730 max 76730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76730 Ave neighs/atom = 661.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109026 -339.08181 -339.08181 -2.988639 67.235346 -59.482033 -16.719229 -339.08181 0 109100 -339.08182 -339.08182 -0.17655125 -0.21007511 -0.34576772 0.026189067 -339.08182 0 109200 -339.08182 -339.08182 -0.088572775 -0.11016863 -0.14347094 -0.012078758 -339.08182 0 109300 -339.08182 -339.08182 -0.035562583 -0.05182185 0.028424846 -0.083290743 -339.08182 0 109400 -339.08182 -339.08182 -0.00024653489 0.0049484378 0.0023136684 -0.0080017108 -339.08182 0 109500 -339.08182 -339.08182 3.356993e-05 2.2341014e-06 7.4262944e-05 2.4212746e-05 -339.08182 0 109600 -339.08182 -339.08182 3.4052396e-08 -3.0819726e-08 5.4100195e-07 -4.0802504e-07 -339.08182 0 109630 -339.08182 -339.08182 2.8574303e-08 3.3903259e-07 2.2608344e-07 -4.7939312e-07 -339.08182 0 Loop time of 23.3737 on 1 procs for 604 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 = -339.08181212 -339.081819407 -339.081819407 Force two-norm initial, final = 0.108592 1.44168e-09 Force max component initial, final = 0.0798205 5.6913e-10 Final line search alpha, max atom move = 1 5.6913e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 93.36 Neigh | 0.048192 | 0.048192 | 0.048192 | 0.0 | 0.21 Comm | 0.46215 | 0.46215 | 0.46215 | 0.0 | 1.98 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.01 Other | | 1.039 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76746 ave 76746 max 76746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76746 Ave neighs/atom = 661.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109630 -339.0841 -339.0841 -2.7878976 65.684104 -60.174609 -13.873188 -339.0841 0 109700 -339.08411 -339.08411 0.36523034 0.19102111 0.38725527 0.51741465 -339.08411 0 109800 -339.08411 -339.08411 -0.28589278 -0.42475965 -0.11245452 -0.32046417 -339.08411 0 109900 -339.08411 -339.08411 0.015731501 0.02239246 -0.12493136 0.1497334 -339.08411 0 110000 -339.08411 -339.08411 -0.0012288557 0.0064017576 -0.0058114151 -0.0042769096 -339.08411 0 110100 -339.08411 -339.08411 -4.0266769e-05 0.00066814643 -0.00070209822 -8.6848526e-05 -339.08411 0 110200 -339.08411 -339.08411 -4.0860473e-06 -8.3558542e-07 -5.1033404e-07 -1.0912223e-05 -339.08411 0 110300 -339.08411 -339.08411 -2.8270997e-08 -2.9998019e-07 1.3053908e-07 8.4628121e-08 -339.08411 0 110400 -339.08411 -339.08411 -5.1131407e-10 6.0943042e-09 -7.3239738e-10 -6.895849e-09 -339.08411 0 110480 -339.08411 -339.08411 -4.081845e-10 1.527931e-09 -3.2736607e-09 5.211762e-10 -339.08411 0 Loop time of 32.853 on 1 procs for 850 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 = -339.084103826 -339.08411035 -339.08411035 Force two-norm initial, final = 0.107164 4.65131e-12 Force max component initial, final = 0.0779786 3.88663e-12 Final line search alpha, max atom move = 1 3.88663e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.94 | 30.94 | 30.94 | 0.0 | 94.18 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 0.09 Comm | 0.41121 | 0.41121 | 0.41121 | 0.0 | 1.25 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.01 Other | | 1.471 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76738 ave 76738 max 76738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76738 Ave neighs/atom = 661.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110480 -339.08586 -339.08586 -2.1348971 65.434505 -61.183849 -10.655348 -339.08586 0 110500 -339.08587 -339.08587 -0.92434713 -0.9976816 -0.47846755 -1.2968922 -339.08587 0 110600 -339.08587 -339.08587 0.27862985 0.30707088 0.33493334 0.19388535 -339.08587 0 110700 -339.08587 -339.08587 0.13792289 0.12612373 0.16559159 0.12205334 -339.08587 0 110800 -339.08587 -339.08587 0.10128803 0.067343499 0.15030344 0.08621716 -339.08587 0 110900 -339.08587 -339.08587 -0.03945907 -0.085587927 0.00062166844 -0.033410953 -339.08587 0 111000 -339.08587 -339.08587 -0.0002068083 -0.00097413919 0.0018238431 -0.0014701289 -339.08587 0 111100 -339.08587 -339.08587 -1.3392661e-06 7.140453e-06 -6.0961163e-08 -1.109729e-05 -339.08587 0 111104 -339.08587 -339.08587 -4.117525e-06 4.2456753e-05 6.0296582e-07 -5.5412294e-05 -339.08587 0 Loop time of 24.1675 on 1 procs for 624 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 = -339.085863456 -339.085869439 -339.085869439 Force two-norm initial, final = 0.107189 8.36582e-08 Force max component initial, final = 0.077682 6.57842e-08 Final line search alpha, max atom move = 1 6.57842e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.668 | 22.668 | 22.668 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42313 | 0.42313 | 0.42313 | 0.0 | 1.75 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 1.075 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76762 ave 76762 max 76762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76762 Ave neighs/atom = 661.741 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 : 111104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111104 -339.08706 -339.08706 -1.6546824 63.369617 -61.044266 -7.2893982 -339.08706 0 111200 -339.08707 -339.08707 -0.29124512 -0.65093906 -0.062364376 -0.16043193 -339.08707 0 111300 -339.08707 -339.08707 0.32530475 0.355711 0.44225093 0.1779523 -339.08707 0 111400 -339.08707 -339.08707 0.073269627 0.16101729 0.069750909 -0.010959323 -339.08707 0 111500 -339.08707 -339.08707 -0.0026539449 -0.032020286 0.030562424 -0.0065039731 -339.08707 0 111600 -339.08707 -339.08707 -1.7416683e-06 -3.0844172e-05 2.3352181e-05 2.2669856e-06 -339.08707 0 111700 -339.08707 -339.08707 2.5272082e-07 -1.9075903e-06 2.165288e-06 5.0046474e-07 -339.08707 0 111800 -339.08707 -339.08707 -1.3085353e-08 -1.665395e-09 -4.6858986e-08 9.2683207e-09 -339.08707 0 111900 -339.08707 -339.08707 2.2013997e-09 1.0968163e-08 -1.8323975e-09 -2.5315665e-09 -339.08707 0 112000 -339.08707 -339.08707 1.895242e-10 -1.9526738e-10 -6.639207e-10 1.4277607e-09 -339.08707 0 112009 -339.08707 -339.08707 -3.3607935e-09 -4.7791864e-09 -3.7839104e-09 -1.5192836e-09 -339.08707 0 Loop time of 34.9934 on 1 procs for 905 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 = -339.087062767 -339.087068127 -339.087068127 Force two-norm initial, final = 0.104871 7.57492e-12 Force max component initial, final = 0.0752304 5.67332e-12 Final line search alpha, max atom move = 1 5.67332e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.846 | 32.846 | 32.846 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57299 | 0.57299 | 0.57299 | 0.0 | 1.64 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 1.572 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76762 ave 76762 max 76762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76762 Ave neighs/atom = 661.741 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 : 112009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112009 -339.08768 -339.08768 -0.32008237 64.26161 -61.561246 -3.6606108 -339.08768 0 112100 -339.08768 -339.08768 -0.18610595 -0.17378377 -0.19026208 -0.19427199 -339.08768 0 112200 -339.08768 -339.08768 -0.20109867 -0.36548512 -0.32923522 0.091424338 -339.08768 0 112300 -339.08768 -339.08768 0.0082774221 0.01863457 0.013276353 -0.0070786568 -339.08768 0 112345 -339.08768 -339.08768 -0.004467983 -0.0014598955 0.0012126318 -0.013156685 -339.08768 0 Loop time of 13.0049 on 1 procs for 336 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 = -339.087677095 -339.087682281 -339.087682281 Force two-norm initial, final = 0.105769 1.73885e-05 Force max component initial, final = 0.0762892 1.56192e-05 Final line search alpha, max atom move = 1 1.56192e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22261 | 0.22261 | 0.22261 | 0.0 | 1.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.16 Other | | 0.6147 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76762 ave 76762 max 76762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76762 Ave neighs/atom = 661.741 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 : 112345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112345 -339.08768 -339.08768 0.014835824 61.937428 -61.886057 -0.006864087 -339.08768 0 112400 -339.08768 -339.08768 0.10445914 0.52382896 0.11539726 -0.32584881 -339.08768 0 112500 -339.08768 -339.08768 -0.016361251 -0.046692186 -0.035920246 0.033528678 -339.08768 0 112600 -339.08768 -339.08768 -0.00068591867 -0.019639283 0.0017049818 0.015876545 -339.08768 0 112700 -339.08768 -339.08768 0.013341538 0.0016249607 0.014640974 0.02375868 -339.08768 0 112800 -339.08768 -339.08768 0.0053447582 0.0030328638 0.013099582 -9.8170868e-05 -339.08768 0 112900 -339.08768 -339.08768 0.00027835037 -0.00095062428 0.0016459756 0.0001396998 -339.08768 0 113000 -339.08768 -339.08768 0.0001145733 3.1955624e-06 0.00010387686 0.00023664748 -339.08768 0 113036 -339.08768 -339.08768 9.2357388e-06 -1.4905352e-05 5.5473033e-05 -1.2860465e-05 -339.08768 0 Loop time of 26.7359 on 1 procs for 691 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 = -339.087677346 -339.087682383 -339.087682383 Force two-norm initial, final = 0.103971 7.5442e-08 Force max component initial, final = 0.07353 6.58599e-08 Final line search alpha, max atom move = 1 6.58599e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.858 | 24.858 | 24.858 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45093 | 0.45093 | 0.45093 | 0.0 | 1.69 Output | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.01 Other | | 1.424 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76770 ave 76770 max 76770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76770 Ave neighs/atom = 661.81 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:09:44 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (4.93938 2.85175 135.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58584 5.70351 6.98534 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -337.92778 -337.92778 1403.7037 -1618.9212 -1618.9212 7448.9535 -337.92778 0 100 -338.37358 -338.37358 262.16472 583.68902 172.16491 30.640237 -338.37358 0 200 -338.3807 -338.3807 8.7551084 28.095796 -12.83694 11.006469 -338.3807 0 300 -338.96607 -338.96607 -844.31654 -1037.4236 160.97025 -1656.4963 -338.96607 0 400 -339.04121 -339.04121 -0.29508073 -45.021593 -30.877781 75.014131 -339.04121 0 500 -339.07394 -339.07394 99.305697 140.9911 185.30164 -28.37565 -339.07394 0 600 -339.08295 -339.08295 -4.2989968 33.291138 -7.1590974 -39.029031 -339.08295 0 700 -339.08689 -339.08689 83.944346 -84.895236 -112.20769 448.93596 -339.08689 0 800 -339.09476 -339.09476 -23.861748 -8.6081295 -56.202409 -6.774706 -339.09476 0 900 -339.09944 -339.09944 -4.9267561 -1.7307798 -9.512802 -3.5366865 -339.09944 0 1000 -339.09967 -339.09967 -12.874493 10.625511 -27.759228 -21.489761 -339.09967 0 1100 -339.09984 -339.09984 -11.735339 -7.5193336 -18.966154 -8.7205301 -339.09984 0 1200 -339.1 -339.1 0.72254171 -0.24864221 2.5593055 -0.14303813 -339.1 0 1300 -339.10004 -339.10004 -1.1027384 -1.332441 -1.3006796 -0.67509459 -339.10004 0 1400 -339.10006 -339.10006 0.31448621 0.96168251 0.20771614 -0.22594004 -339.10006 0 1500 -339.10008 -339.10008 5.3849315 7.2053283 -1.7876201 10.737086 -339.10008 0 1600 -339.10011 -339.10011 0.73879149 0.76859485 0.12206762 1.325712 -339.10011 0 1700 -339.10012 -339.10012 -2.0077321 -0.15808661 -3.1005763 -2.7645335 -339.10012 0 1800 -339.10012 -339.10012 -0.023848366 1.1705396 -1.2297779 -0.012306736 -339.10012 0 1900 -339.10012 -339.10012 -2.6691505 -4.5131671 0.070381176 -3.5646656 -339.10012 0 2000 -339.10012 -339.10012 -0.27003221 0.39863341 0.0097890652 -1.2185191 -339.10012 0 2100 -339.10012 -339.10012 -0.15361111 -0.077111737 0.10238469 -0.48610629 -339.10012 0 2200 -339.10012 -339.10012 -0.12464803 -0.081174562 -0.20139412 -0.091375409 -339.10012 0 2300 -339.10012 -339.10012 -0.26033848 -0.091553654 -0.068881931 -0.62057987 -339.10012 0 2400 -339.10012 -339.10012 -0.11809509 -0.17156946 0.017478248 -0.20019406 -339.10012 0 2500 -339.10012 -339.10012 -0.055873858 -0.097378317 -0.095467123 0.025223864 -339.10012 0 2600 -339.10012 -339.10012 -0.018804079 -0.018075113 -0.012031263 -0.02630586 -339.10012 0 2700 -339.10012 -339.10012 0.020191709 0.063270401 0.033406345 -0.036101621 -339.10012 0 2800 -339.10012 -339.10012 -0.017946492 -0.021140113 -0.050607196 0.017907833 -339.10012 0 2900 -339.10012 -339.10012 0.015925899 0.015030496 0.0063998156 0.026347384 -339.10012 0 3000 -339.10012 -339.10012 -4.7448886e-06 0.00055808878 -0.00049338933 -7.8934124e-05 -339.10012 0 3100 -339.10012 -339.10012 -1.8452748e-05 -7.7443925e-06 -6.5056816e-05 1.7442964e-05 -339.10012 0 3194 -339.10012 -339.10012 -3.0588096e-06 -2.6783348e-06 -3.4773075e-06 -3.0207865e-06 -339.10012 0 Loop time of 134.159 on 1 procs for 3194 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 = -337.927780761 -339.100122261 -339.100122261 Force two-norm initial, final = 10.002 9.06473e-09 Force max component initial, final = 8.84431 4.141e-09 Final line search alpha, max atom move = 1 4.141e-09 Iterations, force evaluations = 3194 6386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.45 | 114.45 | 114.45 | 0.0 | 85.31 Neigh | 10.99 | 10.99 | 10.99 | 0.0 | 8.19 Comm | 2.957 | 2.957 | 2.957 | 0.0 | 2.20 Output | 0.042714 | 0.042714 | 0.042714 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.715 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77026 ave 77026 max 77026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77026 Ave neighs/atom = 664.017 Neighbor list builds = 931 Dangerous builds = 572 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3194 -339.06308 -339.06308 57.47199 -3274.6102 3205.3852 241.64097 -339.06308 0 3200 -339.08187 -339.08187 -499.1386 460.28486 -1385.3507 -572.34995 -339.08187 0 3300 -339.08842 -339.08842 -3.8346953 4.6433392 -5.9208558 -10.226569 -339.08842 0 3400 -339.08879 -339.08879 -1.3471172 27.374157 -14.320921 -17.094588 -339.08879 0 3500 -339.08888 -339.08888 -13.213965 -9.8072183 -7.1550367 -22.679639 -339.08888 0 3600 -339.08904 -339.08904 -2.9728974 -2.7619427 -14.891726 8.7349769 -339.08904 0 3700 -339.08907 -339.08907 -2.1348663 -2.9228946 -1.7025274 -1.7791768 -339.08907 0 3800 -339.08909 -339.08909 -2.4866369 -4.6431045 0.63375984 -3.4505661 -339.08909 0 3900 -339.08909 -339.08909 -0.5915541 3.4206277 -5.4208473 0.22555723 -339.08909 0 4000 -339.08909 -339.08909 0.015770991 0.26034639 0.30020243 -0.51323585 -339.08909 0 4100 -339.08909 -339.08909 0.063191815 0.11957986 0.33845725 -0.26846166 -339.08909 0 4200 -339.08909 -339.08909 -0.14733724 -0.74572486 -0.12991038 0.43362352 -339.08909 0 4300 -339.08909 -339.08909 -0.4056197 -0.33556235 -0.51125167 -0.37004506 -339.08909 0 4400 -339.08909 -339.08909 0.0080994093 -0.083103751 0.013211014 0.094190964 -339.08909 0 4500 -339.08909 -339.08909 0.044505203 -0.042613772 -0.026316123 0.2024455 -339.08909 0 4600 -339.08909 -339.08909 0.0078147752 0.12921009 -0.072319389 -0.033446371 -339.08909 0 4700 -339.08909 -339.08909 0.0030899167 0.0032169867 0.0028957499 0.0031570133 -339.08909 0 4800 -339.08909 -339.08909 3.4889514e-06 -1.4782841e-05 4.6692794e-05 -2.1443099e-05 -339.08909 0 4856 -339.08909 -339.08909 0.0004510899 0.00050339734 0.0004283315 0.00042154086 -339.08909 0 Loop time of 66.3182 on 1 procs for 1662 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 = -339.063075692 -339.089091956 -339.089091956 Force two-norm initial, final = 5.44999 1.23098e-06 Force max component initial, final = 3.88711 5.9975e-07 Final line search alpha, max atom move = 1 5.9975e-07 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.71 | 59.71 | 59.71 | 0.0 | 90.04 Neigh | 2.1075 | 2.1075 | 2.1075 | 0.0 | 3.18 Comm | 1.3537 | 1.3537 | 1.3537 | 0.0 | 2.04 Output | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.146 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 191 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -338.85294 -338.85294 290.55265 -2498.2622 1944.8062 1425.114 -338.85294 0 4900 -338.8719 -338.8719 10.571875 43.577192 -4.4714521 -7.3901152 -338.8719 0 5000 -338.87267 -338.87267 4.4679099 -3.926301 19.647272 -2.3172411 -338.87267 0 5100 -338.87268 -338.87268 0.60382778 1.1303431 1.2346361 -0.55349588 -338.87268 0 5200 -338.87268 -338.87268 -1.0013965 -1.743182 -0.20013785 -1.0608698 -338.87268 0 5300 -338.87268 -338.87268 0.050999429 -0.011613811 0.1116831 0.052929001 -338.87268 0 5400 -338.87268 -338.87268 0.78359215 1.3647555 0.76522982 0.22079118 -338.87268 0 5500 -338.87268 -338.87268 0.019971544 0.020788286 0.015623538 0.023502809 -338.87268 0 5600 -338.87268 -338.87268 -0.0054539524 -0.0068670999 -0.016279031 0.0067842734 -338.87268 0 5700 -338.87268 -338.87268 0.0023485091 -0.0011113437 0.00059847545 0.0075583956 -338.87268 0 5800 -338.87268 -338.87268 0.0036297186 0.0029252433 0.0051127008 0.0028512115 -338.87268 0 5900 -338.87268 -338.87268 0.00034245367 0.00096882758 0.0012199743 -0.0011614409 -338.87268 0 5969 -338.87268 -338.87268 -7.2159822e-05 -6.7308631e-05 -7.7546846e-05 -7.1623989e-05 -338.87268 0 Loop time of 44.0373 on 1 procs for 1113 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 = -338.852943765 -338.872683654 -338.872683654 Force two-norm initial, final = 4.15341 1.49189e-07 Force max component initial, final = 2.96584 9.19329e-08 Final line search alpha, max atom move = 1 9.19329e-08 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.448 | 40.448 | 40.448 | 0.0 | 91.85 Neigh | 1.0727 | 1.0727 | 1.0727 | 0.0 | 2.44 Comm | 0.90067 | 0.90067 | 0.90067 | 0.0 | 2.05 Output | 0.021111 | 0.021111 | 0.021111 | 0.0 | 0.05 Modify | 0.0029073 | 0.0029073 | 0.0029073 | 0.0 | 0.01 Other | | 1.592 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5969 -338.87257 -338.87257 0.19343057 -0.70481135 0.51841347 0.76668958 -338.87257 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5969 -338.87257 -338.87257 0.19343057 -0.70481135 0.51841347 0.76668958 -338.87257 0 6000 -338.87257 -338.87257 0.17128833 0.20620154 0.15852907 0.14913438 -338.87257 0 6100 -338.87257 -338.87257 -0.049165854 -0.035322154 -0.037326812 -0.074848595 -338.87257 0 6200 -338.87257 -338.87257 -0.059777331 -0.018124177 -0.051125804 -0.11008201 -338.87257 0 6285 -338.87257 -338.87257 0.017307702 0.011490091 0.006388947 0.034044069 -338.87257 0 Loop time of 12.1751 on 1 procs for 316 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 = -338.872569334 -338.872569365 -338.872569365 Force two-norm initial, final = 0.0015518 4.38424e-05 Force max component initial, final = 0.000910532 4.04312e-05 Final line search alpha, max atom move = 1 4.04312e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13456 | 0.13456 | 0.13456 | 0.0 | 1.11 Output | 0.020481 | 0.020481 | 0.020481 | 0.0 | 0.17 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Other | | 0.6275 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6285 -338.87254 -338.87254 0.099763092 -0.046643563 0.091501623 0.25443122 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6285 -338.87254 -338.87254 0.099763092 -0.046643563 0.091501623 0.25443122 -338.87254 0 6300 -338.87254 -338.87254 0.43099568 0.71110117 0.099856537 0.48202933 -338.87254 0 6400 -338.87254 -338.87254 -0.019205936 -0.0046271442 -0.01401658 -0.038974084 -338.87254 0 6500 -338.87254 -338.87254 -0.012179043 0.021006499 0.032644434 -0.090188062 -338.87254 0 6600 -338.87254 -338.87254 0.0017253356 0.0017284592 0.0017245572 0.0017229902 -338.87254 0 6700 -338.87254 -338.87254 6.2677791e-07 2.36594e-05 -1.8462145e-05 -3.3169221e-06 -338.87254 0 6795 -338.87254 -338.87254 -1.8336898e-08 -4.9225388e-09 -1.8358011e-08 -3.1730146e-08 -338.87254 0 Loop time of 19.6182 on 1 procs for 510 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 = -338.87254386 -338.872543888 -338.872543888 Force two-norm initial, final = 0.000743229 4.4096e-11 Force max component initial, final = 0.000302166 3.76832e-11 Final line search alpha, max atom move = 1 3.76832e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.255 | 18.255 | 18.255 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27258 | 0.27258 | 0.27258 | 0.0 | 1.39 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 1.088 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6795 -338.87261 -338.87261 -0.028603525 0.58847147 -0.34825142 -0.32603063 -338.87261 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6795 -338.87261 -338.87261 -0.028603525 0.58847147 -0.34825142 -0.32603063 -338.87261 0 6800 -338.87261 -338.87261 -0.27860425 -0.54722473 -0.014672098 -0.27391593 -338.87261 0 6900 -338.87261 -338.87261 0.092650434 0.11160947 0.087209646 0.079132188 -338.87261 0 7000 -338.87261 -338.87261 0.044539147 0.050024477 0.046684988 0.036907976 -338.87261 0 7100 -338.87261 -338.87261 0.0081037387 0.0076459206 0.004067348 0.012597948 -338.87261 0 7200 -338.87261 -338.87261 -0.00013291602 -0.0010867618 0.00079345546 -0.00010544174 -338.87261 0 7226 -338.87261 -338.87261 -4.3354093e-06 8.5761739e-06 2.3503675e-05 -4.5086077e-05 -338.87261 0 Loop time of 16.5884 on 1 procs for 431 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 = -338.872607201 -338.87260723 -338.87260723 Force two-norm initial, final = 0.00113109 6.99062e-08 Force max component initial, final = 0.000698878 5.35449e-08 Final line search alpha, max atom move = 1 5.35449e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42585 | 0.42585 | 0.42585 | 0.0 | 2.57 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.7269 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76642 ave 76642 max 76642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76642 Ave neighs/atom = 660.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7226 -338.87256 -338.87256 0.02820062 -0.37518832 0.2284199 0.23137028 -338.87256 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7226 -338.87256 -338.87256 0.02820062 -0.37518832 0.2284199 0.23137028 -338.87256 0 7300 -338.87256 -338.87256 0.023590537 -0.0017577488 0.070887198 0.0016421612 -338.87256 0 7400 -338.87256 -338.87256 -0.011018287 0.0054900506 -0.024710826 -0.013834084 -338.87256 0 7500 -338.87256 -338.87256 0.00019381683 -0.0045009344 0.0052156777 -0.00013329285 -338.87256 0 7589 -338.87256 -338.87256 -6.576391e-06 0.00051292707 -0.00045133383 -8.132241e-05 -338.87256 0 Loop time of 13.9821 on 1 procs for 363 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 = -338.872564451 -338.872564458 -338.872564458 Force two-norm initial, final = 0.0006852 2.26517e-06 Force max component initial, final = 0.000445579 6.13083e-07 Final line search alpha, max atom move = 1 6.13083e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19639 | 0.19639 | 0.19639 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.6922 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76658 ave 76658 max 76658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76658 Ave neighs/atom = 660.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7589 -338.87254 -338.87254 0.00043699299 -0.21304172 0.11960554 0.094747159 -338.87254 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7589 -338.87254 -338.87254 0.00043699299 -0.21304172 0.11960554 0.094747159 -338.87254 0 7600 -338.87254 -338.87254 0.031372763 -0.037345569 0.065982094 0.065481764 -338.87254 0 7700 -338.87254 -338.87254 0.031531732 0.015777672 0.024450367 0.054367156 -338.87254 0 7800 -338.87254 -338.87254 0.0015191357 -0.0026938751 0.0048323469 0.0024189352 -338.87254 0 7900 -338.87254 -338.87254 0.0014004182 -0.0052676714 0.0043789099 0.0050900161 -338.87254 0 8000 -338.87254 -338.87254 -9.3456596e-07 5.3676833e-05 -6.391686e-05 7.4363294e-06 -338.87254 0 8086 -338.87254 -338.87254 -6.8174136e-09 -1.6807177e-09 -1.5442428e-08 -3.3290947e-09 -338.87254 0 Loop time of 19.1267 on 1 procs for 497 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 = -338.872543881 -338.872543888 -338.872543888 Force two-norm initial, final = 0.00045987 2.29538e-11 Force max component initial, final = 0.000253012 1.83397e-11 Final line search alpha, max atom move = 1 1.83397e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42882 | 0.42882 | 0.42882 | 0.0 | 2.24 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.8274 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8086 -338.87255 -338.87255 -0.027322313 -0.051897707 0.011712887 -0.041782117 -338.87255 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8086 -338.87255 -338.87255 -0.027322313 -0.051897707 0.011712887 -0.041782117 -338.87255 0 8100 -338.87255 -338.87255 0.0022733485 -0.18163093 0.021487308 0.16696367 -338.87255 0 8200 -338.87255 -338.87255 0.0016276068 -0.0076842108 0.020944099 -0.0083770683 -338.87255 0 8300 -338.87255 -338.87255 -0.00012999124 -0.00012741085 -0.00012402541 -0.00013853746 -338.87255 0 8400 -338.87255 -338.87255 1.1245362e-10 5.4634976e-09 -3.4529848e-09 -1.6731519e-09 -338.87255 0 8500 -338.87255 -338.87255 -1.152002e-08 -3.2486811e-09 -6.633057e-08 3.5019191e-08 -338.87255 0 8600 -338.87255 -338.87255 2.3640877e-09 7.4128693e-09 3.6507586e-09 -3.9713648e-09 -338.87255 0 Loop time of 19.8781 on 1 procs for 514 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 = -338.872545517 -338.872545523 -338.872545523 Force two-norm initial, final = 0.000343409 1.18131e-11 Force max component initial, final = 0.00011989 8.80363e-12 Final line search alpha, max atom move = 1 8.80363e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33762 | 0.33762 | 0.33762 | 0.0 | 1.70 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.01 Other | | 0.9326 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8600 -338.87254 -338.87254 0.017137431 0.0057082603 0.0077104577 0.037993575 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8600 -338.87254 -338.87254 0.017137431 0.0057082603 0.0077104577 0.037993575 -338.87254 0 8700 -338.87254 -338.87254 0.010474313 0.023875829 0.016605527 -0.0090584165 -338.87254 0 8800 -338.87254 -338.87254 0.01255452 -0.0026501767 0.005878715 0.03443502 -338.87254 0 8838 -338.87254 -338.87254 -0.0087183964 -0.0091169764 -0.0077622065 -0.0092760063 -338.87254 0 Loop time of 9.16184 on 1 procs for 238 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 = -338.872541928 -338.87254193 -338.87254193 Force two-norm initial, final = 0.000173319 1.92613e-05 Force max component initial, final = 6.02123e-05 1.10163e-05 Final line search alpha, max atom move = 1 1.10163e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6433 | 8.6433 | 8.6433 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 1.35 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.3938 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8838 -338.87254 -338.87254 0.0014773717 0.037005892 -0.027137623 -0.0054361543 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8838 -338.87254 -338.87254 0.0014773717 0.037005892 -0.027137623 -0.0054361543 -338.87254 0 8900 -338.87254 -338.87254 0.013283321 0.04738802 -0.0027882916 -0.0047497649 -338.87254 0 8934 -338.87254 -338.87254 0.0024812022 0.010336737 0.0070790232 -0.0099721534 -338.87254 0 Loop time of 3.74118 on 1 procs for 96 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 = -338.872543886 -338.872543888 -338.872543888 Force two-norm initial, final = 0.000175539 2.19087e-05 Force max component initial, final = 6.19166e-05 1.22761e-05 Final line search alpha, max atom move = 1 1.22761e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5813 | 3.5813 | 3.5813 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 1.32 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Other | | 0.1102 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8934 -338.87254 -338.87254 -0.0017476566 -0.017784609 0.020158299 -0.00761666 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8934 -338.87254 -338.87254 -0.0017476566 -0.017784609 0.020158299 -0.00761666 -338.87254 0 9000 -338.87254 -338.87254 -0.012228551 0.0046090406 -0.0067893462 -0.034505349 -338.87254 0 9100 -338.87254 -338.87254 0.00166312 -0.0028539514 0.0026898656 0.0051534456 -338.87254 0 9200 -338.87254 -338.87254 -1.2261997e-05 0.00012705698 -9.2654624e-05 -7.1188352e-05 -338.87254 0 9300 -338.87254 -338.87254 -2.4755077e-08 1.1455972e-08 -1.4232669e-07 5.6605489e-08 -338.87254 0 9306 -338.87254 -338.87254 1.5428083e-07 5.7379433e-06 8.3022366e-06 -1.3577337e-05 -338.87254 0 Loop time of 14.3193 on 1 procs for 372 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 = -338.872542215 -338.872542215 -338.872542215 Force two-norm initial, final = 9.14842e-05 2.01824e-08 Force max component initial, final = 3.19247e-05 1.61246e-08 Final line search alpha, max atom move = 1 1.61246e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.33 | 13.33 | 13.33 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29668 | 0.29668 | 0.29668 | 0.0 | 2.07 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.691 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9306 -338.87254 -338.87254 -0.0059640633 -0.018012284 0.0063163237 -0.0061962292 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9306 -338.87254 -338.87254 -0.0059640633 -0.018012284 0.0063163237 -0.0061962292 -338.87254 0 9397 -338.87254 -338.87254 -0.00089213188 -0.0010756523 -0.00089819965 -0.00070254366 -338.87254 0 Loop time of 3.48909 on 1 procs for 91 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 = -338.87254193 -338.87254193 -338.87254193 Force two-norm initial, final = 8.68424e-05 2.01016e-06 Force max component initial, final = 3.05083e-05 1.27746e-06 Final line search alpha, max atom move = 1 1.27746e-06 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3127 | 3.3127 | 3.3127 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051359 | 0.051359 | 0.051359 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.1248 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9397 -338.87254 -338.87254 -0.0085917709 -0.0089899496 -0.0013616943 -0.015423669 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 9397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9397 -338.87254 -338.87254 -0.0085917709 -0.0089899496 -0.0013616943 -0.015423669 -338.87254 0 9400 -338.87254 -338.87254 0.0025275713 0.059514595 -0.022375814 -0.029556068 -338.87254 0 9488 -338.87254 -338.87254 0.0014629976 0.00017828336 0.0023288797 0.0018818297 -338.87254 0 Loop time of 3.46441 on 1 procs for 91 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 = -338.872543032 -338.872543033 -338.872543033 Force two-norm initial, final = 8.6013e-05 7.30172e-06 Force max component initial, final = 2.96676e-05 2.76581e-06 Final line search alpha, max atom move = 1 2.76581e-06 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2433 | 3.2433 | 3.2433 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072022 | 0.072022 | 0.072022 | 0.0 | 2.08 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Other | | 0.1488 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -338.87254 -338.87254 0.0055300641 0.0028705227 0.0034084642 0.010311205 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 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 : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -338.87254 -338.87254 0.0055300641 0.0028705227 0.0034084642 0.010311205 -338.87254 0 9500 -338.87254 -338.87254 0.012441024 0.022987091 0.005642918 0.0086930639 -338.87254 0 9600 -338.87254 -338.87254 1.067961e-05 1.8772261e-05 3.4914767e-06 9.775092e-06 -338.87254 0 9637 -338.87254 -338.87254 -5.5537539e-07 -5.6848833e-07 -6.1164671e-07 -4.8599112e-07 -338.87254 0 Loop time of 5.74622 on 1 procs for 149 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 = -338.872542308 -338.872542308 -338.872542308 Force two-norm initial, final = 4.29447e-05 1.20306e-09 Force max component initial, final = 1.44435e-05 7.26401e-10 Final line search alpha, max atom move = 1 7.26401e-10 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4454 | 5.4454 | 5.4454 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094328 | 0.094328 | 0.094328 | 0.0 | 1.64 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Other | | 0.206 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76682 ave 76682 max 76682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76682 Ave neighs/atom = 661.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9637 -338.87254 -338.87254 0.0036326761 0.0052174762 -0.00061381319 0.0062943653 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9637 -338.87254 -338.87254 0.0036326761 0.0052174762 -0.00061381319 0.0062943653 -338.87254 0 9700 -338.87254 -338.87254 0.0032381594 0.013129464 -0.0020081392 -0.0014068469 -338.87254 0 9789 -338.87254 -338.87254 -0.0020326204 0.00016829085 0.002431694 -0.008697846 -338.87254 0 Loop time of 5.8679 on 1 procs for 152 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 = -338.87254193 -338.87254193 -338.87254193 Force two-norm initial, final = 4.28517e-05 1.10567e-05 Force max component initial, final = 1.48517e-05 1.03297e-05 Final line search alpha, max atom move = 1 1.03297e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.372 | 5.372 | 5.372 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 2.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Other | | 0.3717 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9789 -338.87254 -338.87254 0.0011667658 0.007912198 0.00012566356 -0.0045375642 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9789 -338.87254 -338.87254 0.0011667658 0.007912198 0.00012566356 -0.0045375642 -338.87254 0 9800 -338.87254 -338.87254 -0.0061140741 -0.0089754742 0.0031311788 -0.012497927 -338.87254 0 9900 -338.87254 -338.87254 0.0015273962 0.00018428094 0.0003099115 0.0040879961 -338.87254 0 10000 -338.87254 -338.87254 -1.1530805e-05 -1.5870721e-05 1.0030401e-06 -1.9724735e-05 -338.87254 0 10100 -338.87254 -338.87254 1.060358e-06 2.4818438e-06 1.2153752e-07 5.7769262e-07 -338.87254 0 10165 -338.87254 -338.87254 1.0430505e-07 9.3430996e-08 -1.5464529e-07 3.7412943e-07 -338.87254 0 Loop time of 14.4732 on 1 procs for 376 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 = -338.872541899 -338.872541899 -338.872541899 Force two-norm initial, final = 4.3704e-05 5.16383e-10 Force max component initial, final = 1.53061e-05 4.44322e-10 Final line search alpha, max atom move = 1 4.44322e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.652 | 13.652 | 13.652 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.01 Other | | 0.7009 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10165 -338.87254 -338.87254 0.0027656245 0.010269992 -0.0039991093 0.0020259908 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10165 -338.87254 -338.87254 0.0027656245 0.010269992 -0.0039991093 0.0020259908 -338.87254 0 10200 -338.87254 -338.87254 -0.0008501219 -0.00082738516 -0.0031783582 0.0014553776 -338.87254 0 10300 -338.87254 -338.87254 -0.00039342499 0.00030098224 0.00054137649 -0.0020226337 -338.87254 0 10400 -338.87254 -338.87254 -8.2849999e-07 -2.6047462e-06 -1.3324189e-06 1.4516652e-06 -338.87254 0 10500 -338.87254 -338.87254 -1.0340562e-07 -1.1559738e-07 -4.5945187e-08 -1.4867431e-07 -338.87254 0 10507 -338.87254 -338.87254 2.2084295e-08 1.1132593e-08 3.9918549e-08 1.5201744e-08 -338.87254 0 Loop time of 13.212 on 1 procs for 342 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 = -338.872542215 -338.872542215 -338.872542215 Force two-norm initial, final = 4.38372e-05 5.92207e-11 Force max component initial, final = 1.53878e-05 4.74079e-11 Final line search alpha, max atom move = 1 4.74079e-11 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25709 | 0.25709 | 0.25709 | 0.0 | 1.95 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.01 Other | | 0.6449 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10507 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10507 -338.87254 -338.87254 -0.0013284215 -0.0054511962 0.0022114999 -0.00074556804 -338.87254 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10507 -338.87254 -338.87254 -0.0013284215 -0.0054511962 0.0022114999 -0.00074556804 -338.87254 0 10600 -338.87254 -338.87254 -5.2640824e-10 -3.6912086e-08 -1.0769745e-07 1.4303031e-07 -338.87254 0 10700 -338.87254 -338.87254 -8.8388768e-09 -1.0800845e-08 -9.3638916e-09 -6.3518943e-09 -338.87254 0 10800 -338.87254 -338.87254 6.1442866e-09 7.066687e-09 4.0239963e-09 7.3421766e-09 -338.87254 0 10868 -338.87254 -338.87254 -3.1844989e-09 -3.031354e-09 -1.8680672e-09 -4.6540755e-09 -338.87254 0 Loop time of 13.8446 on 1 procs for 361 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 = -338.872542014 -338.872542014 -338.872542014 Force two-norm initial, final = 2.20437e-05 7.70811e-12 Force max component initial, final = 7.7275e-06 5.52725e-12 Final line search alpha, max atom move = 1 5.52725e-12 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21368 | 0.21368 | 0.21368 | 0.0 | 1.54 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.01 Other | | 0.5758 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10868 -338.87254 -338.87254 -0.0014369101 -0.004819731 0.0017882401 -0.0012792395 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10868 -338.87254 -338.87254 -0.0014369101 -0.004819731 0.0017882401 -0.0012792395 -338.87254 0 10900 -338.87254 -338.87254 -6.1781504e-06 0.0020045867 0.0034333179 -0.0054564391 -338.87254 0 11000 -338.87254 -338.87254 -1.9764848e-07 -1.2572561e-06 -9.1516107e-07 1.5794717e-06 -338.87254 0 11100 -338.87254 -338.87254 5.1685237e-08 -4.33051e-08 1.4436982e-07 5.399099e-08 -338.87254 0 11200 -338.87254 -338.87254 -6.3438048e-09 -6.963633e-09 -1.2234809e-08 1.6702723e-10 -338.87254 0 11225 -338.87254 -338.87254 1.4223276e-10 8.6738626e-09 -5.9369898e-09 -2.3101746e-09 -338.87254 0 Loop time of 13.6879 on 1 procs for 357 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 = -338.872541899 -338.872541899 -338.872541899 Force two-norm initial, final = 2.18076e-05 1.29032e-11 Force max component initial, final = 7.66048e-06 1.03012e-11 Final line search alpha, max atom move = 1 1.03012e-11 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30238 | 0.30238 | 0.30238 | 0.0 | 2.21 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.038889 | 0.038889 | 0.038889 | 0.0 | 0.28 Other | | 0.5688 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -338.87254 -338.87254 -0.0015453708 -0.0041882386 0.0013650166 -0.0018128905 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -338.87254 -338.87254 -0.0015453708 -0.0041882386 0.0013650166 -0.0018128905 -338.87254 0 11300 -338.87254 -338.87254 -9.6617681e-06 -7.8063238e-05 -5.3368922e-05 0.00010244686 -338.87254 0 11400 -338.87254 -338.87254 -8.2525884e-08 -1.3389052e-07 6.9411295e-08 -1.8309843e-07 -338.87254 0 11434 -338.87254 -338.87254 3.4235396e-08 -5.4858759e-09 4.7447604e-08 6.0744459e-08 -338.87254 0 Loop time of 8.04399 on 1 procs for 209 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 = -338.872541871 -338.872541871 -338.872541871 Force two-norm initial, final = 2.1627e-05 9.28467e-11 Force max component initial, final = 7.59345e-06 7.2141e-11 Final line search alpha, max atom move = 1 7.2141e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5329 | 7.5329 | 7.5329 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 1.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Other | | 0.3517 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -338.87254 -338.87254 -0.0016538006 -0.0035567706 0.00094185049 -0.0023464816 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -338.87254 -338.87254 -0.0016538006 -0.0035567706 0.00094185049 -0.0023464816 -338.87254 0 11500 -338.87254 -338.87254 0.0033004968 0.0026916153 0.0031443768 0.0040654984 -338.87254 0 11572 -338.87254 -338.87254 1.6648078e-07 1.4161965e-06 -2.221265e-06 1.3045108e-06 -338.87254 0 Loop time of 5.35075 on 1 procs for 138 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 = -338.87254193 -338.87254193 -338.87254193 Force two-norm initial, final = 2.15031e-05 3.72247e-09 Force max component initial, final = 7.52642e-06 2.63801e-09 Final line search alpha, max atom move = 1 2.63801e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8962 | 4.8962 | 4.8962 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074435 | 0.074435 | 0.074435 | 0.0 | 1.39 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.3796 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11572 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -338.87254 -338.87254 0.00084066311 0.0017007341 -0.00042012723 0.0012413825 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11572 -338.87254 -338.87254 0.00084066311 0.0017007341 -0.00042012723 0.0012413825 -338.87254 0 11600 -338.87254 -338.87254 -9.2887668e-05 7.7539041e-05 -0.00011085929 -0.00024534276 -338.87254 0 11700 -338.87254 -338.87254 6.3010729e-09 3.5985188e-08 9.311264e-09 -2.6393233e-08 -338.87254 0 11777 -338.87254 -338.87254 -1.6565438e-08 -2.0834386e-08 -2.9011368e-08 1.4944064e-10 -338.87254 0 Loop time of 7.87856 on 1 procs for 205 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 = -338.87254189 -338.87254189 -338.87254189 Force two-norm initial, final = 1.0741e-05 4.6019e-11 Force max component initial, final = 3.75476e-06 3.44543e-11 Final line search alpha, max atom move = 1 3.44543e-11 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4229 | 7.4229 | 7.4229 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.52 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Other | | 0.2567 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11777 -338.87254 -338.87254 0.00081336404 0.0018571675 -0.0005237399 0.0011066645 -338.87254 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11777 -338.87254 -338.87254 0.00081336404 0.0018571675 -0.0005237399 0.0011066645 -338.87254 0 11800 -338.87254 -338.87254 -0.002948904 -0.0047874895 -0.0039254936 -0.00013372894 -338.87254 0 11900 -338.87254 -338.87254 3.0058237e-05 4.8880033e-05 6.3087867e-06 3.4985892e-05 -338.87254 0 12000 -338.87254 -338.87254 -7.7086784e-06 1.9252687e-06 -1.9943181e-05 -5.1081229e-06 -338.87254 0 12004 -338.87254 -338.87254 -3.4298063e-06 9.7364611e-07 -1.446564e-05 3.2025747e-06 -338.87254 0 Loop time of 8.73604 on 1 procs for 227 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 = -338.872541871 -338.872541871 -338.872541871 Force two-norm initial, final = 1.07643e-05 1.82448e-08 Force max component initial, final = 3.77157e-06 1.71796e-08 Final line search alpha, max atom move = 1 1.71796e-08 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1943 | 8.1943 | 8.1943 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.19 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Other | | 0.4371 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -338.87254 -338.87254 0.00078283479 0.0020160326 -0.00064398161 0.00097645336 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -338.87254 -338.87254 0.00078283479 0.0020160326 -0.00064398161 0.00097645336 -338.87254 0 12100 -338.87254 -338.87254 -1.019089e-07 -4.7838755e-08 -1.1140529e-07 -1.4648264e-07 -338.87254 0 12135 -338.87254 -338.87254 -5.4162533e-08 1.9024488e-07 -4.4395033e-08 -3.0833745e-07 -338.87254 0 Loop time of 5.02261 on 1 procs for 131 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 = -338.872541874 -338.872541874 -338.872541874 Force two-norm initial, final = 1.07967e-05 4.41178e-10 Force max component initial, final = 3.78823e-06 3.66186e-10 Final line search alpha, max atom move = 1 3.66186e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6519 | 4.6519 | 4.6519 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092056 | 0.092056 | 0.092056 | 0.0 | 1.83 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.2783 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12135 -338.87254 -338.87254 -0.00038979175 -0.0010271056 0.00032796236 -0.00047023198 -338.87254 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12135 -338.87254 -338.87254 -0.00038979175 -0.0010271056 0.00032796236 -0.00047023198 -338.87254 0 12200 -338.87254 -338.87254 0.00012018379 0.0001706919 8.0872196e-05 0.00010898728 -338.87254 0 12300 -338.87254 -338.87254 -7.6262357e-08 1.308389e-08 -6.9622548e-08 -1.7224841e-07 -338.87254 0 12345 -338.87254 -338.87254 6.1559439e-09 8.2406119e-09 1.5000983e-09 8.7271214e-09 -338.87254 0 Loop time of 8.02994 on 1 procs for 210 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 = -338.87254187 -338.87254187 -338.87254187 Force two-norm initial, final = 5.40207e-06 1.92408e-11 Force max component initial, final = 1.89627e-06 1.03645e-11 Final line search alpha, max atom move = 1 1.03645e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5306 | 7.5306 | 7.5306 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 2.30 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.01 Other | | 0.3138 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12345 -338.87254 -338.87254 -0.00039651015 -0.0009878196 0.00030155726 -0.00050326812 -338.87254 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: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12345 -338.87254 -338.87254 -0.00039651015 -0.0009878196 0.00030155726 -0.00050326812 -338.87254 0 12400 -338.87254 -338.87254 -0.00015762062 -0.00015967005 -0.00015516547 -0.00015802635 -338.87254 0 12402 -338.87254 -338.87254 2.5857861e-08 4.7132197e-05 -3.9928163e-05 -7.1264605e-06 -338.87254 0 Loop time of 2.25102 on 1 procs for 57 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 = -338.872541871 -338.872541871 -338.872541871 Force two-norm initial, final = 5.39344e-06 1.41072e-07 Force max component initial, final = 1.89208e-06 5.59749e-08 Final line search alpha, max atom move = 1 5.59749e-08 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.168 | 2.168 | 2.168 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006762 | 0.006762 | 0.006762 | 0.0 | 0.30 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Other | | 0.07604 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (4.93938 2.85175 135.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58584 5.70351 6.98534 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -337.92778 -337.92778 1403.7037 -1618.9212 -1618.9212 7448.9535 -337.92778 0 100 -338.37358 -338.37358 262.16472 583.68902 172.16491 30.640237 -338.37358 0 200 -338.3807 -338.3807 8.7551084 28.095796 -12.83694 11.006469 -338.3807 0 300 -338.96607 -338.96607 -844.31654 -1037.4236 160.97025 -1656.4963 -338.96607 0 400 -339.04121 -339.04121 -0.29508073 -45.021593 -30.877781 75.014131 -339.04121 0 500 -339.07394 -339.07394 99.305697 140.9911 185.30164 -28.37565 -339.07394 0 600 -339.08295 -339.08295 -4.2989968 33.291138 -7.1590974 -39.029031 -339.08295 0 700 -339.08689 -339.08689 83.944346 -84.895236 -112.20769 448.93596 -339.08689 0 800 -339.09476 -339.09476 -23.861748 -8.6081295 -56.202409 -6.774706 -339.09476 0 900 -339.09944 -339.09944 -4.9267561 -1.7307798 -9.512802 -3.5366865 -339.09944 0 1000 -339.09967 -339.09967 -12.874493 10.625511 -27.759228 -21.489761 -339.09967 0 1100 -339.09984 -339.09984 -11.735339 -7.5193336 -18.966154 -8.7205301 -339.09984 0 1200 -339.1 -339.1 0.72254171 -0.24864221 2.5593055 -0.14303813 -339.1 0 1300 -339.10004 -339.10004 -1.1027384 -1.332441 -1.3006796 -0.67509459 -339.10004 0 1400 -339.10006 -339.10006 0.31448621 0.96168251 0.20771614 -0.22594004 -339.10006 0 1500 -339.10008 -339.10008 5.3849315 7.2053283 -1.7876201 10.737086 -339.10008 0 1600 -339.10011 -339.10011 0.73879149 0.76859485 0.12206762 1.325712 -339.10011 0 1700 -339.10012 -339.10012 -2.0077321 -0.15808661 -3.1005763 -2.7645335 -339.10012 0 1800 -339.10012 -339.10012 -0.023848366 1.1705396 -1.2297779 -0.012306736 -339.10012 0 1900 -339.10012 -339.10012 -2.6691505 -4.5131671 0.070381176 -3.5646656 -339.10012 0 2000 -339.10012 -339.10012 -0.27003221 0.39863341 0.0097890652 -1.2185191 -339.10012 0 2100 -339.10012 -339.10012 -0.15361111 -0.077111737 0.10238469 -0.48610629 -339.10012 0 2200 -339.10012 -339.10012 -0.12464803 -0.081174562 -0.20139412 -0.091375409 -339.10012 0 2300 -339.10012 -339.10012 -0.26033848 -0.091553654 -0.068881931 -0.62057987 -339.10012 0 2400 -339.10012 -339.10012 -0.11809509 -0.17156946 0.017478248 -0.20019406 -339.10012 0 2500 -339.10012 -339.10012 -0.055873858 -0.097378317 -0.095467123 0.025223864 -339.10012 0 2600 -339.10012 -339.10012 -0.018804079 -0.018075113 -0.012031263 -0.02630586 -339.10012 0 2700 -339.10012 -339.10012 0.020191709 0.063270401 0.033406345 -0.036101621 -339.10012 0 2800 -339.10012 -339.10012 -0.017946492 -0.021140113 -0.050607196 0.017907833 -339.10012 0 2900 -339.10012 -339.10012 0.015925899 0.015030496 0.0063998156 0.026347384 -339.10012 0 3000 -339.10012 -339.10012 -4.7448886e-06 0.00055808878 -0.00049338933 -7.8934124e-05 -339.10012 0 3100 -339.10012 -339.10012 -1.8452748e-05 -7.7443925e-06 -6.5056816e-05 1.7442964e-05 -339.10012 0 3194 -339.10012 -339.10012 -3.0588096e-06 -2.6783348e-06 -3.4773075e-06 -3.0207865e-06 -339.10012 0 Loop time of 135.66 on 1 procs for 3194 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 = -337.927780761 -339.100122261 -339.100122261 Force two-norm initial, final = 10.002 9.06473e-09 Force max component initial, final = 8.84431 4.141e-09 Final line search alpha, max atom move = 1 4.141e-09 Iterations, force evaluations = 3194 6386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.02 | 116.02 | 116.02 | 0.0 | 85.52 Neigh | 11.016 | 11.016 | 11.016 | 0.0 | 8.12 Comm | 2.9044 | 2.9044 | 2.9044 | 0.0 | 2.14 Output | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.717 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77026 ave 77026 max 77026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77026 Ave neighs/atom = 664.017 Neighbor list builds = 931 Dangerous builds = 572 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3194 -339.06308 -339.06308 57.47199 -3274.6102 3205.3852 241.64097 -339.06308 0 3200 -339.08187 -339.08187 -499.1386 460.28486 -1385.3507 -572.34995 -339.08187 0 3300 -339.08842 -339.08842 -3.8346953 4.6433392 -5.9208558 -10.226569 -339.08842 0 3400 -339.08879 -339.08879 -1.3471172 27.374157 -14.320921 -17.094588 -339.08879 0 3500 -339.08888 -339.08888 -13.213965 -9.8072183 -7.1550367 -22.679639 -339.08888 0 3600 -339.08904 -339.08904 -2.9728974 -2.7619427 -14.891726 8.7349769 -339.08904 0 3700 -339.08907 -339.08907 -2.1348663 -2.9228946 -1.7025274 -1.7791768 -339.08907 0 3800 -339.08909 -339.08909 -2.4866369 -4.6431045 0.63375984 -3.4505661 -339.08909 0 3900 -339.08909 -339.08909 -0.5915541 3.4206277 -5.4208473 0.22555723 -339.08909 0 4000 -339.08909 -339.08909 0.015770991 0.26034639 0.30020243 -0.51323585 -339.08909 0 4100 -339.08909 -339.08909 0.063191815 0.11957986 0.33845725 -0.26846166 -339.08909 0 4200 -339.08909 -339.08909 -0.14733724 -0.74572486 -0.12991038 0.43362352 -339.08909 0 4300 -339.08909 -339.08909 -0.4056197 -0.33556235 -0.51125167 -0.37004506 -339.08909 0 4400 -339.08909 -339.08909 0.0080994093 -0.083103751 0.013211014 0.094190964 -339.08909 0 4500 -339.08909 -339.08909 0.044505203 -0.042613772 -0.026316123 0.2024455 -339.08909 0 4600 -339.08909 -339.08909 0.0078147752 0.12921009 -0.072319389 -0.033446371 -339.08909 0 4700 -339.08909 -339.08909 0.0030899167 0.0032169867 0.0028957499 0.0031570133 -339.08909 0 4800 -339.08909 -339.08909 3.4889514e-06 -1.4782841e-05 4.6692794e-05 -2.1443099e-05 -339.08909 0 4856 -339.08909 -339.08909 0.0004510899 0.00050339734 0.0004283315 0.00042154086 -339.08909 0 Loop time of 66.2725 on 1 procs for 1662 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 = -339.063075692 -339.089091956 -339.089091956 Force two-norm initial, final = 5.44999 1.23098e-06 Force max component initial, final = 3.88711 5.9975e-07 Final line search alpha, max atom move = 1 5.9975e-07 Iterations, force evaluations = 1662 3324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.96 | 59.96 | 59.96 | 0.0 | 90.47 Neigh | 2.0848 | 2.0848 | 2.0848 | 0.0 | 3.15 Comm | 1.3108 | 1.3108 | 1.3108 | 0.0 | 1.98 Output | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.916 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76810 ave 76810 max 76810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76810 Ave neighs/atom = 662.155 Neighbor list builds = 191 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -339.08783 -339.08783 -1.6964532 12.840798 -32.299924 14.369767 -339.08783 0 4900 -339.08783 -339.08783 0.24286519 0.0034726266 0.82370117 -0.098578238 -339.08783 0 5000 -339.08783 -339.08783 -0.034600951 0.08485503 -0.11591311 -0.072744774 -339.08783 0 5100 -339.08783 -339.08783 -0.016998502 -0.053601796 -0.055466528 0.05807282 -339.08783 0 5200 -339.08783 -339.08783 0.011058791 -0.041167886 0.010715873 0.063628385 -339.08783 0 5300 -339.08783 -339.08783 0.00031775649 -0.0021863603 -0.00017640844 0.0033160382 -339.08783 0 5400 -339.08783 -339.08783 4.248913e-05 2.0553965e-05 7.0744052e-05 3.6169372e-05 -339.08783 0 5473 -339.08783 -339.08783 -6.3426579e-06 -5.382424e-06 -3.7389404e-06 -9.9066092e-06 -339.08783 0 Loop time of 23.8847 on 1 procs for 617 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 = -339.087827493 -339.087829042 -339.087829042 Force two-norm initial, final = 0.0447037 1.41449e-08 Force max component initial, final = 0.0383453 1.17606e-08 Final line search alpha, max atom move = 1 1.17606e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.301 | 22.301 | 22.301 | 0.0 | 93.37 Neigh | 0.024337 | 0.024337 | 0.024337 | 0.0 | 0.10 Comm | 0.48325 | 0.48325 | 0.48325 | 0.0 | 2.02 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 1.074 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76674 ave 76674 max 76674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76674 Ave neighs/atom = 660.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5473 -338.8523 -338.8523 290.92051 -2493.8927 1948.3805 1418.2736 -338.8523 0 5500 -338.87056 -338.87056 40.899264 69.680957 5.5293572 47.487479 -338.87056 0 5600 -338.87193 -338.87193 -4.3880573 -10.489789 1.752396 -4.4267787 -338.87193 0 5700 -338.87194 -338.87194 1.1014397 -0.55084277 -0.03004498 3.8852069 -338.87194 0 5800 -338.87194 -338.87194 -0.13610554 0.27191653 -0.52133894 -0.1588942 -338.87194 0 5900 -338.87194 -338.87194 -0.028992942 -0.12535997 -0.056085216 0.094466358 -338.87194 0 6000 -338.87194 -338.87194 -0.20626884 0.036795303 -0.13897193 -0.5166299 -338.87194 0 6100 -338.87194 -338.87194 -0.11399315 -0.066348384 -0.064386704 -0.21124436 -338.87194 0 6200 -338.87194 -338.87194 -0.048892022 -0.012791358 -0.063081247 -0.07080346 -338.87194 0 6300 -338.87194 -338.87194 -0.00051552268 -0.0032883311 0.0021261798 -0.00038441674 -338.87194 0 6400 -338.87194 -338.87194 -3.7395087e-05 -0.00011640331 3.6392602e-05 -3.2174557e-05 -338.87194 0 6500 -338.87194 -338.87194 2.0157896e-07 -2.8370501e-06 2.6752145e-06 7.6657252e-07 -338.87194 0 Loop time of 40.8362 on 1 procs for 1027 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 = -338.852300482 -338.871942565 -338.871942565 Force two-norm initial, final = 4.14867 7.33714e-09 Force max component initial, final = 2.96065 3.37687e-09 Final line search alpha, max atom move = 1 3.37687e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.193 | 37.193 | 37.193 | 0.0 | 91.08 Neigh | 1.0356 | 1.0356 | 1.0356 | 0.0 | 2.54 Comm | 0.67735 | 0.67735 | 0.67735 | 0.0 | 1.66 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.064646 | 0.064646 | 0.064646 | 0.0 | 0.16 Other | | 1.865 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6500 -338.87184 -338.87184 0.13526269 -0.72761507 0.49861721 0.63478594 -338.87184 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 6500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6500 -338.87184 -338.87184 0.13526269 -0.72761507 0.49861721 0.63478594 -338.87184 0 6600 -338.87184 -338.87184 -0.085964483 -0.057456933 -0.083291732 -0.11714479 -338.87184 0 6694 -338.87184 -338.87184 0.072751919 0.089913132 0.075254858 0.053087768 -338.87184 0 Loop time of 7.50648 on 1 procs for 194 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 = -338.871839294 -338.871839323 -338.871839323 Force two-norm initial, final = 0.00146969 0.000167141 Force max component initial, final = 0.000864122 0.000106782 Final line search alpha, max atom move = 1 0.000106782 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9838 | 6.9838 | 6.9838 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14081 | 0.14081 | 0.14081 | 0.0 | 1.88 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.01 Other | | 0.3813 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -338.87183 -338.87183 0.92645444 0.33100064 0.72841111 1.7199516 -338.87183 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 6694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -338.87183 -338.87183 0.92645444 0.33100064 0.72841111 1.7199516 -338.87183 0 6700 -338.87183 -338.87183 0.22574989 0.16205046 0.082513156 0.43268604 -338.87183 0 6800 -338.87183 -338.87183 -0.011229115 -0.029461428 -0.024435864 0.020209946 -338.87183 0 6900 -338.87183 -338.87183 -0.017828576 0.0028471541 -0.0044120289 -0.051920853 -338.87183 0 7000 -338.87183 -338.87183 0.016269303 0.0066185277 0.006664425 0.035524957 -338.87183 0 7100 -338.87183 -338.87183 -0.00052799168 -0.0092049128 0.0072862221 0.00033471565 -338.87183 0 7200 -338.87183 -338.87183 1.5023554e-07 3.4553685e-07 -7.9176408e-08 1.8434617e-07 -338.87183 0 7300 -338.87183 -338.87183 8.905364e-09 2.0834842e-08 1.5637655e-08 -9.7564047e-09 -338.87183 0 7400 -338.87183 -338.87183 6.1896005e-11 -1.5681235e-10 -1.2983883e-09 1.6408887e-09 -338.87183 0 7446 -338.87183 -338.87183 -1.0958937e-09 2.671375e-09 -1.5102021e-09 -4.4488541e-09 -338.87183 0 Loop time of 29.0605 on 1 procs for 752 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 = -338.871825317 -338.871825342 -338.871825342 Force two-norm initial, final = 0.00235805 6.56562e-12 Force max component initial, final = 0.00204263 5.2835e-12 Final line search alpha, max atom move = 1 5.2835e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.079 | 27.079 | 27.079 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33473 | 0.33473 | 0.33473 | 0.0 | 1.15 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 1.644 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7446 -338.8719 -338.8719 1.1551809 1.7379304 0.51198322 1.2156292 -338.8719 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7446 -338.8719 -338.8719 1.1551809 1.7379304 0.51198322 1.2156292 -338.8719 0 7500 -338.8719 -338.8719 -0.0068657062 0.036753876 -0.0051266377 -0.052224356 -338.8719 0 7577 -338.8719 -338.8719 0.010079033 0.0085655198 -0.0003248193 0.021996399 -338.8719 0 Loop time of 5.06575 on 1 procs for 131 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 = -338.871900997 -338.871901019 -338.871901019 Force two-norm initial, final = 0.00266678 3.30048e-05 Force max component initial, final = 0.00206398 2.61232e-05 Final line search alpha, max atom move = 1 2.61232e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7203 | 4.7203 | 4.7203 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055616 | 0.055616 | 0.055616 | 0.0 | 1.10 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Other | | 0.2894 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -338.87185 -338.87185 -1.1759864 -1.5273502 -0.64325157 -1.3573574 -338.87185 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -338.87185 -338.87185 -1.1759864 -1.5273502 -0.64325157 -1.3573574 -338.87185 0 7600 -338.87185 -338.87185 0.077430923 -0.054088521 0.24532483 0.041056454 -338.87185 0 7700 -338.87185 -338.87185 0.010150402 0.0093426566 0.014892592 0.0062159561 -338.87185 0 7751 -338.87185 -338.87185 -0.0098528493 -0.0056855577 -0.0045031645 -0.019369826 -338.87185 0 Loop time of 6.71814 on 1 procs for 174 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 = -338.871851824 -338.871851834 -338.871851834 Force two-norm initial, final = 0.00256296 2.94256e-05 Force max component initial, final = 0.0018139 2.30038e-05 Final line search alpha, max atom move = 1 2.30038e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3776 | 6.3776 | 6.3776 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 2.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.2013 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76570 ave 76570 max 76570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76570 Ave neighs/atom = 660.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7751 -338.87183 -338.87183 0.021090239 -0.20788859 0.12660938 0.14454993 -338.87183 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 7751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7751 -338.87183 -338.87183 0.021090239 -0.20788859 0.12660938 0.14454993 -338.87183 0 7800 -338.87183 -338.87183 0.023368257 0.047057054 -0.025031724 0.048079442 -338.87183 0 7900 -338.87183 -338.87183 -0.036036981 -0.059682217 -0.020006798 -0.028421928 -338.87183 0 8000 -338.87183 -338.87183 -0.00028807867 -0.00011909593 0.00070373804 -0.0014488781 -338.87183 0 8031 -338.87183 -338.87183 -0.00010199169 -0.00020779245 9.9783012e-05 -0.00019796563 -338.87183 0 Loop time of 10.7901 on 1 procs for 280 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 = -338.871825335 -338.871825342 -338.871825342 Force two-norm initial, final = 0.000475386 3.76246e-07 Force max component initial, final = 0.000246891 2.46776e-07 Final line search alpha, max atom move = 1 2.46776e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23271 | 0.23271 | 0.23271 | 0.0 | 2.16 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.5136 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8031 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8031 -338.87182 -338.87182 0.0030604186 -0.040732454 0.022855446 0.027058264 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 8031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8031 -338.87182 -338.87182 0.0030604186 -0.040732454 0.022855446 0.027058264 -338.87182 0 8100 -338.87182 -338.87182 0.0015149706 0.0016549612 -0.012523405 0.015413356 -338.87182 0 8200 -338.87182 -338.87182 0.0026240651 -0.010703319 0.00067965474 0.01789586 -338.87182 0 8294 -338.87182 -338.87182 -0.0038341394 0.0006129526 -0.0075536662 -0.0045617047 -338.87182 0 Loop time of 10.2173 on 1 procs for 263 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 = -338.871821057 -338.871821064 -338.871821064 Force two-norm initial, final = 0.000340156 1.15525e-05 Force max component initial, final = 0.000124018 8.97081e-06 Final line search alpha, max atom move = 1 8.97081e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.397 | 9.397 | 9.397 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27054 | 0.27054 | 0.27054 | 0.0 | 2.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.5489 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8294 -338.87184 -338.87184 -0.86061732 -0.20011597 -0.68328851 -1.6984475 -338.87184 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 8294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8294 -338.87184 -338.87184 -0.86061732 -0.20011597 -0.68328851 -1.6984475 -338.87184 0 8300 -338.87184 -338.87184 -0.032294033 0.023957636 -0.015816133 -0.1050236 -338.87184 0 8329 -338.87184 -338.87184 0.014881941 -0.010455482 0.01036958 0.044731726 -338.87184 0 Loop time of 1.33978 on 1 procs for 35 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 = -338.871839313 -338.871839322 -338.871839322 Force two-norm initial, final = 0.0022173 7.39483e-05 Force max component initial, final = 0.00201709 5.31238e-05 Final line search alpha, max atom move = 1 5.31238e-05 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 3.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Other | | 0.01015 | | | 0.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8329 -338.87183 -338.87183 0.031330571 -0.091275562 0.067271285 0.11799599 -338.87183 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 8329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8329 -338.87183 -338.87183 0.031330571 -0.091275562 0.067271285 0.11799599 -338.87183 0 8400 -338.87183 -338.87183 -0.0096415582 0.05532226 0.04573913 -0.12998606 -338.87183 0 8500 -338.87183 -338.87183 0.011838051 0.0043966254 0.024996559 0.0061209703 -338.87183 0 8584 -338.87183 -338.87183 0.0031136826 0.0058813134 0.00074837855 0.0027113558 -338.87183 0 Loop time of 9.87773 on 1 procs for 255 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 = -338.871827392 -338.871827395 -338.871827395 Force two-norm initial, final = 0.000247161 1.0779e-05 Force max component initial, final = 0.000140133 6.9847e-06 Final line search alpha, max atom move = 1 6.9847e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1917 | 9.1917 | 9.1917 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.66 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.5216 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8584 -338.87182 -338.87182 0.84352065 0.28743762 0.61965422 1.6234701 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 8584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8584 -338.87182 -338.87182 0.84352065 0.28743762 0.61965422 1.6234701 -338.87182 0 8600 -338.87182 -338.87182 0.143255 0.21148722 0.042087566 0.17619022 -338.87182 0 8700 -338.87182 -338.87182 0.0011893223 -0.0016888306 -0.0047609774 0.010017775 -338.87182 0 8800 -338.87182 -338.87182 -0.0098359377 -0.0022427075 -0.011428945 -0.015836161 -338.87182 0 8900 -338.87182 -338.87182 0.00010827188 0.00099827738 0.00012561555 -0.00079907731 -338.87182 0 9000 -338.87182 -338.87182 -4.5116692e-10 -1.5303496e-07 7.4329955e-07 -5.9161809e-07 -338.87182 0 9100 -338.87182 -338.87182 1.2707956e-08 1.0725426e-08 1.5333575e-08 1.2064866e-08 -338.87182 0 9200 -338.87182 -338.87182 -6.4456616e-09 9.3968826e-10 -9.2415412e-09 -1.1035132e-08 -338.87182 0 9242 -338.87182 -338.87182 2.5709704e-09 2.5357156e-09 -1.8295328e-10 5.3601489e-09 -338.87182 0 Loop time of 23.9849 on 1 procs for 658 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 = -338.871821054 -338.871821064 -338.871821064 Force two-norm initial, final = 0.00210353 8.44494e-12 Force max component initial, final = 0.00192805 6.36576e-12 Final line search alpha, max atom move = 1 6.36576e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.393 | 22.393 | 22.393 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31231 | 0.31231 | 0.31231 | 0.0 | 1.30 Output | 0.016929 | 0.016929 | 0.016929 | 0.0 | 0.07 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.09 Other | | 1.241 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9242 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9242 -338.87182 -338.87182 0.0018970252 1.8557786e-05 0.0021910325 0.0034814854 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 9242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9242 -338.87182 -338.87182 0.0018970252 1.8557786e-05 0.0021910325 0.0034814854 -338.87182 0 9300 -338.87182 -338.87182 0.0049027182 0.00375279 0.0066888995 0.0042664651 -338.87182 0 9400 -338.87182 -338.87182 -0.00078394599 0.00036201901 -0.00045374764 -0.0022601093 -338.87182 0 9500 -338.87182 -338.87182 1.0289171e-05 1.399858e-05 2.3083325e-05 -6.2143923e-06 -338.87182 0 9600 -338.87182 -338.87182 -4.2220349e-07 1.7361771e-06 -2.6480415e-06 -3.5474605e-07 -338.87182 0 9667 -338.87182 -338.87182 4.8508506e-09 8.6945972e-10 2.5811956e-09 1.1101897e-08 -338.87182 0 Loop time of 15.3944 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820424 -338.871820426 -338.871820426 Force two-norm initial, final = 0.000167015 2.42021e-11 Force max component initial, final = 6.0263e-05 1.31847e-11 Final line search alpha, max atom move = 1 1.31847e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.463 | 14.463 | 14.463 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23423 | 0.23423 | 0.23423 | 0.0 | 1.52 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.6954 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9667 -338.87183 -338.87183 -0.005048558 0.040439528 -0.024898806 -0.030686395 -338.87183 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 9667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9667 -338.87183 -338.87183 -0.005048558 0.040439528 -0.024898806 -0.030686395 -338.87183 0 9700 -338.87183 -338.87183 -0.008734949 -0.0094356277 -0.0088041221 -0.0079650973 -338.87183 0 9800 -338.87183 -338.87183 0.0010328125 0.0018419558 -0.00044289572 0.0016993773 -338.87183 0 9900 -338.87183 -338.87183 0.0013636535 0.0022545026 0.0019843979 -0.00014794003 -338.87183 0 10000 -338.87183 -338.87183 0.00014263931 -4.7793776e-05 0.00028631628 0.00018939543 -338.87183 0 10100 -338.87183 -338.87183 3.309226e-08 -1.5232644e-07 6.7398465e-08 1.8420475e-07 -338.87183 0 10166 -338.87183 -338.87183 -1.238863e-09 -3.6003025e-08 2.1125309e-08 1.1161127e-08 -338.87183 0 Loop time of 18.1507 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87182534 -338.871825342 -338.871825342 Force two-norm initial, final = 0.000180312 5.85256e-11 Force max component initial, final = 6.41513e-05 4.27576e-11 Final line search alpha, max atom move = 1 4.27576e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.054 | 17.054 | 17.054 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37289 | 0.37289 | 0.37289 | 0.0 | 2.05 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.7221 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10166 -338.87182 -338.87182 0.0033938332 -0.025280752 0.015841658 0.019620593 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 10166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10166 -338.87182 -338.87182 0.0033938332 -0.025280752 0.015841658 0.019620593 -338.87182 0 10200 -338.87182 -338.87182 -0.010220098 -0.010170006 -0.016289935 -0.0042003516 -338.87182 0 10300 -338.87182 -338.87182 0.00040093513 -0.00035076086 0.0013488063 0.00020475991 -338.87182 0 10400 -338.87182 -338.87182 9.7010205e-06 0.00023055786 -0.00025118225 4.9727458e-05 -338.87182 0 10500 -338.87182 -338.87182 -4.1338796e-05 -0.00012262463 4.4595532e-05 -4.5987286e-05 -338.87182 0 10518 -338.87182 -338.87182 2.8551083e-05 0.00019711396 -7.938746e-05 -3.2073245e-05 -338.87182 0 Loop time of 12.8082 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871822189 -338.87182219 -338.87182219 Force two-norm initial, final = 9.39101e-05 2.68138e-07 Force max component initial, final = 3.26129e-05 2.34095e-07 Final line search alpha, max atom move = 1 2.34095e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.059 | 12.059 | 12.059 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21009 | 0.21009 | 0.21009 | 0.0 | 1.64 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.5377 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -338.87182 -338.87182 0.0016860054 -0.014978387 0.0089897873 0.011046616 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 10518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -338.87182 -338.87182 0.0016860054 -0.014978387 0.0089897873 0.011046616 -338.87182 0 10600 -338.87182 -338.87182 -0.00097974963 0.00026882201 -0.0014930954 -0.0017149755 -338.87182 0 10700 -338.87182 -338.87182 7.5978017e-05 6.7102562e-05 7.8415976e-05 8.2415512e-05 -338.87182 0 10800 -338.87182 -338.87182 -7.5687738e-07 -9.6253748e-07 -9.0726474e-07 -4.0082992e-07 -338.87182 0 10849 -338.87182 -338.87182 5.619445e-09 8.463664e-08 -1.3812643e-07 7.0348123e-08 -338.87182 0 Loop time of 12.0461 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820425 -338.871820426 -338.871820426 Force two-norm initial, final = 8.71249e-05 2.12409e-10 Force max component initial, final = 3.15487e-05 1.6404e-10 Final line search alpha, max atom move = 1 1.6404e-10 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25646 | 0.25646 | 0.25646 | 0.0 | 2.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.01 Other | | 0.5555 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10849 -338.87182 -338.87182 -7.8944405e-05 -0.0050701409 0.0022965585 0.0025367492 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10849 -338.87182 -338.87182 -7.8944405e-05 -0.0050701409 0.0022965585 0.0025367492 -338.87182 0 10900 -338.87182 -338.87182 0.00033749447 0.0036806829 -0.0003748055 -0.0022933939 -338.87182 0 11000 -338.87182 -338.87182 -3.4172651e-07 0.00021060955 -0.00031202478 0.00010039006 -338.87182 0 11100 -338.87182 -338.87182 -4.9900571e-08 3.4099322e-07 -4.1622168e-08 -4.4907276e-07 -338.87182 0 11144 -338.87182 -338.87182 5.7221528e-09 -3.0696664e-08 -4.9124315e-08 9.6987437e-08 -338.87182 0 Loop time of 10.7231 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87182005 -338.871820051 -338.871820051 Force two-norm initial, final = 8.37962e-05 1.49164e-10 Force max component initial, final = 3.0468e-05 1.15183e-10 Final line search alpha, max atom move = 1 1.15183e-10 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13414 | 0.13414 | 0.13414 | 0.0 | 1.25 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.4723 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11144 -338.87182 -338.87182 -0.0018153552 0.0050350318 -0.0044758319 -0.0060052654 -338.87182 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 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 : 11144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11144 -338.87182 -338.87182 -0.0018153552 0.0050350318 -0.0044758319 -0.0060052654 -338.87182 0 11200 -338.87182 -338.87182 -0.0086299788 -0.011019952 -0.0082074789 -0.0066625057 -338.87182 0 11300 -338.87182 -338.87182 -0.0006277509 -0.004442867 -0.0011624868 0.0037221011 -338.87182 0 11400 -338.87182 -338.87182 -0.00037228388 -0.0002659958 -0.0021240459 0.00127319 -338.87182 0 11473 -338.87182 -338.87182 0.00033287362 0.00025568825 0.0012924994 -0.00054956677 -338.87182 0 Loop time of 11.9405 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871821063 -338.871821064 -338.871821064 Force two-norm initial, final = 8.41752e-05 1.87959e-06 Force max component initial, final = 3.0667e-05 1.53499e-06 Final line search alpha, max atom move = 1 1.53499e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.29 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.6038 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76578 ave 76578 max 76578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76578 Ave neighs/atom = 660.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11473 -338.87182 -338.87182 0.0014579442 -0.0035270784 0.0043784434 0.0035224676 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11473 -338.87182 -338.87182 0.0014579442 -0.0035270784 0.0043784434 0.0035224676 -338.87182 0 11500 -338.87182 -338.87182 -0.0011371259 -0.0015911562 -0.0012150761 -0.00060514548 -338.87182 0 11600 -338.87182 -338.87182 -4.7902546e-07 1.1354754e-05 6.7019719e-06 -1.9493802e-05 -338.87182 0 11700 -338.87182 -338.87182 3.2794941e-08 3.9237605e-08 5.4597775e-08 4.5494428e-09 -338.87182 0 11800 -338.87182 -338.87182 -1.7193987e-09 -3.1651663e-09 2.6803909e-09 -4.6734207e-09 -338.87182 0 11821 -338.87182 -338.87182 -1.5674931e-09 -5.9991863e-10 1.5585896e-09 -5.6611503e-09 -338.87182 0 Loop time of 12.6622 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820383 -338.871820384 -338.871820384 Force two-norm initial, final = 4.2495e-05 8.10784e-12 Force max component initial, final = 1.54676e-05 6.72324e-12 Final line search alpha, max atom move = 1 6.72324e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13617 | 0.13617 | 0.13617 | 0.0 | 1.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.01 Other | | 0.5976 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -338.87182 -338.87182 0.00069096672 -0.0012564475 0.0013928266 0.0019365211 -338.87182 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -338.87182 -338.87182 0.00069096672 -0.0012564475 0.0013928266 0.0019365211 -338.87182 0 11900 -338.87182 -338.87182 -0.0013989587 0.0047217207 -0.0073099464 -0.0016086503 -338.87182 0 12000 -338.87182 -338.87182 1.5156437e-05 -7.4485607e-05 0.00012978378 -9.8288627e-06 -338.87182 0 12100 -338.87182 -338.87182 -1.3678794e-06 1.3769119e-05 -2.8545516e-05 1.0672758e-05 -338.87182 0 12140 -338.87182 -338.87182 1.2790869e-07 9.4495848e-08 1.311333e-08 2.7611689e-07 -338.87182 0 Loop time of 11.597 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.87182005 -338.871820051 -338.871820051 Force two-norm initial, final = 4.18614e-05 4.29623e-10 Force max component initial, final = 1.51996e-05 3.27919e-10 Final line search alpha, max atom move = 1 3.27919e-10 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.817 | 10.817 | 10.817 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21006 | 0.21006 | 0.21006 | 0.0 | 1.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.5685 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12140 -338.87182 -338.87182 0.00025699315 0.0012699704 -0.00030028194 -0.00019870904 -338.87182 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12140 -338.87182 -338.87182 0.00025699315 0.0012699704 -0.00030028194 -0.00019870904 -338.87182 0 12200 -338.87182 -338.87182 -0.00032557763 7.8043753e-05 -0.00026389092 -0.00079088571 -338.87182 0 12300 -338.87182 -338.87182 1.0286026e-08 -2.0267277e-08 7.3123262e-09 4.3813029e-08 -338.87182 0 12382 -338.87182 -338.87182 -2.127219e-08 2.7141985e-09 -6.3488488e-08 -3.0422795e-09 -338.87182 0 Loop time of 8.79172 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820065 -338.871820065 -338.871820065 Force two-norm initial, final = 4.17658e-05 7.70911e-11 Force max component initial, final = 1.50997e-05 7.53996e-11 Final line search alpha, max atom move = 1 7.53996e-11 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1897 | 8.1897 | 8.1897 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2425 | 0.2425 | 0.2425 | 0.0 | 2.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.01 Other | | 0.3588 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12382 -338.87182 -338.87182 -7.4106268e-05 -0.00095124443 0.00036209731 0.00036682831 -338.87182 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12382 -338.87182 -338.87182 -7.4106268e-05 -0.00095124443 0.00036209731 0.00036682831 -338.87182 0 12400 -338.87182 -338.87182 0.0010036135 -0.0066904571 -0.0067372871 0.016438585 -338.87182 0 12500 -338.87182 -338.87182 1.2706984e-06 -2.9178282e-06 1.0592937e-05 -3.8630134e-06 -338.87182 0 12544 -338.87182 -338.87182 -7.7677717e-06 -4.9287461e-06 -7.5138276e-06 -1.0860741e-05 -338.87182 0 Loop time of 5.8925 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820014 -338.871820014 -338.871820014 Force two-norm initial, final = 2.09085e-05 1.68798e-08 Force max component initial, final = 7.58342e-06 1.28983e-08 Final line search alpha, max atom move = 1 1.28983e-08 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5463 | 5.5463 | 5.5463 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078868 | 0.078868 | 0.078868 | 0.0 | 1.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Other | | 0.2668 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12544 -338.87182 -338.87182 -0.00019037854 -0.00032459504 -6.8633058e-05 -0.00017790752 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12544 -338.87182 -338.87182 -0.00019037854 -0.00032459504 -6.8633058e-05 -0.00017790752 -338.87182 0 12600 -338.87182 -338.87182 -0.0013957312 -0.00012507363 -0.0028803912 -0.0011817288 -338.87182 0 12700 -338.87182 -338.87182 5.1187464e-06 -0.00015663485 0.00049944726 -0.00032745618 -338.87182 0 12800 -338.87182 -338.87182 9.5717167e-05 9.0208038e-05 7.6934553e-05 0.00012000891 -338.87182 0 12899 -338.87182 -338.87182 -6.0805279e-06 -5.9848334e-06 -6.1069399e-06 -6.1498104e-06 -338.87182 0 Loop time of 12.9454 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 = -338.871820051 -338.871820051 -338.871820051 Force two-norm initial, final = 2.08724e-05 1.26964e-08 Force max component initial, final = 7.5162e-06 7.30358e-09 Final line search alpha, max atom move = 1 7.30358e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 1.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.5834 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12899 -338.87182 -338.87182 9.8811879e-05 7.4770976e-05 7.7456151e-05 0.00014420851 -338.87182 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12899 -338.87182 -338.87182 9.8811879e-05 7.4770976e-05 7.7456151e-05 0.00014420851 -338.87182 0 12900 -338.87182 -338.87182 -0.017626205 -0.015030569 -0.015429928 -0.022418117 -338.87182 0 12901 -338.87182 -338.87182 0.00060122519 0.0016569354 0.0015503957 -0.0014036556 -338.87182 0 Loop time of 0.093328 on 1 procs for 2 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 = -338.871820022 -338.871820022 -338.871820022 Force two-norm initial, final = 1.04356e-05 4.97449e-06 Force max component initial, final = 3.75766e-06 1.96779e-06 Final line search alpha, max atom move = 1 1.96779e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092392 | 0.092392 | 0.092392 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.06 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01 Other | | 0.0006175 | | | 0.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12901 -338.87182 -338.87182 0.0006789919 0.0018955507 0.0015281644 -0.0013867395 -338.87182 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12901 -338.87182 -338.87182 0.0006789919 0.0018955507 0.0015281644 -0.0013867395 -338.87182 0 13000 -338.87182 -338.87182 -1.2322165e-07 -1.302063e-06 1.2246751e-06 -2.9227705e-07 -338.87182 0 13051 -338.87182 -338.87182 1.714095e-08 1.3136028e-07 3.6771168e-08 -1.167086e-07 -338.87182 0 Loop time of 5.44737 on 1 procs for 150 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820014 -338.871820014 -338.871820014 Force two-norm initial, final = 1.15986e-05 2.1448e-10 Force max component initial, final = 3.79192e-06 1.56005e-10 Final line search alpha, max atom move = 1 1.56005e-10 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1147 | 5.1147 | 5.1147 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077461 | 0.077461 | 0.077461 | 0.0 | 1.42 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Other | | 0.2547 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13051 -338.87182 -338.87182 5.0646419e-05 0.00039667762 -0.00012804055 -0.00011669781 -338.87182 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13051 -338.87182 -338.87182 5.0646419e-05 0.00039667762 -0.00012804055 -0.00011669781 -338.87182 0 13100 -338.87182 -338.87182 -9.7706156e-06 -1.8222431e-05 -1.6689903e-05 5.6004875e-06 -338.87182 0 13102 -338.87182 -338.87182 -1.2403082e-07 -9.1401514e-06 1.0025128e-05 -1.2570687e-06 -338.87182 0 Loop time of 1.85341 on 1 procs for 51 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820029 -338.871820029 -338.871820029 Force two-norm initial, final = 1.04469e-05 2.42479e-08 Force max component initial, final = 3.78332e-06 1.19059e-08 Final line search alpha, max atom move = 1 1.19059e-08 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046142 | 0.046142 | 0.046142 | 0.0 | 2.49 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Other | | 0.1084 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13102 -338.87182 -338.87182 -2.2042011e-05 -0.0002271826 8.7314586e-05 7.3741987e-05 -338.87182 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13102 -338.87182 -338.87182 -2.2042011e-05 -0.0002271826 8.7314586e-05 7.3741987e-05 -338.87182 0 13155 -338.87182 -338.87182 1.7527592e-06 -1.2919731e-06 -5.0937134e-07 7.0596221e-06 -338.87182 0 Loop time of 1.93348 on 1 procs for 53 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820019 -338.871820019 -338.871820019 Force two-norm initial, final = 5.22622e-06 1.32474e-08 Force max component initial, final = 1.89386e-06 8.38408e-09 Final line search alpha, max atom move = 1 8.38408e-09 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8345 | 1.8345 | 1.8345 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Other | | 0.07248 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13155 -338.87182 -338.87182 -2.6948055e-05 -0.00017986076 5.0325074e-05 4.8691523e-05 -338.87182 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: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13155 -338.87182 -338.87182 -2.6948055e-05 -0.00017986076 5.0325074e-05 4.8691523e-05 -338.87182 0 13200 -338.87182 -338.87182 5.1779255e-05 -5.2526102e-05 0.00017029929 3.7564575e-05 -338.87182 0 13300 -338.87182 -338.87182 -4.5298147e-09 1.3990891e-09 -1.2164361e-10 -1.486689e-08 -338.87182 0 13331 -338.87182 -338.87182 8.4222668e-09 -3.8523735e-08 3.4445325e-08 2.9345211e-08 -338.87182 0 Loop time of 6.39467 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820014 -338.871820014 -338.871820014 Force two-norm initial, final = 5.22188e-06 7.1483e-11 Force max component initial, final = 1.88966e-06 4.57512e-11 Final line search alpha, max atom move = 1 4.57512e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0725 | 6.0725 | 6.0725 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 2.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Other | | 0.1844 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -338.87182 -338.87182 -3.5475326e-05 -0.00013913351 2.4413846e-05 8.2936844e-06 -338.87182 0 Loop time of 1.90735e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -338.87182 -338.87182 -3.5475326e-05 -0.00013913351 2.4413846e-05 8.2936844e-06 -338.87182 0 13400 -338.87182 -338.87182 2.7902529e-08 -1.3878113e-07 -8.7724544e-08 3.1021326e-07 -338.87182 0 13446 -338.87182 -338.87182 -3.7715093e-08 -6.1264663e-08 -1.5498308e-07 1.0310247e-07 -338.87182 0 Loop time of 4.22093 on 1 procs for 115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -338.871820015 -338.871820015 -338.871820015 Force two-norm initial, final = 5.21972e-06 2.56203e-10 Force max component initial, final = 1.88538e-06 1.84059e-10 Final line search alpha, max atom move = 1 1.84059e-10 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0112 | 4.0112 | 4.0112 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065892 | 0.065892 | 0.065892 | 0.0 | 1.56 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Other | | 0.1434 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76586 ave 76586 max 76586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76586 Ave neighs/atom = 660.224 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:46 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 ***********************************************************